Gaussian 16 GINC-CIBELES16 LAMSABHI Optimization 9-agua-BF3/ CONF94 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.366,-.839,.7257;2.4136,-1.2436,-.1429;1.8992,-.4241,1.9426;.68,.2087,.1155;.8632,-2.7062,1.3158;.4764,2.7046,.8317;-.2662,-1.7699,-2.2275;-1.1905,2.2972,-.1975;2.1262,-1.0966,-3.3496;-.6124,2.2764,1.821;1.9448,-.9094,-1.8174;-.4521,-2.3063,-.8167;.7313,.8093,-2.7739;.9636,2.3398,-2.7391;-1.1909,.425,2.7976;.2514,.8026,3.1221;-2.5279,-.5141,.2736;-2.0564,-.973,-1.1348;-.8991,1.8432,-1.7536;-2.0565,.9685,-.8823;-2.3755,-1.7325,2.4137;-1.046,-1.4835,1.6187;.4234,-1.9548,.9097;-.4583,2.834,1.0147;1.5238,-.761,-2.6835;-.9316,-2.1595,-1.6464;.2761,1.6755,-2.8134;-.6385,1.1685,3.094;-2.5958,-.2828,-.6719;-1.6214,1.9352,-1.0576;-1.8884,-1.0683,1.9225; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121559/Gau-268786.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121559/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF94 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF94 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 6 7 8 8 9 10 10 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 11 23 24 26 24 30 25 24 28 25 26 25 27 27 28 31 28 29 31 26 29 27 30 29 30 31 23 31 1.4197 1.392 1.393 1.4722 1.7707 0.9607 0.9612 0.9655 1.5145 1.0278 0.9588 0.9924 1.6878 0.9744 0.9695 1.7613 0.9793 0.9588 0.9726 1.866 0.9625 0.9758 1.8533 1.7131 0.9908 1.5913 1.0073 1.3786 1.0745 0.959 1.6982 0.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 29 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 15 15 15 17 17 21 1 1 1 1 1 1 2 17 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 11 31 5 22 22 8 10 10 11 13 13 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 109.706 108.0428 109.4502 110.3268 111.2175 108.0253 109.2312 163.135 110.6378 113.3217 115.8926 105.6618 103.2987 112.0909 107.0251 123.9951 112.0759 103.6086 110.6531 100.02 106.0476 114.1771 113.8814 106.302 104.9065 104.0905 104.4611 109.6236 110.362 108.046 110.4997 108.723 107.872 120.2552 99.3223 119.1771 98.4246 107.4443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 24 24 2 25 28 26 27 29 23 24 24 2 25 28 26 27 29 23 8 10 11 13 15 18 19 20 22 8 10 11 13 15 18 19 20 22 30 28 25 27 31 29 30 30 31 30 28 25 27 31 29 30 30 31 1 1 6 3 1 3 1 1 6 1 1 6 3 1 3 1 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.2598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.2849 176.6561 179.4705 165.4191 168.8726 178.0159 179.3818 171.074 183.9316 176.6577 190.1961 181.0731 182.3121 183.4108 179.459 179.0937 174.7088 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 3 4 23 2 2 3 3 4 4 1 1 1 1 1 5 5 5 6 6 8 8 6 6 10 10 9 9 11 11 7 7 12 12 13 13 14 14 10 10 10 16 16 16 31 31 29 29 29 17 17 18 18 1 1 1 1 1 1 1 1 1 2 2 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 17 17 17 17 17 29 29 29 29 2 2 2 23 23 23 23 23 23 25 25 31 31 31 31 31 31 28 28 28 28 30 30 30 30 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 31 31 29 29 31 31 31 30 30 30 30 11 11 11 5 22 5 22 5 22 9 13 15 17 21 15 17 21 15 16 15 16 19 20 19 20 14 19 14 19 17 20 17 20 8 20 8 20 17 21 22 17 21 22 18 20 15 21 22 8 19 8 19 -148.8669 -28.5529 88.8453 61.6178 -166.2752 -59.7616 72.3454 179.0269 -48.8661 -173.4428 43.4963 -26.9693 81.5118 -154.4002 103.2179 -148.301 -24.213 -111.9015 -3.4342 -1.7134 106.7539 -14.272 103.7346 -125.6448 -7.6382 -66.5036 167.329 64.6694 -61.498 -128.8925 -14.5898 -21.8247 92.478 87.7089 -31.5618 -33.716 -152.9868 -9.507 -154.3619 90.7657 -116.481 98.6641 -16.2083 38.6214 -79.6366 89.3891 -128.763 -13.3091 5.2645 123.4321 -109.1047 9.0628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1116.5479278715 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.13D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 30 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00130 0.00359 0.00435 0.00480 0.00583 0.00682 0.00718 0.00848 0.00997 0.01294 0.01342 0.01453 0.01640 0.01790 0.01924 0.02099 0.02440 0.02543 0.02694 0.03229 0.03326 0.03498 0.03601 0.03988 0.04188 0.04805 0.04985 0.05158 0.05297 0.05525 0.06253 0.06381 0.06575 0.06866 0.07112 0.07211 0.07403 0.07682 0.07780 0.08094 0.08195 0.08402 0.08770 0.09561 0.09718 0.10339 0.10755 0.11276 0.11691 0.12048 0.12297 0.13860 0.14222 0.14920 0.15223 0.15805 0.16194 0.17973 0.18977 0.20696 0.21975 0.33006 0.34619 0.35504 0.40506 0.41377 0.43902 0.44917 0.45797 0.47202 0.47459 0.50120 0.50738 0.51873 0.52205 0.52542 0.54208 0.54819 0.54957 0.55238 0.55423 0.55765 0.55867 0.56670 0.75271 1.51622 -4.31460080e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.69399 2.65096 2.67546 2.77637 3.38326 1.81910 1.83065 1.83230 2.85518 1.95449 1.81846 1.86747 3.34817 1.84846 1.84230 3.37376 1.85349 1.81599 1.83909 3.62400 1.83015 1.84734 3.50580 3.29007 1.87184 3.06490 1.89282 2.68092 2.01162 1.81872 3.28409 1.86733 1.92222 1.87855 1.92416 1.91689 1.94906 1.87098 1.84578 2.84651 1.92843 1.96312 2.04123 1.73061 1.77175 1.98185 1.85965 2.18157 2.01416 1.80358 1.99425 1.75339 1.87739 2.08151 2.15091 1.87582 1.79921 1.81217 1.81943 1.93494 1.90163 1.86489 1.90644 1.87046 1.88434 2.08185 1.72192 2.08672 1.74959 1.86969 3.03520 2.78404 3.11389 3.15367 2.83272 2.92411 3.05525 3.10986 2.93861 3.24982 3.10807 3.35393 3.28131 3.19034 3.18888 3.17820 3.10422 3.04706 -2.56657 -0.47718 1.55808 0.98733 -2.97959 -1.15556 1.16070 3.02731 -0.93962 -2.93522 0.74405 -0.45624 1.43779 -2.65333 1.81434 -2.57482 -0.38275 -1.57097 0.28768 0.16397 2.02262 -0.61204 1.36679 -2.45630 -0.47748 -0.68749 2.98029 1.73358 -0.88182 -2.22701 -0.22280 -0.34817 1.65604 1.19474 -0.81987 -1.26209 3.00648 -0.19000 -2.72171 1.58507 -2.01521 1.73628 -0.24013 0.61880 -1.42484 1.55079 -2.27489 -0.24123 0.20321 2.20512 -1.78089 0.22102 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -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 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00007 -0.00001 0.00012 -0.00006 -0.00014 -0.00000 0.00000 -0.00000 0.00007 -0.00002 -0.00001 -0.00002 0.00016 -0.00000 -0.00002 -0.00014 0.00001 -0.00000 -0.00003 0.00043 -0.00001 0.00001 -0.00040 -0.00011 0.00001 -0.00017 0.00004 -0.00008 0.00007 -0.00000 0.00001 -0.00002 0.00005 -0.00007 0.00007 -0.00005 0.00002 -0.00002 0.00015 0.00010 0.00003 -0.00010 0.00020 -0.00018 -0.00006 0.00016 0.00003 -0.00019 0.00005 0.00005 0.00004 0.00009 -0.00002 -0.00028 -0.00037 -0.00005 -0.00002 0.00002 -0.00001 0.00000 -0.00015 -0.00003 -0.00006 0.00005 0.00028 -0.00026 0.00003 -0.00008 0.00007 0.00003 -0.00008 -0.00009 -0.00016 0.00024 -0.00002 -0.00005 0.00011 -0.00006 0.00000 0.00025 0.00023 0.00000 -0.00017 0.00017 0.00015 -0.00014 0.00006 0.00004 0.00028 0.00020 0.00017 0.00002 0.00024 -0.00010 0.00012 -0.00004 0.00018 -0.00029 -0.00008 -0.00034 -0.00005 -0.00007 -0.00023 0.00007 0.00004 0.00056 0.00055 0.00033 0.00033 -0.00042 -0.00044 -0.00030 -0.00031 -0.00108 0.00006 -0.00127 -0.00012 0.00004 -0.00002 0.00015 0.00008 0.00008 0.00009 0.00129 0.00131 -0.00014 -0.00002 -0.00002 -0.00011 0.00001 0.00001 0.00012 0.00031 -0.00022 -0.00039 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0.00008 -0.00003 0.00005 -0.00006 -0.00005 0.00005 -0.00001 0.00009 -0.00000 0.00000 -0.00005 -0.00005 0.00031 0.00028 0.00029 0.00023 0.00020 0.00021 0.00012 0.00002 -0.00028 -0.00022 -0.00023 0.00007 0.00006 -0.00000 -0.00001 -0.00005 -0.00001 0.00012 -0.00004 -0.00012 -0.00000 0.00001 -0.00001 0.00013 -0.00005 -0.00000 -0.00004 0.00030 0.00001 -0.00002 -0.00010 0.00001 0.00001 -0.00002 0.00039 -0.00001 0.00002 -0.00038 -0.00005 0.00001 -0.00013 0.00003 -0.00005 0.00005 -0.00000 -0.00005 -0.00001 0.00006 -0.00005 0.00003 -0.00005 0.00004 -0.00003 0.00008 0.00010 0.00006 -0.00006 0.00020 -0.00028 -0.00005 0.00025 0.00002 -0.00024 0.00008 0.00008 0.00005 0.00007 -0.00008 -0.00021 -0.00033 -0.00003 0.00003 0.00002 0.00000 0.00005 -0.00009 -0.00003 -0.00004 0.00008 0.00023 -0.00023 0.00000 -0.00003 0.00005 0.00002 -0.00016 -0.00050 0.00002 0.00020 0.00010 0.00001 -0.00001 -0.00010 -0.00007 0.00013 0.00019 0.00015 -0.00010 0.00016 0.00020 -0.00015 -0.00005 0.00004 0.00028 0.00022 0.00017 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3.15387 2.83283 2.92411 3.05524 3.10976 2.93853 3.24995 3.10827 3.35407 3.28121 3.19050 3.18907 3.17804 3.10417 3.04710 -2.56628 -0.47695 1.55825 0.98726 -2.97939 -1.15575 1.16078 3.02717 -0.93948 -2.93553 0.74391 -0.45635 1.43791 -2.65318 1.81443 -2.57449 -0.38240 -1.57026 0.28836 0.16422 2.02284 -0.61268 1.36614 -2.45678 -0.47795 -0.68849 2.98033 1.73236 -0.88201 -2.22702 -0.22278 -0.34803 1.65621 1.19482 -0.81978 -1.26085 3.00774 -0.18983 -2.72145 1.58534 -2.01509 1.73649 -0.23992 0.61905 -1.42451 1.55030 -2.27550 -0.24181 0.20314 2.20501 -1.78091 0.22095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001713 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.156939e-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 1 1 1 1 2 5 6 7 8 8 9 10 10 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 11 23 24 26 24 30 25 24 28 25 26 25 27 27 28 31 28 29 31 26 29 27 30 29 30 31 23 31 1.4256 1.4028 1.4158 1.4692 1.7903 0.9626 0.9687 0.9696 1.5109 1.0343 0.9623 0.9882 1.7718 0.9782 0.9749 1.7853 0.9808 0.961 0.9732 1.9177 0.9685 0.9776 1.8552 1.741 0.9905 1.6219 1.0016 1.4187 1.0645 0.9624 1.7379 0.9881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 29 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 15 15 15 17 17 21 1 1 1 1 1 1 2 17 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 11 31 5 22 22 8 10 10 11 13 13 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 