Gaussian 16 GINC-CIBELES2-222 LAMSABHI Optimization 9Agua-BF3 CONF13 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8443,-1.7295,-.0434;.0237,-2.8034,-.3272;.5378,-1.2233,1.2328;2.1812,-2.0225,-.1437;.5613,-.6517,-1.0841;-.2803,-.0581,-1.0151;1.3686,-.0962,-1.347;-2.7018,1.8934,1.9012;2.3647,3.5105,.3594;-2.0598,-2.3916,-.8165;2.6074,.7851,-1.5999;2.5219,1.5399,-.9781;-1.4448,.8628,-1.0322;-1.1162,1.6916,-1.4546;3.3529,.254,-1.3072;-1.7097,1.1118,-.1204;1.8359,2.7829,.0257;1.4034,2.3472,.8229;-1.9925,1.3253,1.5936;-2.2512,.3786,1.8171;-2.8435,-1.8492,-.6756;-2.6667,-1.0295,-1.1503;-.1627,3.0506,-1.9215;.535,3.1128,-1.244;.2977,2.9079,-2.7512;-2.5753,-1.1622,1.9445;-2.7836,-1.4709,1.0332;-1.7576,-1.6143,2.1717;.7223,1.5914,2.0261;-.2532,1.6232,1.9825;.9254,.6498,1.9729; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212039/Gau-6534.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212039/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF13/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF13 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 30 26 22 27 24 25 27 28 30 31 1.3811 1.4067 1.3723 1.5247 1.0322 1.0146 1.4847 1.5411 0.9594 0.9594 0.9634 0.9817 0.9611 1.7388 0.9865 0.9817 1.7246 1.7503 1.0061 1.8476 1.5758 1.0065 1.8069 1.5797 0.9636 1.7512 0.9745 0.9595 0.9844 0.9617 0.977 0.9647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 13 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 19 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 14 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 30 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 23 12 18 24 18 24 24 16 20 30 20 30 30 22 27 27 24 25 25 27 28 28 30 31 31 29 109.6784 113.4445 107.405 110.8199 108.9269 106.3731 120.8175 114.5943 110.5646 105.4132 104.9228 107.4271 161.7475 105.3527 110.9911 105.9293 164.1767 121.7023 106.8474 119.4513 108.5088 90.4985 108.61 120.3733 107.204 123.0264 98.2902 94.3186 110.7748 104.9322 103.6843 106.9016 104.9413 112.4688 105.4963 105.9406 107.6451 104.5469 112.4459 109.5728 103.8594 164.8707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 13 17 19 17 21 5 5 13 17 19 17 21 6 7 16 18 20 24 27 6 7 16 18 20 24 27 13 11 19 29 26 23 26 13 11 19 29 26 23 26 9 4 1 1 1 1 1 9 4 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.3268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.1674 169.81 176.8691 172.9764 166.162 169.6809 174.7826 185.5658 180.3475 180.2125 185.5764 181.8047 173.8335 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 11 11 11 6 16 6 6 6 14 14 14 13 13 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 30 30 8 16 20 10 10 22 22 18 31 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 13 13 13 13 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 29 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 17 17 17 14 14 19 19 19 19 19 19 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 30 30 30 26 26 26 26 30 30 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 9 18 24 23 23 8 20 30 8 20 30 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 29 29 29 20 28 20 28 19 19 77.5343 -146.1741 -41.1877 95.1039 -160.6846 -24.3929 -92.3303 20.0253 45.8293 158.185 149.5153 35.5676 11.002 -102.9457 -32.1989 -143.6999 -164.2216 71.306 -38.5379 -41.6444 76.0447 179.7945 -64.7088 46.4834 67.2163 -177.2869 -66.0947 -15.6683 98.5117 -153.6434 90.8388 79.4007 -36.1172 -29.0391 -144.557 118.6246 -127.1107 -108.5538 5.7109 -12.3561 101.9085 105.6468 -144.4589 -18.6144 91.2799 -114.3379 -4.4436 -172.5716 -41.7364 58.8257 110.2083 -0.4179 1.3814 -109.2448 80.992 -37.384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1098.6542631396 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= 1.44D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 34 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00129 0.00274 0.00393 0.00451 0.00507 0.00637 0.00715 0.00841 0.00894 0.01184 0.01389 0.01442 0.01906 0.02036 0.02428 0.02591 0.02767 0.02961 0.03269 0.03383 0.03845 0.03962 0.04167 0.04632 0.04922 0.05147 0.05369 0.05647 0.05663 0.05978 0.06119 0.06468 0.06561 0.06927 0.07125 0.07378 0.07446 0.07727 0.08023 0.08492 0.08823 0.09249 0.09544 0.10064 0.10592 0.10845 0.11156 0.11472 0.11929 0.12071 0.12555 0.13184 0.14238 0.15042 0.15859 0.16056 0.17508 0.19108 0.22062 0.24683 0.25285 0.28227 0.36112 0.41352 0.42473 0.43771 0.44245 0.46061 0.47983 0.49165 0.49538 0.50104 0.50708 0.51292 0.52053 0.52620 0.54759 0.54870 0.55174 0.55280 0.55442 0.55620 