110.135 107.6331 110.246 109.8296 111.673 107.1991 105.7553 163.0931 110.4911 112.4785 116.9541 99.1566 101.514 113.5515 106.5502 124.9948 115.4027 103.3375 114.262 100.4617 107.5663 119.2618 123.2382 107.4767 103.0869 103.8295 104.2456 110.864 108.9556 106.8504 109.2309 107.1693 107.9645 119.2814 98.6588 119.56 100.2442 107.1254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 24 24 2 25 28 26 27 29 23 24 24 2 25 28 26 27 29 8 10 11 13 15 18 19 20 22 8 10 11 13 15 18 19 20 30 28 25 27 31 29 30 30 31 30 28 25 27 31 29 30 30 1 1 6 3 1 3 1 1 6 1 1 6 3 1 3 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.9043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 159.5136 178.4127 180.6921 162.3031 167.539 175.0529 178.1819 168.3697 186.2008 178.0795 192.166 188.0054 182.7931 182.7092 182.0972 177.8586 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 3 4 23 2 2 3 3 4 4 1 1 1 1 1 5 5 5 6 6 8 8 6 6 10 10 9 9 11 11 7 7 12 12 13 13 14 14 10 10 10 16 16 16 31 31 29 29 29 17 17 18 1 1 1 1 1 1 1 1 1 2 2 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 17 17 17 17 17 29 29 29 2 2 2 23 23 23 23 23 23 25 25 31 31 31 31 31 31 28 28 28 28 30 30 30 30 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 31 31 29 29 31 31 31 30 30 30 11 11 11 5 22 5 22 5 22 9 13 15 17 21 15 17 21 15 16 15 16 19 20 19 20 14 19 14 19 17 20 17 20 8 20 8 20 17 21 22 17 21 22 18 20 15 21 22 8 19 8 -147.0534 -27.3403 89.2714 56.57 -170.7182 -66.2084 66.5034 173.4518 -53.8364 -168.1755 42.6311 -26.1405 82.3793 -152.0244 103.9541 -147.5261 -21.9298 -90.0099 16.483 9.3946 115.8875 -35.067 78.3111 -140.7355 -27.3574 -39.3904 170.7582 99.3268 -50.5247 -127.5981 -12.7657 -19.9485 94.8839 68.4537 -46.9752 -72.3122 172.2588 -10.8864 -155.9422 90.818 -115.4628 99.4814 -13.7584 35.4549 -81.6374 88.8536 -130.3417 -13.8217 11.6433 126.3441 -102.0375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0349632722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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4.267669 5.888549 3.860611 4.615923 2.608736 5.315868 6.504133 2.285770 3.007880 2.251715 2.993934 4.842354 3.742725 1.569324 0.000000 1.469193 2.374963 2.376713 2.322310 0.962624 4.099419 3.171190 4.712369 4.583503 4.436551 3.265845 1.895599 4.637250 6.026667 3.461515 3.456449 3.397854 3.391878 4.933440 4.338613 3.238731 1.737868 0.000000 3.847544 4.808269 3.813109 2.752991 5.535253 0.968738 5.313704 1.510896 6.088243 0.988224 4.904727 5.156068 4.240021 4.381636 3.126876 2.993114 3.994834 4.509921 2.918927 3.062854 5.167185 4.350805 4.692141 0.000000 3.371609 2.755219 4.630014 2.977427 4.412242 4.422885 2.039645 4.734406 0.962286 5.674962 0.978161 3.067244 1.785316 3.240372 6.190395 5.979913 5.075782 3.966422 3.785949 4.469761 6.508479 5.066105 3.887461 5.184908 0.000000 3.482560 3.799595 4.808959 3.199760 3.458371 4.936028 0.969614 4.584281 3.581462 5.512120 3.124614 0.974901 3.438848 4.850273 5.112055 5.582774 3.005410 1.741031 3.932913 3.426670 4.364326 3.317418 2.844219 5.383957 2.949685 0.000000 4.594155 4.676008 5.585822 3.367867 6.066110 3.640310 3.308373 3.072497 3.415267 4.781247 3.313769 4.354949 0.980823 0.960983 6.013284 6.077019 4.660811 3.752556 1.621878 3.067389 6.777624 5.635172 5.227099 3.990399 2.761046 3.943276 0.000000 3.590255 4.932717 2.965713 3.378975 4.511067 2.866154 5.996194 3.589547 7.256031 1.771774 5.796892 5.122827 6.044513 6.691481 0.973202 0.968471 3.824716 4.932287 4.985403 4.276772 3.489765 3.078792 3.927178 2.719238 6.354509 5.706915 6.082799 0.000000 4.284889 5.251236 5.170208 3.416321 4.725834 4.168201 3.241745 2.989576 5.563530 4.120692 4.824888 2.979973 4.109967 4.917794 3.850430 4.862676 0.977571 0.990537 2.916940 1.418679 3.428120 3.047639 3.851289 4.100834 4.693910 2.715976 3.997063 4.513924 0.000000 4.555280 5.368031 5.220579 3.189802 5.881858 2.807416 4.123057 1.034271 5.437357 3.092412 4.722704 4.408162 3.191074 3.268137 4.246778 4.788326 2.979140 2.940148 1.001637 1.064503 5.172132 4.485023 4.920071 2.538494 4.540874 4.169838 2.620793 4.408392 2.482461 0.000000 3.476343 4.809487 3.763282 3.414596 3.316578 4.236258 4.515437 4.097404 6.605401 3.675534 5.369694 3.306869 5.724544 6.761058 1.917738 3.095953 1.855190 3.057277 4.852341 3.529012 0.962423 0.988150 2.710292 4.257708 5.735970 3.836500 5.887767 2.859482 2.804954 4.308351 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5761,-1.6004,-.4368;-.3565,-2.5944,-.8545;1.7538,-1.695,-1.1931;-.0255,-.3351,-.6411;1.1602,-2.6121,1.2095;.5058,1.0311,-2.0118;-2.1495,-.8038,1.4967;-.1262,2.47,-.9085;-3.5042,-2.0438,-.4133;1.7521,1.772,-1.5698;-1.9761,-1.8624,-.6396;-.7173,-1.1378,1.9017;-2.9064,.3171,-.8039;-3.5016,1.4448,-1.7141;2.9407,.8892,.1418;2.9748,.0002,-1.1008;.6255,1.5034,2.033;-.8364,.9895,2.1435;-1.696,2.2161,-.5277;-.6133,2.3504,.7275;2.74,.3508,2.6074;1.7678,-.3939,1.626;.8438,-1.727,1.0022;.8472,1.9342,-1.9324;-2.7885,-1.4042,-.3449;-1.4938,-.622,2.1874;-2.962,1.2876,-.9346;3.1083,.9163,-.8164;-.3018,1.8114,2.0023;-.8757,2.7128,-.2384;2.1642,.4837,1.8478; 0.5041865 0.4597913 0.3808184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.16D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 -8.61152296e-01 -7.86629661e-01 3.89345397e-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 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.000333078 -0.003748247 0.002235253 0.005894610 -0.002432846 -0.005501290 0.001473131 0.002540908 0.007522878 -0.007080963 0.007007869 -0.004307124 0.001351635 -0.001027802 0.000641631 0.003148081 -0.000772617 -0.000480846 0.003412146 0.001048369 -0.002774603 -0.000456857 -0.000984040 -0.001235692 0.002095189 -0.001302221 -0.002257687 -0.000042731 0.000168591 0.000989844 0.002387508 -0.000867098 0.004107113 0.002973252 -0.000352230 0.004501610 0.001873671 -0.002225781 -0.000056154 0.002565870 0.002362262 -0.000834359 -0.001758572 -0.002631431 -0.000224789 0.004605504 -0.002425152 0.000217651 -0.000140137 -0.000836367 0.001950215 -0.000318451 -0.000759208 -0.000167625 -0.001265274 -0.000081166 0.001530727 0.001053148 0.001870748 -0.000272539 -0.001635688 -0.002215962 0.001831332 0.003408184 -0.002287952 -0.000910424 -0.004591688 -0.001269987 -0.001957657 -0.001482534 0.002051617 0.000097945 -0.005358111 0.000968867 -0.000234060 -0.003211997 0.000162950 -0.001214221 -0.002743477 0.000468435 -0.000670202 -0.001654983 0.002620225 0.000234255 -0.001994947 -0.000898016 -0.000416418 -0.000774122 0.001322339 -0.001267681 -0.002064475 0.004524940 -0.001077084 0.007522878 0.002546717 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99291642665 -1012.99291689747 -0.000000470820 -1012.99291689902 -0.000000001559 -1012.99291690298 -0.000000003954 -1012.99291690318 -0.000000000198 -1012.99291690322 -0.000000000041 -1012.99291690 6 1.009877072660e+03 -4.644528921817e+03 1.500435952183e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29795.800S Wed Mar 13 08:59:56 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.830285 -0.350026 -0.368705 -0.354944 0.294125 0.248590 0.329904 0.527675 0.315382 0.452507 0.300968 0.304762 0.424782 0.270548 0.361110 0.272241 0.351370 0.397733 0.503151 0.555609 0.292022 0.376754 -0.812044 -0.679215 -0.694241 -0.612322 -0.688649 -0.625741 -0.694603 -0.810878 -0.718149 -0.00000 -24.64989 -24.64977 -24.64248 -19.17985 -19.16746 -19.15871 -19.15856 -19.14226 -19.13775 -19.13710 -19.12600 -19.12464 -6.86208 -1.20454 -1.16119 -1.15837 -1.08727 -1.05774 -1.05080 -1.04363 -1.03320 -1.02651 -1.02557 -1.01080 -1.01051 -0.58787 -0.58656 -0.58459 -0.58086 -0.57503 -0.57357 -0.54770 -0.54212 -0.53845 -0.53399 -0.52765 -0.50693 -0.50310 -0.46293 -0.45729 -0.44390 -0.43395 -0.43095 -0.42156 -0.41580 -0.41508 -0.40979 -0.40728 -0.39905 -0.38722 -0.38540 -0.37511 -0.36952 -0.36005 -0.35422 -0.35137 -0.34030 -0.33686 -0.33552 -0.32107 -0.31843 -0.02652 -0.00841 0.01053 0.02549 0.03226 0.05295 0.06234 0.07067 0.07568 0.09182 0.10036 0.10702 0.11675 0.12372 0.12535 0.13088 0.13417 0.13635 0.14363 0.15193 0.15377 0.16089 0.16852 0.17861 0.18030 0.18566 0.18858 0.19495 0.19874 0.20715 0.21106 0.21290 0.21616 0.22021 0.22399 0.23197 0.23466 0.23924 0.24480 0.25279 0.25845 0.26686 0.26820 0.27045 0.27360 0.27630 0.27827 0.28697 0.28978 0.29817 0.30517 0.30946 0.31841 0.32261 0.32598 0.33025 0.34373 0.34972 0.36161 0.36370 0.38470 0.39619 0.40463 0.42349 0.43107 0.44136 0.45392 0.47006 0.47655 0.47932 0.48908 0.49275 0.50203 0.50713 0.51521 0.51907 0.53201 0.54004 0.55231 0.55628 0.56265 0.57866 0.58618 0.59202 0.59721 0.60387 0.61230 0.62240 0.63081 0.64816 0.65007 0.65220 0.66926 0.68017 0.69572 0.77576 0.92502 0.93023 0.93870 0.95416 0.96690 0.97030 0.97556 0.98686 0.98977 0.99493 1.00090 1.00392 1.02377 1.03046 1.03503 1.03883 1.04142 1.05632 1.06120 1.06458 1.07641 1.07993 1.08819 1.09398 1.11439 1.12062 1.13089 1.16232 1.18595 1.22253 1.23495 1.23627 1.26475 1.26723 1.28055 1.29335 1.29534 1.30504 1.32057 1.32706 1.33944 1.34568 1.35509 1.35612 1.37707 1.38225 1.40097 1.40792 1.41730 1.41844 1.42766 1.43212 1.44609 1.45388 1.46691 1.47570 1.48264 1.49114 1.52037 1.52377 1.53204 1.53332 1.56009 1.58682 1.59344 1.59537 1.61178 1.62727 1.63350 1.66509 1.67343 1.67686 1.68587 1.70915 1.71867 1.72239 1.73669 1.73894 1.76641 1.77146 1.79148 1.79670 1.83316 1.83650 1.88525 1.93038 2.00083 2.00701 2.01950 2.02818 2.06901 2.09559 2.11246 2.12647 2.16317 2.18127 2.22331 2.23055 2.24453 2.26421 2.29190 2.31190 2.31795 2.32877 2.35368 2.36830 2.39238 2.40470 2.43078 2.45372 2.46763 2.48244 2.52946 2.60357 2.61087 2.62626 2.64846 2.66820 2.68124 2.70773 2.71997 2.73796 2.76775 2.78262 2.79401 2.81438 2.85026 2.91519 3.04925 3.06315 3.07872 3.10052 3.10649 3.10734 3.11863 3.12219 3.13265 3.13354 3.14063 3.14616 3.14934 3.16297 3.17429 3.21812 3.23880 3.26613 3.27782 3.29192 3.29358 3.30864 3.34009 3.35225 3.35488 3.36782 3.50180 3.54263 3.65027 3.68059 3.68234 3.71168 3.71561 3.72512 3.72869 3.78019 3.80559 3.81271 3.82449 3.83958 3.84357 3.84885 3.87155 3.88045 3.89199 3.89451 3.90400 3.91036 3.91554 3.92750 3.93358 3.94280 3.95832 3.97730 4.09423 4.23143 4.24494 4.36511 4.65542 4.68208 4.94343 4.97456 4.98396 4.99412 5.02241 5.03351 5.05916 5.10716 5.16972 5.31092 5.35169 5.37016 5.40206 5.41145 5.43051 5.44726 5.48209 5.56396 5.60700 5.63091 5.64121 5.65265 5.66471 5.69416 5.72543 5.73302 5.81542 6.34512 6.35649 6.40468 6.42341 6.46202 6.50333 6.56813 6.64653 6.66345 14.56527 49.85900 49.88351 49.88547 49.90483 49.91540 49.92158 49.93329 49.94196 49.96472 66.83365 66.85140 66.87147 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.795362 -0.331692 -0.368547 -0.383677 0.297905 0.252248 0.335490 0.486619 0.318980 0.407023 0.294747 0.310172 0.413211 0.295680 0.341789 0.279008 0.347473 0.375852 0.460089 0.519963 0.292396 0.356741 -0.783951 -0.625632 -0.683925 -0.625806 -0.705019 -0.612687 -0.668652 -0.697867 -0.693291 -0.00000 -1.05132065e+00 -8.78750520e-01 4.02527418e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6722 -2.2336 1.0231 3.6299 -68.2716 -85.8563 -83.4270 0.8659 22.2803 -5.3851 10.9133 -6.6713 -4.2420 0.8659 22.2803 -5.3851 -76.2569 -37.8921 -9.3480 -14.1724 -31.5149 -2.1826 14.7733 -8.7862 12.7106 5.0776 -1479.2359 -1406.5551 -954.9889 22.4905 212.5611 25.4367 -41.3024 145.2888 9.7925 -435.5569 -340.3726 -424.6349 -3.5462 63.2130 -35.0325 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9929169 5.474E-9 8.752E-6 -4.3231594,0.5865972,3.7365622,2.72944,-13.6311345,-11.4575195 C01 [X(B1F3H18O9)] 0.5111928 -0.870404 -1.01024 0.000004865 0.000002596 0.000009754 0.000006468 -0.000007169 -0.000013656 0.000001516 0.000002869 0.000002292 -0.000005064 -0.000000317 -0.000007223 -0.000001538 -0.000002116 -0.000006607 -0.000001343 -0.000006359 -0.000008902 -0.000012540 -0.000005475 -0.000000552 -0.000006609 -0.000001352 -0.000035362 -0.000000841 0.000004731 -0.000010959 0.000003926 0.000016590 -0.000007682 0.000007963 -0.000002721 0.000010906 -0.000005324 -0.000002398 0.000000152 0.000009534 -0.000001487 -0.000008591 0.000006008 0.000009389 -0.000000476 0.000001599 -0.000001746 0.000002781 0.000002653 -0.000003939 0.000000890 -0.000000235 -0.000023805 0.000009890 -0.000003792 0.000002168 0.000000699 -0.000001833 0.000008302 0.000004922 -0.000004951 0.000005750 0.000005127 0.000002087 -0.000000049 0.000004690 0.000012606 -0.000003934 -0.000004431 -0.000003497 -0.000004157 0.000007165 -0.000005068 0.000003559 0.000030082 -0.000010999 -0.000001444 0.000008207 0.000012843 0.000005135 -0.000002278 -0.000017456 -0.000008976 -0.000000806 0.000006657 -0.000001395 0.000001732 0.000005550 0.000015560 -0.000004768 0.000010921 -0.000006541 0.000015896 -0.000014106 0.000008732 -0.000002891 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3415,-.8401,.802;2.476,-1.2,.0175;1.7516,-.3889,2.0655;.6597,.1964,.1199;.8628,-2.7441,1.2721;.533,2.1169,.6887;-.147,-1.6181,-2.1948;-1.1584,2.3285,-.1953;2.2411,-1.0577,-3.1966;-.482,2.2764,1.8028;2.0411,-.8083,-1.6745;-.3923,-2.1786,-.7975;.7236,.8388,-2.7671;.6199,2.2908,-3.3463;-1.1863,.3985,2.8515;.2925,.6827,3.1122;-2.575,-.4853,.2817;-2.0672,-.8821,-1.1319;-1.0054,1.9184,-1.7707;-2.1141,1.0754,-.862;-2.4474,-1.751,2.4057;-1.1027,-1.53,1.6274;.4144,-1.9751,.9058;-.2196,2.6739,.937;1.6304,-.6842,-2.5535;-.8434,-2.0091,-1.645;.1236,1.6046,-2.8921;-.5784,1.1059,3.1295;-2.6397,-.2266,-.6588;-1.6789,2.0308,-1.038;-1.9419,-1.095,1.9154; Gaussian 16 GINC-CIBELES16 LAMSABHI Optimization 9-agua-BF3/ CONF94 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3415,-.8401,.802;2.476,-1.2,.0175;1.7516,-.3889,2.0655;.6597,.1964,.1199;.8628,-2.7441,1.2721;.5331,2.1169,.6887;-.147,-1.6181,-2.1948;-1.1584,2.3285,-.1953;2.2411,-1.0577,-3.1966;-.482,2.2764,1.8028;2.0411,-.8083,-1.6745;-.3923,-2.1786,-.7975;.7236,.8388,-2.7671;.6199,2.2908,-3.3463;-1.1863,.3985,2.8515;.2925,.6827,3.1122;-2.575,-.4853,.2817;-2.0672,-.8821,-1.1319;-1.0054,1.9184,-1.7707;-2.1141,1.0754,-.862;-2.4474,-1.751,2.4057;-1.1027,-1.53,1.6274;.4144,-1.9751,.9058;-.2196,2.6739,.937;1.6304,-.6842,-2.5535;-.8434,-2.0091,-1.645;.1236,1.6046,-2.8921;-.5784,1.1059,3.1295;-2.6397,-.2266,-.6588;-1.6789,2.0308,-1.038;-1.9419,-1.095,1.9154; Optimization 9-agua-BF3/ CONF94 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF94/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 1 1 1 1 2 5 6 7 8 8 9 10 10 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 11 23 24 26 24 30 25 24 28 25 26 25 27 27 28 31 28 29 31 26 29 27 30 29 30 31 23 31 1.4256 1.4028 1.4158 1.4692 1.7903 0.9626 0.9687 0.9696 1.5109 1.0343 0.9623 0.9882 1.7718 0.9782 0.9749 1.7853 0.9808 0.961 0.9732 1.9177 0.9685 0.9776 1.8552 1.741 0.9905 1.6219 1.0016 1.4187 1.0645 0.9624 1.7379 0.9881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 29 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 15 15 15 17 17 21 1 1 1 1 1 1 2 17 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 11 31 5 22 22 8 10 10 11 13 13 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 110.135 107.6331 110.246 109.8296 111.673 107.1991 105.7553 163.0931 110.4911 112.4785 116.9541 99.1566 101.514 113.5515 106.5502 124.9948 115.4027 103.3375 114.262 100.4617 107.5663 119.2618 123.2382 107.4767 103.0869 103.8295 104.2456 110.864 108.9556 106.8504 109.2309 107.1693 107.9645 119.2814 98.6588 119.56 100.2442 107.1254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 24 24 2 25 28 26 27 29 23 24 24 2 25 28 26 27 29 23 8 10 11 13 15 18 19 20 22 8 10 11 13 15 18 19 20 22 30 28 25 27 31 29 30 30 31 30 28 25 27 31 29 30 30 31 1 1 6 3 1 3 1 1 6 1 1 6 3 1 3 1 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.9043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 159.5136 178.4127 180.6921 162.3031 167.539 175.0529 178.1819 168.3697 186.2008 178.0795 192.166 188.0054 182.7931 182.7092 182.0972 177.8586 174.5835 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 3 4 23 2 2 3 3 4 4 1 1 1 1 1 5 5 5 6 6 8 8 6 6 10 10 9 9 11 11 7 7 12 12 13 13 14 14 10 10 10 16 16 16 31 31 29 29 29 17 17 18 18 1 1 1 1 1 1 1 1 1 2 2 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 17 17 17 17 17 29 29 29 29 2 2 2 23 23 23 23 23 23 25 25 31 31 31 31 31 31 28 28 28 28 30 30 30 30 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 31 31 29 29 31 31 31 30 30 30 30 11 11 11 5 22 5 22 5 22 9 13 15 17 21 15 17 21 15 16 15 16 19 20 19 20 14 19 14 19 17 20 17 20 8 20 8 20 17 21 22 17 21 22 18 20 15 21 22 8 19 8 19 -147.0534 -27.3403 89.2714 56.57 -170.7182 -66.2084 66.5034 173.4518 -53.8364 -168.1755 42.6311 -26.1405 82.3793 -152.0244 103.9541 -147.5261 -21.9298 -90.0099 16.483 9.3946 115.8875 -35.067 78.3111 -140.7355 -27.3574 -39.3904 170.7582 99.3268 -50.5247 -127.5981 -12.7657 -19.9485 94.8839 68.4537 -46.9752 -72.3122 172.2588 -10.8864 -155.9422 90.818 -115.4628 99.4814 -13.7584 35.4549 -81.6374 88.8536 -130.3417 -13.8217 11.6433 126.3441 -102.0375 12.6633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00041 0.00126 0.00206 0.00276 0.00294 0.00309 0.00353 0.00423 0.00494 0.00541 0.00616 0.00751 0.00832 0.00848 0.00952 0.00987 0.01053 0.01156 0.01216 0.01228 0.01444 0.01568 0.01597 0.01628 0.01731 0.01787 0.01867 0.01978 0.01994 0.02095 0.02209 0.02291 0.02392 0.02549 0.02660 0.02883 0.02959 0.03202 0.03308 0.03424 0.03577 0.04199 0.04336 0.04757 0.05286 0.05551 0.05915 0.06271 0.06427 0.06519 0.07151 0.08006 0.08172 0.08601 0.09081 0.09668 0.10212 0.12223 0.14312 0.15349 0.17398 0.24927 0.26930 0.27830 0.28754 0.32797 0.34293 0.39267 0.41204 0.42563 0.43824 0.45654 0.46494 0.47278 0.47909 0.48892 0.49563 0.50485 0.51224 0.51663 0.53614 0.53884 0.54006 0.54435 0.64709 0.88461 Angle between quadratic step and forces= 78.17 degrees. 1 2 3 0.00102566 0.00000227 0.00000000 0.00000260 0.00000088 0.00000088 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 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 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 2.69399 2.65096 2.67546 2.77637 3.38326 1.81910 1.83065 1.83230 2.85518 1.95449 1.81846 1.86747 3.34817 1.84846 1.84230 3.37376 1.85349 1.81599 1.83909 3.62400 1.83015 1.84734 3.50580 3.29007 1.87184 3.06490 1.89282 2.68092 2.01162 1.81872 3.28409 1.86733 1.92222 1.87855 1.92416 1.91689 1.94906 1.87098 1.84578 2.84651 1.92843 1.96312 2.04123 1.73061 1.77175 1.98185 1.85965 2.18157 2.01416 1.80358 1.99425 1.75339 1.87739 2.08151 2.15091 1.87582 1.79921 1.81217 1.81943 1.93494 1.90163 1.86489 1.90644 1.87046 1.88434 2.08185 1.72192 2.08672 1.74959 1.86969 3.03520 2.78404 3.11389 3.15367 2.83272 2.92411 3.05525 3.10986 2.93861 3.24982 3.10807 3.35393 3.28131 3.19034 3.18888 3.17820 3.10422 3.04706 -2.56657 -0.47718 1.55808 0.98733 -2.97959 -1.15556 1.16070 3.02731 -0.93962 -2.93522 0.74405 -0.45624 1.43779 -2.65333 1.81434 -2.57482 -0.38275 -1.57097 0.28768 0.16397 2.02262 -0.61204 1.36679 -2.45630 -0.47748 -0.68749 2.98029 1.73358 -0.88182 -2.22701 -0.22280 -0.34817 1.65604 1.19474 -0.81987 -1.26209 3.00648 -0.19000 -2.72171 1.58507 -2.01521 1.73628 -0.24013 0.61880 -1.42484 1.55079 -2.27489 -0.24123 0.20321 2.20512 -1.78089 0.22102 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -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 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00008 0.00012 0.00000 -0.00024 -0.00000 0.00005 -0.00002 0.00118 -0.00037 0.00001 -0.00016 0.00171 0.00003 -0.00001 -0.00013 0.00006 0.00005 -0.00002 0.00067 -0.00001 0.00006 -0.00071 -0.00008 0.00000 0.00004 0.00007 -0.00060 0.00024 0.00001 -0.00013 0.00004 0.00006 -0.00004 -0.00001 -0.00002 0.00008 -0.00008 0.00009 0.00023 0.00007 -0.00001 0.00033 -0.00068 -0.00011 0.00059 0.00007 -0.00114 0.00058 0.00008 -0.00001 -0.00005 -0.00024 -0.00087 -0.00188 -0.00036 0.00027 0.00001 -0.00001 0.00038 0.00006 -0.00005 -0.00003 0.00021 0.00071 -0.00077 -0.00020 0.00028 -0.00005 -0.00003 -0.00062 -0.00165 -0.00031 0.00028 0.00018 -0.00022 0.00028 0.00010 0.00006 0.00004 0.00026 0.00020 -0.00018 -0.00000 0.00014 -0.00043 -0.00017 -0.00015 0.00048 0.00048 0.00035 -0.00021 0.00030 -0.00034 0.00017 -0.00031 0.00020 -0.00106 -0.00019 -0.00032 0.00039 0.00064 0.00016 0.00086 0.00112 0.00145 0.00129 0.00023 0.00007 -0.00181 -0.00179 -0.00138 -0.00136 -0.00535 -0.00008 -0.00605 -0.00079 -0.00022 0.00016 -0.00020 0.00018 0.00083 0.00070 0.00623 0.00610 0.00077 0.00035 0.00077 0.00050 0.00009 0.00050 0.00259 0.00235 -0.00267 -0.00269 -0.00262 -0.00029 -0.00024 -0.00053 -0.00047 0.00004 -0.00008 0.00012 0.00000 -0.00024 -0.00000 0.00005 -0.00002 0.00118 -0.00037 0.00001 -0.00016 0.00172 0.00003 -0.00001 -0.00013 0.00006 0.00005 -0.00002 0.00067 -0.00001 0.00006 -0.00071 -0.00008 0.00000 0.00004 0.00007 -0.00060 0.00024 0.00001 -0.00013 0.00004 0.00006 -0.00004 -0.00001 -0.00002 0.00008 -0.00008 0.00009 0.00023 0.00007 -0.00001 0.00033 -0.00068 -0.00011 0.00059 0.00007 -0.00114 0.00058 0.00008 -0.00001 -0.00005 -0.00025 -0.00087 -0.00188 -0.00036 0.00027 0.00001 -0.00001 0.00038 0.00006 -0.00005 -0.00003 0.00021 0.00071 -0.00077 -0.00020 0.00028 -0.00005 -0.00003 -0.00062 -0.00165 -0.00031 0.00028 0.00018 -0.00022 0.00028 0.00010 0.00006 0.00004 0.00026 0.00020 -0.00019 -0.00000 0.00014 -0.00043 -0.00017 -0.00016 0.00048 0.00048 0.00035 -0.00021 0.00030 -0.00034 0.00017 -0.00031 0.00020 -0.00106 -0.00019 -0.00031 0.00039 0.00064 0.00016 0.00086 0.00112 0.00145 0.00129 0.00022 0.00007 -0.00181 -0.00179 -0.00138 -0.00136 -0.00535 -0.00008 -0.00605 -0.00079 -0.00022 0.00016 -0.00020 0.00018 0.00083 0.00070 0.00623 0.00610 0.00077 0.00035 0.00077 0.00051 0.00009 0.00050 0.00259 0.00235 -0.00267 -0.00269 -0.00262 -0.00029 -0.00024 -0.00053 -0.00047 2.69403 2.65089 2.67558 2.77637 3.38302 1.81909 1.83070 1.83229 2.85636 1.95412 1.81847 1.86731 3.34988 1.84849 1.84229 3.37363 1.85354 1.81604 1.83907 3.62467 1.83014 1.84740 3.50509 3.28999 1.87185 3.06495 1.89289 2.68032 2.01186 1.81872 3.28396 1.86737 1.92228 1.87851 1.92414 1.91687 1.94914 1.87090 1.84587 2.84674 1.92850 1.96311 2.04156 1.72993 1.77165 1.98244 1.85973 2.18043 2.01473 1.80366 1.99423 1.75333 1.87714 2.08064 2.14903 1.87547 1.79948 1.81217 1.81941 1.93532 1.90169 1.86484 1.90641 1.87067 1.88505 2.08109 1.72172 2.08699 1.74954 1.86966 3.03458 2.78239 3.11358 3.15395 2.83291 2.92388 3.05553 3.10996 2.93866 3.24986 3.10834 3.35413 3.28113 3.19034 3.18902 3.17776 3.10405 3.04690 -2.56608 -0.47670 1.55843 0.98712 -2.97930 -1.15590 1.16087 3.02699 -0.93942 -2.93628 0.74386 -0.45655 1.43818 -2.65268 1.81450 -2.57395 -0.38163 -1.56952 0.28898 0.16419 2.02269 -0.61385 1.36500 -2.45768 -0.47884 -0.69284 2.98021 1.72753 -0.88261 -2.22723 -0.22264 -0.34837 1.65622 1.19558 -0.81917 -1.25586 3.01258 -0.18924 -2.72136 1.58584 -2.01470 1.73636 -0.23963 0.62140 -1.42249 1.54812 -2.27758 -0.24386 0.20292 2.20489 -1.78142 0.22054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.007383 0.001026 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.329863e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1121.2584911675 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0355110959 0.000000 1.425597 0.000000 1.402828 2.318856 0.000000 1.415792 2.293380 2.306484 0.000000 2.018748 2.561419 2.639375 3.164693 0.000000 3.067581 3.902234 3.107929 2.006916 4.906950 0.000000 3.435423 3.456783 4.823424 3.049797 3.782433 4.767300 0.000000 4.157381 5.069954 4.578517 2.819654 5.654139 1.920180 4.538346 0.000000 4.104374 3.225784 5.326940 3.882386 4.971206 5.300052 2.649670 5.659532 0.000000 3.746898 4.901338 3.487362 2.908958 5.224512 1.515658 5.591110 2.110119 6.597407 0.000000 2.573657 1.790345 3.774512 2.477408 3.717277 4.051559 2.390490 4.718450 1.555329 5.288952 0.000000 2.712171 3.138278 3.999401 2.754748 2.485576 4.638482 1.525355 4.611166 3.734516 5.159081 2.927117 0.000000 3.992416 3.870606 5.090939 2.958333 5.401089 3.689458 2.668745 3.517846 2.466554 4.940091 2.375379 3.772158 0.000000 5.247124 5.190970 6.144034 4.050070 6.836588 4.039704 4.146533 3.618402 3.723292 5.265788 3.797240 5.243665 1.566667 0.000000 3.482021 4.899009 3.141510 3.303077 4.070611 3.253737 5.532879 3.606725 7.102661 2.263179 5.688368 4.537338 5.950703 6.727307 0.000000 2.959108 4.229679 2.091161 3.053731 3.931237 2.826352 5.801021 3.969033 6.828434 2.203221 5.309743 4.893037 5.897192 6.663808 1.528283 0.000000 3.966848 5.108227 4.680880 3.309742 4.231037 4.073982 3.648482 3.186200 5.968335 3.784387 5.023895 2.965827 4.682905 5.574651 3.051897 4.195161 0.000000 3.919300 4.697124 5.004890 3.188421 4.222650 4.366858 2.314882 3.465673 4.780722 4.593591 4.144628 2.144299 3.663924 4.710784 4.275919 5.101888 1.553504 0.000000 4.442553 5.004230 5.257439 3.051605 5.872632 2.907700 3.663849 1.635111 4.629216 3.629368 4.089607 4.255386 2.268843 2.294030 4.869098 5.201417 3.529063 3.062455 0.000000 4.287104 5.198112 5.065318 3.070952 5.291940 3.239866 3.591784 1.711186 5.382217 3.347722 4.634014 3.681990 3.426120 3.888966 3.887040 4.662660 1.989009 1.976554 1.663113 0.000000 4.213890 5.499750 4.427400 4.320973 3.637122 5.176017 5.145288 5.006828 7.338134 4.521649 6.138649 3.829729 6.596983 7.670055 2.531681 3.732151 2.475816 3.662486 5.743378 4.333235 0.000000 2.670416 3.938024 3.104920 2.891168 2.337394 4.105650 3.940865 4.267669 5.888549 3.860611 4.615923 2.608736 5.315868 6.504133 2.285770 3.007880 2.251715 2.993934 4.842354 3.742725 1.569324 0.000000 1.469193 2.374963 2.376713 2.322310 0.962624 4.099419 3.171190 4.712369 4.583503 4.436551 3.265845 1.895599 4.637250 6.026667 3.461515 3.456449 3.397854 3.391878 4.933440 4.338613 3.238731 1.737868 0.000000 3.847544 4.808269 3.813109 2.752991 5.535253 0.968738 5.313704 1.510896 6.088243 0.988224 4.904727 5.156068 4.240021 4.381636 3.126876 2.993114 3.994834 4.509921 2.918927 3.062854 5.167185 4.350805 4.692141 0.000000 3.371609 2.755219 4.630014 2.977427 4.412242 4.422885 2.039645 4.734406 0.962286 5.674962 0.978161 3.067244 1.785316 3.240372 6.190395 5.979913 5.075782 3.966422 3.785949 4.469761 6.508479 5.066105 3.887461 5.184908 0.000000 3.482560 3.799595 4.808959 3.199760 3.458371 4.936028 0.969614 4.584281 3.581462 5.512120 3.124614 0.974901 3.438848 4.850273 5.112055 5.582774 3.005410 1.741031 3.932913 3.426670 4.364326 3.317418 2.844219 5.383957 2.949685 0.000000 4.594155 4.676008 5.585822 3.367867 6.066110 3.640310 3.308373 3.072497 3.415267 4.781247 3.313769 4.354949 0.980823 0.960983 6.013284 6.077019 4.660811 3.752556 1.621878 3.067389 6.777624 5.635172 5.227099 3.990399 2.761046 3.943276 0.000000 3.590255 4.932717 2.965713 3.378975 4.511067 2.866154 5.996194 3.589547 7.256031 1.771774 5.796892 5.122827 6.044513 6.691481 0.973202 0.968471 3.824716 4.932287 4.985403 4.276772 3.489765 3.078792 3.927178 2.719238 6.354509 5.706915 6.082799 0.000000 4.284889 5.251236 5.170208 3.416321 4.725834 4.168201 3.241745 2.989576 5.563530 4.120692 4.824888 2.979973 4.109967 4.917794 3.850430 4.862676 0.977571 0.990537 2.916940 1.418679 3.428120 3.047639 3.851289 4.100834 4.693910 2.715976 3.997063 4.513924 0.000000 4.555280 5.368031 5.220579 3.189802 5.881858 2.807416 4.123057 1.034271 5.437357 3.092412 4.722704 4.408162 3.191074 3.268137 4.246778 4.788326 2.979140 2.940148 1.001637 1.064503 5.172132 4.485023 4.920071 2.538494 4.540874 4.169838 2.620793 4.408392 2.482461 0.000000 3.476343 4.809487 3.763282 3.414596 3.316578 4.236258 4.515437 4.097404 6.605401 3.675534 5.369694 3.306869 5.724544 6.761058 1.917738 3.095953 1.855190 3.057277 4.852341 3.529012 0.962423 0.988150 2.710292 4.257708 5.735970 3.836500 5.887767 2.859482 2.804954 4.308351 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5761,-1.6004,-.4368;-.3565,-2.5944,-.8545;1.7538,-1.695,-1.1931;-.0255,-.3351,-.6411;1.1602,-2.6121,1.2095;.5058,1.0311,-2.0118;-2.1495,-.8038,1.4967;-.1262,2.47,-.9085;-3.5042,-2.0438,-.4133;1.7521,1.772,-1.5698;-1.9761,-1.8624,-.6396;-.7173,-1.1378,1.9017;-2.9064,.3171,-.8039;-3.5016,1.4448,-1.7141;2.9407,.8892,.1418;2.9748,.0002,-1.1008;.6255,1.5034,2.033;-.8364,.9895,2.1435;-1.696,2.2161,-.5277;-.6133,2.3504,.7275;2.74,.3508,2.6074;1.7678,-.3939,1.626;.8438,-1.727,1.0022;.8472,1.9342,-1.9324;-2.7885,-1.4042,-.3449;-1.4938,-.622,2.1874;-2.962,1.2876,-.9346;3.1083,.9163,-.8164;-.3018,1.8114,2.0023;-.8757,2.7128,-.2384;2.1642,.4837,1.8478; 0.5041865 0.4597913 0.3808184 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.16D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99291690324 -1012.99291690 1 1.009877069442e+03 -4.644528908216e+03 1.500435941800e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.81% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.47D+01 8.58D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 3.11D+00 1.86D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.65D-02 1.64D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.17D-04 8.82D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.98D-07 3.33D-05. 65 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.08D-10 1.21D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.76D-13 2.69D-08. 1 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.62D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 537 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.090 0.776 91.424 2.233 -1.185 89.087 113.590 0.334 110.756 3.022 -0.363 107.352 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10672.400S Wed Mar 13 09:22:24 2024 -24.64989 -24.64977 -24.64248 -19.17985 -19.16746 -19.15871 -19.15856 -19.14226 -19.13775 -19.13710 -19.12600 -19.12464 -6.86208 -1.20454 -1.16119 -1.15837 -1.08727 -1.05774 -1.05080 -1.04363 -1.03320 -1.02651 -1.02557 -1.01080 -1.01051 -0.58787 -0.58656 -0.58459 -0.58086 -0.57503 -0.57357 -0.54770 -0.54212 -0.53845 -0.53399 -0.52765 -0.50693 -0.50310 -0.46293 -0.45729 -0.44390 -0.43395 -0.43095 -0.42156 -0.41580 -0.41508 -0.40979 -0.40728 -0.39905 -0.38722 -0.38540 -0.37511 -0.36952 -0.36005 -0.35422 -0.35137 -0.34030 -0.33686 -0.33552 -0.32107 -0.31843 -0.02652 -0.00841 0.01053 0.02549 0.03226 0.05295 0.06234 0.07067 0.07568 0.09182 0.10036 0.10702 0.11675 0.12372 0.12535 0.13088 0.13417 0.13635 0.14363 0.15193 0.15377 0.16089 0.16852 0.17861 0.18030 0.18566 0.18858 0.19495 0.19874 0.20715 0.21106 0.21290 0.21616 0.22021 0.22399 0.23197 0.23466 0.23924 0.24480 0.25279 0.25845 0.26686 0.26820 0.27045 0.27360 0.27630 0.27827 0.28697 0.28978 0.29817 0.30517 0.30946 0.31841 0.32261 0.32598 0.33025 0.34373 0.34972 0.36161 0.36370 0.38470 0.39619 0.40463 0.42349 0.43107 0.44136 0.45392 0.47006 0.47655 0.47932 0.48908 0.49275 0.50203 0.50713 0.51521 0.51907 0.53201 0.54004 0.55231 0.55628 0.56265 0.57866 0.58618 0.59202 0.59721 0.60387 0.61230 0.62240 0.63081 0.64816 0.65007 0.65220 0.66926 0.68017 0.69572 0.77576 0.92502 0.93023 0.93870 0.95416 0.96690 0.97030 0.97556 0.98686 0.98977 0.99493 1.00090 1.00392 1.02377 1.03046 1.03503 1.03883 1.04142 1.05632 1.06120 1.06458 1.07641 1.07993 1.08819 1.09398 1.11439 1.12062 1.13089 1.16232 1.18595 1.22253 1.23495 1.23627 1.26475 1.26723 1.28055 1.29335 1.29534 1.30504 1.32057 1.32706 1.33944 1.34568 1.35509 1.35612 1.37707 1.38225 1.40097 1.40792 1.41730 1.41844 1.42766 1.43212 1.44609 1.45388 1.46691 1.47570 1.48264 1.49114 1.52037 1.52377 1.53204 1.53332 1.56009 1.58682 1.59344 1.59537 1.61178 1.62727 1.63350 1.66509 1.67343 1.67686 1.68587 1.70915 1.71867 1.72239 1.73669 1.73894 1.76641 1.77146 1.79148 1.79670 1.83316 1.83650 1.88525 1.93038 2.00083 2.00701 2.01950 2.02818 2.06901 2.09559 2.11246 2.12647 2.16317 2.18127 2.22331 2.23055 2.24453 2.26421 2.29190 2.31190 2.31795 2.32877 2.35368 2.36830 2.39238 2.40470 2.43078 2.45372 2.46763 2.48244 2.52946 2.60357 2.61087 2.62626 2.64846 2.66820 2.68124 2.70773 2.71997 2.73796 2.76775 2.78262 2.79401 2.81438 2.85026 2.91519 3.04925 3.06315 3.07872 3.10052 3.10649 3.10734 3.11863 3.12219 3.13265 3.13354 3.14063 3.14616 3.14934 3.16297 3.17429 3.21812 3.23880 3.26613 3.27782 3.29192 3.29358 3.30864 3.34009 3.35225 3.35488 3.36782 3.50180 3.54263 3.65027 3.68059 3.68234 3.71168 3.71561 3.72512 3.72869 3.78019 3.80559 3.81271 3.82449 3.83958 3.84357 3.84885 3.87155 3.88045 3.89199 3.89451 3.90400 3.91036 3.91554 3.92750 3.93358 3.94280 3.95832 3.97730 4.09423 4.23143 4.24494 4.36511 4.65542 4.68208 4.94343 4.97456 4.98396 4.99412 5.02241 5.03351 5.05916 5.10716 5.16972 5.31092 5.35169 5.37016 5.40206 5.41145 5.43051 5.44726 5.48209 5.56396 5.60700 5.63091 5.64121 5.65265 5.66471 5.69416 5.72543 5.73302 5.81542 6.34512 6.35649 6.40468 6.42341 6.46202 6.50333 6.56813 6.64653 6.66345 14.56527 49.85900 49.88351 49.88547 49.90483 49.91540 49.92158 49.93329 49.94196 49.96472 66.83365 66.85140 66.87147 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.795361 -0.331691 -0.368547 -0.383677 0.297905 0.252247 0.335490 0.486619 0.318980 0.407023 0.294747 0.310172 0.413211 0.295680 0.341789 0.279008 0.347473 0.375852 0.460089 0.519963 0.292396 0.356741 -0.783951 -0.625632 -0.683925 -0.625806 -0.705019 -0.612688 -0.668652 -0.697867 -0.693291 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.795361 -0.331691 -0.368547 -0.383677 -0.486046 0.033639 -0.070197 0.019856 0.003871 0.008109 0.054673 0.768803 -0.044155 -0.00000 -1.05132055e+00 -8.78750475e-01 4.02527629e-01 9.80900056e+01 7.75605379e-01 9.14241478e+01 2.23308423e+00 -1.18526699e+00 8.90866836e+01 -4.2611 -0.0007 0.0004 0.0004 3.2074 4.7875 45.8139 50.4185 58.3159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.8072 50.4177 58.3031 68.6255 71.9185 75.2605 82.8636 95.0378 98.5783 107.8231 113.4827 141.7468 149.4756 164.7603 168.8697 181.1913 190.1913 200.2908 222.2319 228.0520 244.1756 256.7864 307.8177 312.2205 319.8765 337.1527 358.1770 365.1481 372.2858 394.7937 413.1294 418.9576 434.6603 471.2788 490.8538 500.9881 515.6802 518.2130 547.4125 560.4434 596.1845 634.1544 659.3988 691.2018 709.3679 749.1635 761.8843 772.8368 785.1890 861.2802 877.9616 884.3475 949.6976 970.1964 1017.8152 1034.8959 1040.3384 1060.9458 1170.9745 1390.8818 1643.5845 1655.6563 1665.5268 1694.5361 1706.4371 1727.1713 1745.9327 1802.6601 1837.0344 2091.1862 2600.8466 3150.5673 3326.3182 3366.9427 3399.7062 3506.2071 3581.8491 3583.9174 3629.5064 3664.0751 3746.0598 3771.8388 3780.9043 3859.3284 3873.1959 3878.7855 3893.9605 7.1367 3.8772 7.6506 7.4606 7.6528 6.3237 6.0591 5.9453 6.5620 6.8631 6.8420 4.9485 5.3653 4.7681 1.6638 5.5725 4.4494 5.3159 5.9382 5.6011 5.2853 5.8498 1.3823 4.5345 1.4052 1.2880 4.6810 1.7650 2.3400 1.3534 1.4558 2.3738 1.2760 1.7207 2.4609 1.2912 4.9450 1.5981 1.5716 1.1373 1.1373 1.0640 1.0691 1.0832 1.1188 6.9943 1.0768 1.0720 1.0564 1.0826 1.0590 1.2228 1.5113 1.2024 6.9205 1.1113 1.0714 6.6755 1.8902 1.0971 1.0820 1.0723 1.0786 1.0760 1.0735 1.0718 1.0612 1.0349 1.0363 1.1381 1.0799 1.0606 1.0693 1.0634 1.0636 1.0622 1.0629 1.0619 1.0581 1.0554 1.0700 1.0655 1.0703 1.0653 1.0671 1.0690 1.0686 0.0088 0.0058 0.0153 0.0207 0.0233 0.0211 0.0245 0.0316 0.0376 0.0470 0.0519 0.0586 0.0706 0.0763 0.0280 0.1078 0.0948 0.1256 0.1728 0.1716 0.1857 0.2273 0.0772 0.2604 0.0847 0.0863 0.3538 0.1387 0.1911 0.1243 0.1464 0.2455 0.1420 0.2252 0.3493 0.1909 0.7748 0.2529 0.2775 0.2105 0.2382 0.2521 0.2739 0.3049 0.3317 2.3129 0.3683 0.3773 0.3837 0.4732 0.4809 0.5634 0.8031 0.6668 4.2240 0.7012 0.6832 4.4271 1.5270 1.2504 1.7222 1.7318 1.7629 1.8204 1.8418 1.8838 1.9059 1.9814 2.0604 2.9323 4.3038 6.2027 6.9705 7.1024 7.2428 7.6936 8.0347 8.0363 8.2124 8.3482 8.8465 8.9313 9.0147 9.3489 9.4315 9.4759 9.5464 2.5734 9.2113 1.6040 0.9447 1.2699 1.7965 0.0815 6.8075 2.1794 1.2257 6.2797 5.1170 2.2738 13.7546 62.9747 1.3749 26.4361 18.5268 25.3091 35.0667 50.1466 36.1141 21.5827 34.8881 22.1584 45.3422 2.5374 1.5089 137.8971 22.7170 45.3082 33.4076 27.1385 6.0725 35.1847 78.5334 3.1627 39.0575 49.0475 28.0620 20.3093 101.6016 95.5274 204.2257 215.6932 12.4810 110.0840 71.4435 150.6747 206.7280 67.4148 80.3504 184.7148 38.3867 530.2969 90.1983 67.1465 371.1386 281.8903 353.2510 111.9869 90.2020 5.7064 69.2771 76.4132 81.1584 35.0758 36.6376 25.7226 2797.6698 1891.9856 965.8928 143.1186 1325.6356 725.9574 849.7013 163.1247 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF94 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 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AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5761,-1.6004,-.4368;-.3565,-2.5944,-.8545;1.7538,-1.695,-1.1931;-.0255,-.3351,-.6411;1.1602,-2.6121,1.2095;.5058,1.0311,-2.0118;-2.1495,-.8038,1.4967;-.1262,2.47,-.9085;-3.5042,-2.0438,-.4133;1.7521,1.772,-1.5698;-1.9761,-1.8624,-.6396;-.7173,-1.1378,1.9017;-2.9064,.3171,-.8039;-3.5016,1.4448,-1.7141;2.9407,.8892,.1418;2.9748,.0002,-1.1008;.6255,1.5034,2.033;-.8364,.9895,2.1435;-1.696,2.2161,-.5277;-.6133,2.3504,.7275;2.74,.3508,2.6074;1.7678,-.3939,1.626;.8438,-1.727,1.0022;.8472,1.9342,-1.9324;-2.7885,-1.4042,-.3449;-1.4938,-.622,2.1874;-2.962,1.2876,-.9346;3.1083,.9163,-.8164;-.3018,1.8114,2.0023;-.8757,2.7128,-.2384;2.1642,.4837,1.8478; 0.5041865 0.4597913 0.3808184 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.16D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99291690320 -1012.99291690 1 1.009877074381e+03 -4.644528912152e+03 1.500435940796e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT95.700S Wed Mar 13 09:22:36 2024 -24.64989 -24.64977 -24.64248 -19.17985 -19.16746 -19.15871 -19.15856 -19.14226 -19.13775 -19.13710 -19.12600 -19.12464 -6.86208 -1.20454 -1.16119 -1.15837 -1.08727 -1.05774 -1.05080 -1.04363 -1.03320 -1.02651 -1.02557 -1.01080 -1.01051 -0.58787 -0.58656 -0.58459 -0.58086 -0.57503 -0.57357 -0.54770 -0.54212 -0.53845 -0.53399 -0.52765 -0.50693 -0.50310 -0.46293 -0.45729 -0.44390 -0.43395 -0.43095 -0.42156 -0.41580 -0.41508 -0.40979 -0.40728 -0.39905 -0.38722 -0.38540 -0.37511 -0.36952 -0.36005 -0.35422 -0.35137 -0.34030 -0.33686 -0.33552 -0.32107 -0.31843 -0.02652 -0.00841 0.01053 0.02549 0.03226 0.05295 0.06234 0.07067 0.07568 0.09182 0.10036 0.10702 0.11675 0.12372 0.12535 0.13088 0.13417 0.13635 0.14363 0.15193 0.15377 0.16089 0.16852 0.17861 0.18030 0.18566 0.18858 0.19495 0.19874 0.20715 0.21106 0.21290 0.21616 0.22021 0.22399 0.23197 0.23466 0.23924 0.24480 0.25279 0.25845 0.26686 0.26820 0.27045 0.27360 0.27630 0.27827 0.28697 0.28978 0.29817 0.30517 0.30946 0.31841 0.32261 0.32598 0.33025 0.34373 0.34972 0.36161 0.36370 0.38470 0.39619 0.40463 0.42349 0.43107 0.44136 0.45392 0.47006 0.47655 0.47932 0.48908 0.49275 0.50203 0.50713 0.51521 0.51907 0.53201 0.54004 0.55231 0.55628 0.56265 0.57866 0.58618 0.59202 0.59721 0.60387 0.61230 0.62240 0.63081 0.64816 0.65007 0.65220 0.66926 0.68017 0.69572 0.77576 0.92502 0.93023 0.93870 0.95416 0.96690 0.97030 0.97556 0.98686 0.98977 0.99493 1.00090 1.00392 1.02377 1.03046 1.03503 1.03883 1.04142 1.05632 1.06120 1.06458 1.07641 1.07993 1.08819 1.09398 1.11439 1.12062 1.13089 1.16232 1.18595 1.22253 1.23495 1.23627 1.26475 1.26723 1.28055 1.29335 1.29534 1.30504 1.32057 1.32706 1.33944 1.34568 1.35509 1.35612 1.37707 1.38225 1.40097 1.40792 1.41730 1.41844 1.42766 1.43212 1.44609 1.45388 1.46691 1.47570 1.48264 1.49114 1.52037 1.52377 1.53204 1.53332 1.56009 1.58682 1.59344 1.59537 1.61178 1.62727 1.63350 1.66509 1.67343 1.67686 1.68587 1.70915 1.71867 1.72239 1.73669 1.73894 1.76641 1.77146 1.79148 1.79670 1.83316 1.83650 1.88525 1.93038 2.00083 2.00701 2.01950 2.02818 2.06901 2.09559 2.11246 2.12647 2.16317 2.18127 2.22331 2.23055 2.24453 2.26421 2.29190 2.31190 2.31795 2.32877 2.35368 2.36830 2.39238 2.40470 2.43078 2.45372 2.46763 2.48244 2.52946 2.60357 2.61087 2.62626 2.64846 2.66820 2.68124 2.70773 2.71997 2.73796 2.76775 2.78262 2.79401 2.81438 2.85026 2.91519 3.04925 3.06315 3.07872 3.10052 3.10649 3.10734 3.11863 3.12219 3.13265 3.13354 3.14063 3.14616 3.14934 3.16296 3.17429 3.21812 3.23880 3.26613 3.27782 3.29192 3.29358 3.30864 3.34009 3.35225 3.35488 3.36782 3.50180 3.54263 3.65027 3.68059 3.68234 3.71168 3.71561 3.72512 3.72869 3.78019 3.80559 3.81271 3.82449 3.83958 3.84357 3.84885 3.87155 3.88045 3.89199 3.89451 3.90400 3.91036 3.91554 3.92750 3.93358 3.94280 3.95832 3.97730 4.09423 4.23143 4.24494 4.36511 4.65542 4.68208 4.94343 4.97456 4.98396 4.99412 5.02241 5.03351 5.05916 5.10716 5.16972 5.31092 5.35169 5.37016 5.40206 5.41145 5.43051 5.44726 5.48209 5.56396 5.60700 5.63091 5.64121 5.65265 5.66471 5.69416 5.72543 5.73302 5.81542 6.34512 6.35649 6.40468 6.42341 6.46202 6.50333 6.56813 6.64653 6.66345 14.56527 49.85900 49.88351 49.88547 49.90483 49.91540 49.92158 49.93329 49.94196 49.96472 66.83365 66.85140 66.87147 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.795362 -0.331692 -0.368547 -0.383677 0.297905 0.252248 0.335490 0.486619 0.318980 0.407023 0.294747 0.310172 0.413211 0.295680 0.341789 0.279008 0.347473 0.375852 0.460089 0.519963 0.292396 0.356741 -0.783951 -0.625632 -0.683925 -0.625806 -0.705019 -0.612687 -0.668652 -0.697867 -0.693291 0.00000 -2.6722 -2.2336 1.0231 3.6299 -68.2716 -85.8563 -83.4270 0.8659 22.2803 -5.3851 10.9133 -6.6713 -4.2420 0.8659 22.2803 -5.3851 -76.2570 -37.8921 -9.3480 -14.1724 -31.5149 -2.1826 14.7733 -8.7862 12.7106 5.0776 -1479.2358 -1406.5551 -954.9889 22.4905 212.5611 25.4367 -41.3024 145.2888 9.7925 -435.5568 -340.3726 -424.6349 -3.5462 63.2130 -35.0325 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF94 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9929169 RMSD=1.705e-09 Dipole=0.5111926,-0.8704039,-1.0102399 Quadrupole=-4.3231597,0.5865967,3.7365631,2.7294395,-13.6311353,-11.4575197 PG=C01 [X(B1F3H18O9)] 0 1.3414900956 -0.8400978984 0.8020459868 0 2.4760370761 -1.2000128535 0.0174505493 0 1.7515509787 -0.3889208715 2.0654601591 0 0.6596873957 0.196398675 0.1199258456 0 0.8627897448 -2.7441121885 1.2720653768 0 0.5330498456 2.1168649078 0.6886832915 0 -0.1470218039 -1.6181211012 -2.1948101466 0 -1.1583812764 2.3284694588 -0.1952711951 0 2.2410791674 -1.0576656823 -3.196614705 0 -0.4820486995 2.2763668652 1.802842991 0 2.0410897415 -0.8082562417 -1.6744954295 0 -0.3922570858 -2.1785508332 -0.7974963861 0 0.7236244509 0.8388402474 -2.7670992876 0 0.6198682581 2.2907904803 -3.3463410647 0 -1.1863151805 0.3985446451 2.8515428545 0 0.2925119386 0.6827178662 3.1122407418 0 -2.5750428398 -0.4853315455 0.2816641508 0 -2.0671989552 -0.8820985638 -1.1318580344 0 -1.0053513906 1.9184314472 -1.7707199067 0 -2.1141239149 1.0753799956 -0.8619659005 0 -2.4473716791 -1.7509612452 2.4057044898 0 -1.1026744397 -1.5299913478 1.6274115996 0 0.4143556611 -1.9750786342 0.905815772 0 -0.2195772789 2.6739369195 0.9370293425 0 1.6303861416 -0.6841602619 -2.5535418013 0 -0.8433925557 -2.0091331057 -1.6449666396 0 0.123615251 1.6045977657 -2.8920715513 0 -0.5784351724 1.1059095478 3.12946324 0 -2.6396845031 -0.2266077939 -0.6588293337 0 -1.6789354872 2.030787505 -1.0379603525 0 -1.9418614841 -1.0949571584 1.9154233435 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3415,-.8401,.802;2.476,-1.2,.0175;1.7516,-.3889,2.0655;.6597,.1964,.1199;.8628,-2.7441,1.2721;.5331,2.1169,.6887;-.147,-1.6181,-2.1948;-1.1584,2.3285,-.1953;2.2411,-1.0577,-3.1966;-.482,2.2764,1.8028;2.0411,-.8083,-1.6745;-.3923,-2.1786,-.7975;.7236,.8388,-2.7671;.6199,2.2908,-3.3463;-1.1863,.3985,2.8515;.2925,.6827,3.1122;-2.575,-.4853,.2817;-2.0672,-.8821,-1.1319;-1.0054,1.9184,-1.7707;-2.1141,1.0754,-.862;-2.4474,-1.751,2.4057;-1.1027,-1.53,1.6274;.4144,-1.9751,.9058;-.2196,2.6739,.937;1.6304,-.6842,-2.5535;-.8434,-2.0091,-1.645;.1236,1.6046,-2.8921;-.5784,1.1059,3.1295;-2.6397,-.2266,-.6588;-1.6789,2.0308,-1.038;-1.9419,-1.095,1.9154; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF94 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1121.2584911675 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0355110959 0.000000 1.425597 0.000000 1.402828 2.318856 0.000000 1.415792 2.293380 2.306484 0.000000 2.018748 2.561419 2.639375 3.164693 0.000000 3.067581 3.902234 3.107929 2.006916 4.906950 0.000000 3.435423 3.456783 4.823424 3.049797 3.782433 4.767300 0.000000 4.157381 5.069954 4.578517 2.819654 5.654139 1.920180 4.538346 0.000000 4.104374 3.225784 5.326940 3.882386 4.971206 5.300052 2.649670 5.659532 0.000000 3.746898 4.901338 3.487362 2.908958 5.224512 1.515658 5.591110 2.110119 6.597407 0.000000 2.573657 1.790345 3.774512 2.477408 3.717277 4.051559 2.390490 4.718450 1.555329 5.288952 0.000000 2.712171 3.138278 3.999401 2.754748 2.485576 4.638482 1.525355 4.611166 3.734516 5.159081 2.927117 0.000000 3.992416 3.870606 5.090939 2.958333 5.401089 3.689458 2.668745 3.517846 2.466554 4.940091 2.375379 3.772158 0.000000 5.247124 5.190970 6.144034 4.050070 6.836588 4.039704 4.146533 3.618402 3.723292 5.265788 3.797240 5.243665 1.566667 0.000000 3.482021 4.899009 3.141510 3.303077 4.070611 3.253737 5.532879 3.606725 7.102661 2.263179 5.688368 4.537338 5.950703 6.727307 0.000000 2.959108 4.229679 2.091161 3.053731 3.931237 2.826352 5.801021 3.969033 6.828434 2.203221 5.309743 4.893037 5.897192 6.663808 1.528283 0.000000 3.966848 5.108227 4.680880 3.309742 4.231037 4.073982 3.648482 3.186200 5.968335 3.784387 5.023895 2.965827 4.682905 5.574651 3.051897 4.195161 0.000000 3.919300 4.697124 5.004890 3.188421 4.222650 4.366858 2.314882 3.465673 4.780722 4.593591 4.144628 2.144299 3.663924 4.710784 4.275919 5.101888 1.553504 0.000000 4.442553 5.004230 5.257439 3.051605 5.872632 2.907700 3.663849 1.635111 4.629216 3.629368 4.089607 4.255386 2.268843 2.294030 4.869098 5.201417 3.529063 3.062455 0.000000 4.287104 5.198112 5.065318 3.070952 5.291940 3.239866 3.591784 1.711186 5.382217 3.347722 4.634014 3.681990 3.426120 3.888966 3.887040 4.662660 1.989009 1.976554 1.663113 0.000000 4.213890 5.499750 4.427400 4.320973 3.637122 5.176017 5.145288 5.006828 7.338134 4.521649 6.138649 3.829729 6.596983 7.670055 2.531681 3.732151 2.475816 3.662486 5.743378 4.333235 0.000000 2.670416 3.938024 3.104920 2.891168 2.337394 4.105650 3.940865 4.267669 5.888549 3.860611 4.615923 2.608736 5.315868 6.504133 2.285770 3.007880 2.251715 2.993934 4.842354 3.742725 1.569324 0.000000 1.469193 2.374963 2.376713 2.322310 0.962624 4.099419 3.171190 4.712369 4.583503 4.436551 3.265845 1.895599 4.637250 6.026667 3.461515 3.456449 3.397854 3.391878 4.933440 4.338613 3.238731 1.737868 0.000000 3.847544 4.808269 3.813109 2.752991 5.535253 0.968738 5.313704 1.510896 6.088243 0.988224 4.904727 5.156068 4.240021 4.381636 3.126876 2.993114 3.994834 4.509921 2.918927 3.062854 5.167185 4.350805 4.692141 0.000000 3.371609 2.755219 4.630014 2.977427 4.412242 4.422885 2.039645 4.734406 0.962286 5.674962 0.978161 3.067244 1.785316 3.240372 6.190395 5.979913 5.075782 3.966422 3.785949 4.469761 6.508479 5.066105 3.887461 5.184908 0.000000 3.482560 3.799595 4.808959 3.199760 3.458371 4.936028 0.969614 4.584281 3.581462 5.512120 3.124614 0.974901 3.438848 4.850273 5.112055 5.582774 3.005410 1.741031 3.932913 3.426670 4.364326 3.317418 2.844219 5.383957 2.949685 0.000000 4.594155 4.676008 5.585822 3.367867 6.066110 3.640310 3.308373 3.072497 3.415267 4.781247 3.313769 4.354949 0.980823 0.960983 6.013284 6.077019 4.660811 3.752556 1.621878 3.067389 6.777624 5.635172 5.227099 3.990399 2.761046 3.943276 0.000000 3.590255 4.932717 2.965713 3.378975 4.511067 2.866154 5.996194 3.589547 7.256031 1.771774 5.796892 5.122827 6.044513 6.691481 0.973202 0.968471 3.824716 4.932287 4.985403 4.276772 3.489765 3.078792 3.927178 2.719238 6.354509 5.706915 6.082799 0.000000 4.284889 5.251236 5.170208 3.416321 4.725834 4.168201 3.241745 2.989576 5.563530 4.120692 4.824888 2.979973 4.109967 4.917794 3.850430 4.862676 0.977571 0.990537 2.916940 1.418679 3.428120 3.047639 3.851289 4.100834 4.693910 2.715976 3.997063 4.513924 0.000000 4.555280 5.368031 5.220579 3.189802 5.881858 2.807416 4.123057 1.034271 5.437357 3.092412 4.722704 4.408162 3.191074 3.268137 4.246778 4.788326 2.979140 2.940148 1.001637 1.064503 5.172132 4.485023 4.920071 2.538494 4.540874 4.169838 2.620793 4.408392 2.482461 0.000000 3.476343 4.809487 3.763282 3.414596 3.316578 4.236258 4.515437 4.097404 6.605401 3.675534 5.369694 3.306869 5.724544 6.761058 1.917738 3.095953 1.855190 3.057277 4.852341 3.529012 0.962423 0.988150 2.710292 4.257708 5.735970 3.836500 5.887767 2.859482 2.804954 4.308351 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5761,-1.6004,-.4368;-.3565,-2.5944,-.8545;1.7538,-1.695,-1.1931;-.0255,-.3351,-.6411;1.1602,-2.6121,1.2095;.5058,1.0311,-2.0118;-2.1495,-.8038,1.4967;-.1262,2.47,-.9085;-3.5042,-2.0438,-.4133;1.7521,1.772,-1.5698;-1.9761,-1.8624,-.6396;-.7173,-1.1378,1.9017;-2.9064,.3171,-.8039;-3.5016,1.4448,-1.7141;2.9407,.8892,.1418;2.9748,.0002,-1.1008;.6255,1.5034,2.033;-.8364,.9895,2.1435;-1.696,2.2161,-.5277;-.6133,2.3504,.7275;2.74,.3508,2.6074;1.7678,-.3939,1.626;.8438,-1.727,1.0022;.8472,1.9342,-1.9324;-2.7885,-1.4042,-.3449;-1.4938,-.622,2.1874;-2.962,1.2876,-.9346;3.1083,.9163,-.8164;-.3018,1.8114,2.0023;-.8757,2.7128,-.2384;2.1642,.4837,1.8478; 0.5041865 0.4597913 0.3808184 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.16D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99291690320 -1012.99291690 1 1.009877074381e+03 -4.644528912152e+03 1.500435940796e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT5439.900S Wed Mar 13 09:35:34 2024 -24.64989 -24.64977 -24.64248 -19.17985 -19.16746 -19.15871 -19.15856 -19.14226 -19.13775 -19.13710 -19.12600 -19.12464 -6.86208 -1.20454 -1.16119 -1.15837 -1.08727 -1.05774 -1.05080 -1.04363 -1.03320 -1.02651 -1.02557 -1.01080 -1.01051 -0.58787 -0.58656 -0.58459 -0.58086 -0.57503 -0.57357 -0.54770 -0.54212 -0.53845 -0.53399 -0.52765 -0.50693 -0.50310 -0.46293 -0.45729 -0.44390 -0.43395 -0.43095 -0.42156 -0.41580 -0.41508 -0.40979 -0.40728 -0.39905 -0.38722 -0.38540 -0.37511 -0.36952 -0.36005 -0.35422 -0.35137 -0.34030 -0.33686 -0.33552 -0.32107 -0.31843 -0.02652 -0.00841 0.01053 0.02549 0.03226 0.05295 0.06234 0.07067 0.07568 0.09182 0.10036 0.10702 0.11675 0.12372 0.12535 0.13088 0.13417 0.13635 0.14363 0.15193 0.15377 0.16089 0.16852 0.17861 0.18030 0.18566 0.18858 0.19495 0.19874 0.20715 0.21106 0.21290 0.21616 0.22021 0.22399 0.23197 0.23466 0.23924 0.24480 0.25279 0.25845 0.26686 0.26820 0.27045 0.27360 0.27630 0.27827 0.28697 0.28978 0.29817 0.30517 0.30946 0.31841 0.32261 0.32598 0.33025 0.34373 0.34972 0.36161 0.36370 0.38470 0.39619 0.40463 0.42349 0.43107 0.44136 0.45392 0.47006 0.47655 0.47932 0.48908 0.49275 0.50203 0.50713 0.51521 0.51907 0.53201 0.54004 0.55231 0.55628 0.56265 0.57866 0.58618 0.59202 0.59721 0.60387 0.61230 0.62240 0.63081 0.64816 0.65007 0.65220 0.66926 0.68017 0.69572 0.77576 0.92502 0.93023 0.93870 0.95416 0.96690 0.97030 0.97556 0.98686 0.98977 0.99493 1.00090 1.00392 1.02377 1.03046 1.03503 1.03883 1.04142 1.05632 1.06120 1.06458 1.07641 1.07993 1.08819 1.09398 1.11439 1.12062 1.13089 1.16232 1.18595 1.22253 1.23495 1.23627 1.26475 1.26723 1.28055 1.29335 1.29534 1.30504 1.32057 1.32706 1.33944 1.34568 1.35509 1.35612 1.37707 1.38225 1.40097 1.40792 1.41730 1.41844 1.42766 1.43212 1.44609 1.45388 1.46691 1.47570 1.48264 1.49114 1.52037 1.52377 1.53204 1.53332 1.56009 1.58682 1.59344 1.59537 1.61178 1.62727 1.63350 1.66509 1.67343 1.67686 1.68587 1.70915 1.71867 1.72239 1.73669 1.73894 1.76641 1.77146 1.79148 1.79670 1.83316 1.83650 1.88525 1.93038 2.00083 2.00701 2.01950 2.02818 2.06901 2.09559 2.11246 2.12647 2.16317 2.18127 2.22331 2.23055 2.24453 2.26421 2.29190 2.31190 2.31795 2.32877 2.35368 2.36830 2.39238 2.40470 2.43078 2.45372 2.46763 2.48244 2.52946 2.60357 2.61087 2.62626 2.64846 2.66820 2.68124 2.70773 2.71997 2.73796 2.76775 2.78262 2.79401 2.81438 2.85026 2.91519 3.04925 3.06315 3.07872 3.10052 3.10649 3.10734 3.11863 3.12219 3.13265 3.13354 3.14063 3.14616 3.14934 3.16296 3.17429 3.21812 3.23880 3.26613 3.27782 3.29192 3.29358 3.30864 3.34009 3.35225 3.35488 3.36782 3.50180 3.54263 3.65027 3.68059 3.68234 3.71168 3.71561 3.72512 3.72869 3.78019 3.80559 3.81271 3.82449 3.83958 3.84357 3.84885 3.87155 3.88045 3.89199 3.89451 3.90400 3.91036 3.91554 3.92750 3.93358 3.94280 3.95832 3.97730 4.09423 4.23143 4.24494 4.36511 4.65542 4.68208 4.94343 4.97456 4.98396 4.99412 5.02241 5.03351 5.05916 5.10716 5.16972 5.31092 5.35169 5.37016 5.40206 5.41145 5.43051 5.44726 5.48209 5.56396 5.60700 5.63091 5.64121 5.65265 5.66471 5.69416 5.72543 5.73302 5.81542 6.34512 6.35649 6.40468 6.42341 6.46202 6.50333 6.56813 6.64653 6.66345 14.56527 49.85900 49.88351 49.88547 49.90483 49.91540 49.92158 49.93329 49.94196 49.96472 66.83365 66.85140 66.87147 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.795362 -0.331692 -0.368547 -0.383677 0.297905 0.252248 0.335490 0.486619 0.318980 0.407023 0.294747 0.310172 0.413211 0.295680 0.341789 0.279008 0.347473 0.375852 0.460089 0.519963 0.292396 0.356741 -0.783951 -0.625632 -0.683925 -0.625806 -0.705019 -0.612687 -0.668652 -0.697867 -0.693291 0.00000 -2.6722 -2.2336 1.0231 3.6299 -68.2716 -85.8563 -83.4270 0.8659 22.2803 -5.3851 10.9133 -6.6713 -4.2420 0.8659 22.2803 -5.3851 -76.2570 -37.8921 -9.3480 -14.1724 -31.5149 -2.1826 14.7733 -8.7862 12.7106 5.0776 -1479.2358 -1406.5551 -954.9889 22.4905 212.5611 25.4367 -41.3024 145.2888 9.7925 -435.5568 -340.3726 -424.6349 -3.5462 63.2130 -35.0325 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF94 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9929169 RMSD=1.705e-09 Dipole=0.5111926,-0.8704039,-1.0102399 Quadrupole=-4.3231597,0.5865967,3.7365631,2.7294395,-13.6311353,-11.4575197 PG=C01 [X(B1F3H18O9)] 0 1.3414900956 -0.8400978984 0.8020459868 0 2.4760370761 -1.2000128535 0.0174505493 0 1.7515509787 -0.3889208715 2.0654601591 0 0.6596873957 0.196398675 0.1199258456 0 0.8627897448 -2.7441121885 1.2720653768 0 0.5330498456 2.1168649078 0.6886832915 0 -0.1470218039 -1.6181211012 -2.1948101466 0 -1.1583812764 2.3284694588 -0.1952711951 0 2.2410791674 -1.0576656823 -3.196614705 0 -0.4820486995 2.2763668652 1.802842991 0 2.0410897415 -0.8082562417 -1.6744954295 0 -0.3922570858 -2.1785508332 -0.7974963861 0 0.7236244509 0.8388402474 -2.7670992876 0 0.6198682581 2.2907904803 -3.3463410647 0 -1.1863151805 0.3985446451 2.8515428545 0 0.2925119386 0.6827178662 3.1122407418 0 -2.5750428398 -0.4853315455 0.2816641508 0 -2.0671989552 -0.8820985638 -1.1318580344 0 -1.0053513906 1.9184314472 -1.7707199067 0 -2.1141239149 1.0753799956 -0.8619659005 0 -2.4473716791 -1.7509612452 2.4057044898 0 -1.1026744397 -1.5299913478 1.6274115996 0 0.4143556611 -1.9750786342 0.905815772 0 -0.2195772789 2.6739369195 0.9370293425 0 1.6303861416 -0.6841602619 -2.5535418013 0 -0.8433925557 -2.0091331057 -1.6449666396 0 0.123615251 1.6045977657 -2.8920715513 0 -0.5784351724 1.1059095478 3.12946324 0 -2.6396845031 -0.2266077939 -0.6588293337 0 -1.6789354872 2.030787505 -1.0379603525 0 -1.9418614841 -1.0949571584 1.9154233435 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3415,-.8401,.802;2.476,-1.2,.0175;1.7516,-.3889,2.0655;.6597,.1964,.1199;.8628,-2.7441,1.2721;.5331,2.1169,.6887;-.147,-1.6181,-2.1948;-1.1584,2.3285,-.1953;2.2411,-1.0577,-3.1966;-.482,2.2764,1.8028;2.0411,-.8083,-1.6745;-.3923,-2.1786,-.7975;.7236,.8388,-2.7671;.6199,2.2908,-3.3463;-1.1863,.3985,2.8515;.2925,.6827,3.1122;-2.575,-.4853,.2817;-2.0672,-.8821,-1.1319;-1.0054,1.9184,-1.7707;-2.1141,1.0754,-.862;-2.4474,-1.751,2.4057;-1.1027,-1.53,1.6274;.4144,-1.9751,.9058;-.2196,2.6739,.937;1.6304,-.6842,-2.5535;-.8434,-2.0091,-1.645;.1236,1.6046,-2.8921;-.5784,1.1059,3.1295;-2.6397,-.2266,-.6588;-1.6789,2.0308,-1.038;-1.9419,-1.095,1.9154; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF94 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1121.2584911675 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0355110959 0.000000 1.425597 0.000000 1.402828 2.318856 0.000000 1.415792 2.293380 2.306484 0.000000 2.018748 2.561419 2.639375 3.164693 0.000000 3.067581 3.902234 3.107929 2.006916 4.906950 0.000000 3.435423 3.456783 4.823424 3.049797 3.782433 4.767300 0.000000 4.157381 5.069954 4.578517 2.819654 5.654139 1.920180 4.538346 0.000000 4.104374 3.225784 5.326940 3.882386 4.971206 5.300052 2.649670 5.659532 0.000000 3.746898 4.901338 3.487362 2.908958 5.224512 1.515658 5.591110 2.110119 6.597407 0.000000 2.573657 1.790345 3.774512 2.477408 3.717277 4.051559 2.390490 4.718450 1.555329 5.288952 0.000000 2.712171 3.138278 3.999401 2.754748 2.485576 4.638482 1.525355 4.611166 3.734516 5.159081 2.927117 0.000000 3.992416 3.870606 5.090939 2.958333 5.401089 3.689458 2.668745 3.517846 2.466554 4.940091 2.375379 3.772158 0.000000 5.247124 5.190970 6.144034 4.050070 6.836588 4.039704 4.146533 3.618402 3.723292 5.265788 3.797240 5.243665 1.566667 0.000000 3.482021 4.899009 3.141510 3.303077 4.070611 3.253737 5.532879 3.606725 7.102661 2.263179 5.688368 4.537338 5.950703 6.727307 0.000000 2.959108 4.229679 2.091161 3.053731 3.931237 2.826352 5.801021 3.969033 6.828434 2.203221 5.309743 4.893037 5.897192 6.663808 1.528283 0.000000 3.966848 5.108227 4.680880 3.309742 4.231037 4.073982 3.648482 3.186200 5.968335 3.784387 5.023895 2.965827 4.682905 5.574651 3.051897 4.195161 0.000000 3.919300 4.697124 5.004890 3.188421 4.222650 4.366858 2.314882 3.465673 4.780722 4.593591 4.144628 2.144299 3.663924 4.710784 4.275919 5.101888 1.553504 0.000000 4.442553 5.004230 5.257439 3.051605 5.872632 2.907700 3.663849 1.635111 4.629216 3.629368 4.089607 4.255386 2.268843 2.294030 4.869098 5.201417 3.529063 3.062455 0.000000 4.287104 5.198112 5.065318 3.070952 5.291940 3.239866 3.591784 1.711186 5.382217 3.347722 4.634014 3.681990 3.426120 3.888966 3.887040 4.662660 1.989009 1.976554 1.663113 0.000000 4.213890 5.499750 4.427400 4.320973 3.637122 5.176017 5.145288 5.006828 7.338134 4.521649 6.138649 3.829729 6.596983 7.670055 2.531681 3.732151 2.475816 3.662486 5.743378 4.333235 0.000000 2.670416 3.938024 3.104920 2.891168 2.337394 4.105650 3.940865 4.267669 5.888549 3.860611 4.615923 2.608736 5.315868 6.504133 2.285770 3.007880 2.251715 2.993934 4.842354 3.742725 1.569324 0.000000 1.469193 2.374963 2.376713 2.322310 0.962624 4.099419 3.171190 4.712369 4.583503 4.436551 3.265845 1.895599 4.637250 6.026667 3.461515 3.456449 3.397854 3.391878 4.933440 4.338613 3.238731 1.737868 0.000000 3.847544 4.808269 3.813109 2.752991 5.535253 0.968738 5.313704 1.510896 6.088243 0.988224 4.904727 5.156068 4.240021 4.381636 3.126876 2.993114 3.994834 4.509921 2.918927 3.062854 5.167185 4.350805 4.692141 0.000000 3.371609 2.755219 4.630014 2.977427 4.412242 4.422885 2.039645 4.734406 0.962286 5.674962 0.978161 3.067244 1.785316 3.240372 6.190395 5.979913 5.075782 3.966422 3.785949 4.469761 6.508479 5.066105 3.887461 5.184908 0.000000 3.482560 3.799595 4.808959 3.199760 3.458371 4.936028 0.969614 4.584281 3.581462 5.512120 3.124614 0.974901 3.438848 4.850273 5.112055 5.582774 3.005410 1.741031 3.932913 3.426670 4.364326 3.317418 2.844219 5.383957 2.949685 0.000000 4.594155 4.676008 5.585822 3.367867 6.066110 3.640310 3.308373 3.072497 3.415267 4.781247 3.313769 4.354949 0.980823 0.960983 6.013284 6.077019 4.660811 3.752556 1.621878 3.067389 6.777624 5.635172 5.227099 3.990399 2.761046 3.943276 0.000000 3.590255 4.932717 2.965713 3.378975 4.511067 2.866154 5.996194 3.589547 7.256031 1.771774 5.796892 5.122827 6.044513 6.691481 0.973202 0.968471 3.824716 4.932287 4.985403 4.276772 3.489765 3.078792 3.927178 2.719238 6.354509 5.706915 6.082799 0.000000 4.284889 5.251236 5.170208 3.416321 4.725834 4.168201 3.241745 2.989576 5.563530 4.120692 4.824888 2.979973 4.109967 4.917794 3.850430 4.862676 0.977571 0.990537 2.916940 1.418679 3.428120 3.047639 3.851289 4.100834 4.693910 2.715976 3.997063 4.513924 0.000000 4.555280 5.368031 5.220579 3.189802 5.881858 2.807416 4.123057 1.034271 5.437357 3.092412 4.722704 4.408162 3.191074 3.268137 4.246778 4.788326 2.979140 2.940148 1.001637 1.064503 5.172132 4.485023 4.920071 2.538494 4.540874 4.169838 2.620793 4.408392 2.482461 0.000000 3.476343 4.809487 3.763282 3.414596 3.316578 4.236258 4.515437 4.097404 6.605401 3.675534 5.369694 3.306869 5.724544 6.761058 1.917738 3.095953 1.855190 3.057277 4.852341 3.529012 0.962423 0.988150 2.710292 4.257708 5.735970 3.836500 5.887767 2.859482 2.804954 4.308351 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5761,-1.6004,-.4368;-.3565,-2.5944,-.8545;1.7538,-1.695,-1.1931;-.0255,-.3351,-.6411;1.1602,-2.6121,1.2095;.5058,1.0311,-2.0118;-2.1495,-.8038,1.4967;-.1262,2.47,-.9085;-3.5042,-2.0438,-.4133;1.7521,1.772,-1.5698;-1.9761,-1.8624,-.6396;-.7173,-1.1378,1.9017;-2.9064,.3171,-.8039;-3.5016,1.4448,-1.7141;2.9407,.8892,.1418;2.9748,.0002,-1.1008;.6255,1.5034,2.033;-.8364,.9895,2.1435;-1.696,2.2161,-.5277;-.6133,2.3504,.7275;2.74,.3508,2.6074;1.7678,-.3939,1.626;.8438,-1.727,1.0022;.8472,1.9342,-1.9324;-2.7885,-1.4042,-.3449;-1.4938,-.622,2.1874;-2.962,1.2876,-.9346;3.1083,.9163,-.8164;-.3018,1.8114,2.0023;-.8757,2.7128,-.2384;2.1642,.4837,1.8478; 0.5041865 0.4597913 0.3808184 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.46D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 740 736 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00012787605 -1013.04243414142 -0.042306265367 -1013.04265033513 -0.000216193709 -1013.04297024254 -0.000319907410 -1013.04298926427 -0.000019021731 -1013.04299061375 -0.000001349486 -1013.04299072777 -0.000000114021 -1013.04299074498 -0.000000017213 -1013.04299074510 -0.000000000114 -1013.04299074523 -0.000000000130 -1013.04299075 10 1.009729578742e+03 -4.644818397535e+03 1.500822847977e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.25615 1.26305 1.27272 1.27638 1.28629 1.28705 1.30079 1.30600 1.30956 1.32197 1.33286 1.34338 1.34969 1.35504 1.36316 1.36986 1.38210 1.38563 1.39442 1.39908 1.41536 1.41979 1.42315 1.43631 1.44702 1.45465 1.46149 1.46791 1.47258 1.48078 1.49820 1.50012 1.51155 1.52833 1.53067 1.53868 1.54870 1.55114 1.57529 1.58477 1.58737 1.59093 1.61160 1.62147 1.62253 1.64170 1.65112 1.66590 1.67040 1.67551 1.70232 1.71208 1.71943 1.72404 1.73574 1.73956 1.75239 1.76605 1.76894 1.78984 1.81405 1.84924 1.86746 1.89554 1.89683 1.91835 1.92465 1.93590 1.95130 1.96429 1.97359 1.98481 1.99517 2.01068 2.03101 2.06900 2.09469 2.11346 2.12801 2.15165 2.16142 2.17419 2.19994 2.21205 2.22794 2.25238 2.26351 2.28481 2.29006 2.31397 2.33203 2.36643 2.40403 2.54739 2.57082 2.58934 2.68388 2.70519 2.71137 2.72446 2.72982 2.73686 2.74062 2.76145 2.77541 2.78884 2.81194 2.83105 2.84083 2.86050 2.88273 2.89006 2.91570 2.95524 2.96400 2.99110 3.01195 3.02656 3.08160 3.13033 3.14957 3.15616 3.16973 3.21371 3.22177 3.22444 3.24633 3.26682 3.27097 3.28351 3.28978 3.29893 3.31486 3.32131 3.32682 3.35565 3.36562 3.37847 3.38169 3.38940 3.39398 3.42052 3.43003 3.43113 3.43899 3.45093 3.45723 3.46834 3.47446 3.47869 3.49000 3.51069 3.51467 3.52193 3.53434 3.53491 3.56106 3.56621 3.57837 3.58167 3.59320 3.61829 3.63759 3.65130 3.75680 3.79171 3.81917 3.83774 3.87973 3.91220 3.93672 3.93813 3.96381 3.98427 3.99563 4.01526 4.02194 4.04684 4.07073 4.08723 4.09703 4.11265 4.13113 4.15079 4.16093 4.17230 4.18405 4.18810 4.20190 4.23071 4.24333 4.26988 4.29056 4.30392 4.31791 4.32380 4.33474 4.34935 4.37124 4.37937 4.39918 4.42373 4.60354 4.62116 4.63032 4.63789 4.64034 4.65289 4.67751 4.69716 4.70727 4.72025 4.73806 4.74583 4.75501 4.76314 4.76691 4.77582 4.80170 4.81109 4.82725 4.83464 4.84109 4.85618 4.88476 4.89119 4.89801 4.91002 4.92683 4.94333 4.96085 4.97934 5.01644 5.01698 5.03437 5.04772 5.05107 5.05970 5.06246 5.07302 5.08880 5.09839 5.11657 5.13894 5.15196 5.16211 5.17213 5.19114 5.20174 5.20736 5.21411 5.22202 5.23507 5.24026 5.24741 5.26284 5.28764 5.29243 5.29654 5.29907 5.31018 5.31777 5.33128 5.34107 5.35138 5.37675 5.38043 5.39001 5.39192 5.41578 5.41900 5.43077 5.43827 5.44826 5.45422 5.45936 5.46719 5.47385 5.48824 5.51459 5.53907 5.54560 5.55691 5.56248 5.56692 5.57578 5.58377 5.58456 5.59353 5.60815 5.61286 5.61728 5.62767 5.64124 5.66134 5.66457 5.69049 5.69960 5.74000 5.74831 5.75704 5.78936 5.79385 5.80516 5.82921 5.84970 5.86250 5.89254 5.89419 5.93787 5.96202 6.11123 6.45511 6.49626 6.53182 6.55407 6.58971 6.63320 6.65272 6.65695 6.66190 6.66521 6.66828 6.71412 6.72084 6.73764 6.76811 6.77403 6.84419 6.87187 6.88264 6.92307 6.93808 6.95302 6.97071 6.99207 6.99630 6.99887 7.00872 7.01577 7.02496 7.04019 7.04714 7.06464 7.07107 7.08294 7.10485 7.11433 7.14024 7.15061 7.17633 7.26471 7.36060 7.38883 7.39661 7.44408 7.47001 7.66474 8.03992 8.10567 14.34257 14.34747 14.34908 14.37339 14.37526 14.38245 14.39203 14.39244 14.39334 14.39955 14.40821 14.41757 14.42446 14.43077 14.44317 14.44443 14.45456 14.46058 14.46257 14.47459 14.47800 14.48423 14.49048 14.49712 14.51131 14.52342 14.58031 14.65112 14.65646 14.65813 14.66886 14.67626 14.67717 14.68476 14.69137 14.79659 14.89686 14.98154 15.03332 15.04140 15.04643 15.05075 15.07808 15.09599 15.10014 16.04006 19.35967 19.37007 19.37745 19.39098 19.40574 19.41368 19.44053 19.44794 19.45812 19.50156 19.51437 19.54102 19.60987 19.62899 19.67945 49.98211 50.00360 50.01898 50.03263 50.04686 50.05392 50.06029 50.07586 50.16648 67.00344 67.07366 67.08854 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.993917 -0.451721 -0.401602 -0.253260 0.262091 0.287594 0.312199 0.608601 0.268818 0.409719 0.321679 0.350131 0.434186 0.239096 0.339506 0.280445 0.370042 0.408330 0.531239 0.666563 0.259484 0.422907 -0.936987 -0.732866 -0.630459 -0.667181 -0.688096 -0.615128 -0.779211 -0.903960 -0.706076 -0.00000 -2.6508 -1.7877 1.0538 3.3664 -67.8541 -84.5106 -82.5537 0.8566 21.2030 -5.2376 10.4520 -6.2044 -4.2476 0.8566 21.2030 -5.2376 -73.9308 -33.9911 -8.5916 -13.5810 -28.7299 -2.0632 14.3258 -7.3187 11.9382 4.7338 -1471.3507 -1389.7674 -946.2404 25.1030 202.9948 22.3113 -40.1132 138.3914 9.4514 -432.4870 -339.2540 -418.4620 -4.3990 60.3979 -33.4554 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF94 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0429907 RMSD=2.281e-09 Dipole=0.3757503,-0.7582767,-1.0188304 Quadrupole=-4.2071532,0.6104117,3.5967415,2.4612236,-13.0142533,-10.9066946 PG=C01 [X(B1F3H18O9)] 0 1.3414900956 -0.8400978984 0.8020459868 0 2.4760370761 -1.2000128535 0.0174505493 0 1.7515509787 -0.3889208715 2.0654601591 0 0.6596873957 0.196398675 0.1199258456 0 0.8627897448 -2.7441121885 1.2720653768 0 0.5330498456 2.1168649078 0.6886832915 0 -0.1470218039 -1.6181211012 -2.1948101466 0 -1.1583812764 2.3284694588 -0.1952711951 0 2.2410791674 -1.0576656823 -3.196614705 0 -0.4820486995 2.2763668652 1.802842991 0 2.0410897415 -0.8082562417 -1.6744954295 0 -0.3922570858 -2.1785508332 -0.7974963861 0 0.7236244509 0.8388402474 -2.7670992876 0 0.6198682581 2.2907904803 -3.3463410647 0 -1.1863151805 0.3985446451 2.8515428545 0 0.2925119386 0.6827178662 3.1122407418 0 -2.5750428398 -0.4853315455 0.2816641508 0 -2.0671989552 -0.8820985638 -1.1318580344 0 -1.0053513906 1.9184314472 -1.7707199067 0 -2.1141239149 1.0753799956 -0.8619659005 0 -2.4473716791 -1.7509612452 2.4057044898 0 -1.1026744397 -1.5299913478 1.6274115996 0 0.4143556611 -1.9750786342 0.905815772 0 -0.2195772789 2.6739369195 0.9370293425 0 1.6303861416 -0.6841602619 -2.5535418013 0 -0.8433925557 -2.0091331057 -1.6449666396 0 0.123615251 1.6045977657 -2.8920715513 0 -0.5784351724 1.1059095478 3.12946324 0 -2.6396845031 -0.2266077939 -0.6588293337 0 -1.6789354872 2.030787505 -1.0379603525 0 -1.9418614841 -1.0949571584 1.9154233435