0.55672 0.66052 0.73103 2.03051 -2.74786859e-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 D53 D54 D55 D56 2.62163 2.69466 2.59878 2.88807 1.92815 1.90977 2.91302 2.97194 1.81781 1.81861 1.82929 1.85427 1.82084 3.36814 1.85826 1.85589 3.33903 3.37363 1.89713 3.47764 3.05344 1.89880 3.46755 3.06493 1.83015 3.41249 1.84783 1.81721 1.85842 1.82742 1.84760 1.83371 1.90812 2.00020 1.87591 1.93879 1.88038 1.85508 2.07001 1.98098 1.93607 1.90208 1.90590 1.87946 2.77631 1.83216 1.99182 1.85013 2.83644 2.16994 1.86656 2.10602 1.81316 1.61405 1.85525 2.18501 1.87929 2.19385 1.71411 1.55326 1.86577 1.83553 1.76933 1.87863 1.90711 2.15931 1.86375 1.83674 1.86445 1.81622 2.02797 1.99822 1.81520 2.84016 3.14696 3.11404 2.92065 3.04000 2.93704 2.90832 2.91106 3.04745 3.20219 3.15017 3.16245 3.22930 3.05185 2.97635 1.33359 -2.62997 -0.72090 1.59872 -2.80029 -0.48067 -1.69633 0.33807 0.65840 2.69280 2.65950 0.63888 0.28967 -1.73095 -0.38924 -2.45466 -3.06167 1.08929 -0.78625 -0.79380 1.32015 -3.12238 -1.06199 0.80006 1.17848 -3.04432 -1.18227 -0.11598 2.09970 -2.59282 1.36529 1.34259 -0.98249 -0.47995 -2.80502 1.89297 -2.30035 -2.06782 0.02205 -0.40120 1.68867 1.82133 -2.57424 -0.44904 1.43858 -2.00657 -0.11895 3.14109 -0.79985 0.91541 2.10673 0.21098 0.21957 -1.67618 1.63276 -0.58004 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00003 0.00004 0.00004 -0.00011 -0.00015 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00024 -0.00001 0.00002 0.00016 -0.00020 0.00003 -0.00004 -0.00015 0.00003 -0.00000 -0.00009 0.00000 0.00004 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00005 -0.00007 0.00009 -0.00000 0.00024 0.00012 -0.00005 -0.00001 0.00004 -0.00020 0.00006 -0.00011 0.00004 0.00015 0.00012 0.00012 -0.00006 0.00001 -0.00002 0.00001 -0.00007 0.00000 0.00000 0.00008 0.00002 0.00012 -0.00002 0.00001 0.00007 -0.00001 0.00005 0.00000 -0.00002 -0.00001 -0.00004 0.00004 0.00020 -0.00005 -0.00002 -0.00019 0.00000 0.00002 0.00005 0.00001 0.00010 -0.00002 -0.00008 -0.00002 0.00005 -0.00002 0.00008 0.00000 0.00005 -0.00002 0.00002 0.00002 -0.00005 -0.00005 -0.00010 -0.00013 -0.00002 -0.00005 0.00018 0.00011 -0.00016 -0.00013 -0.00030 -0.00098 -0.00099 0.00009 0.00006 -0.00001 -0.00005 -0.00009 -0.00015 0.00121 0.00132 -0.00059 -0.00075 -0.00041 -0.00056 -0.00048 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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 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 30 26 22 27 24 25 27 28 30 31 1.3873 1.426 1.3752 1.5283 1.0203 1.0106 1.5415 1.5727 0.9619 0.9624 0.968 0.9812 0.9635 1.7823 0.9833 0.9821 1.7669 1.7852 1.0039 1.8403 1.6158 1.0048 1.8349 1.6219 0.9685 1.8058 0.9778 0.9616 0.9834 0.967 0.9777 0.9704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 13 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 19 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 14 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 30 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 23 12 18 24 18 24 24 16 20 30 20 30 30 22 27 27 24 25 25 27 28 28 30 31 31 29 109.3274 114.6032 107.4815 111.0842 107.7378 106.2884 118.603 113.5017 110.9285 108.9814 109.1999 107.6853 159.0711 104.975 114.1229 106.0045 162.5162 124.3282 106.946 120.666 103.8866 92.4785 106.298 125.1918 107.6752 125.6986 98.2115 88.9954 106.9006 105.1679 101.3752 107.6374 109.2691 123.7194 106.7847 105.2374 106.8253 104.0615 116.1939 114.4895 104.0032 162.7293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 13 17 19 17 21 5 5 13 17 19 17 6 7 16 18 20 24 27 6 7 16 18 20 24 13 11 19 29 26 23 26 13 11 19 29 26 23 9 4 1 1 1 1 1 9 4 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.3077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.4214 167.3409 174.1792 168.2801 166.6347 166.7912 174.6058 183.4721 180.4916 181.1949 185.0255 174.8581 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 11 11 11 6 16 6 6 6 14 14 14 13 13 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 30 30 8 16 20 10 10 22 22 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 13 13 13 13 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 17 17 17 14 14 19 19 19 19 19 19 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 30 30 30 26 26 26 26 30 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 9 18 24 23 23 8 20 30 8 20 30 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 29 29 29 20 28 20 28 19 76.4093 -150.6864 -41.3043 91.6 -160.4449 -27.5406 -97.1924 19.3701 37.7236 154.2861 152.3781 36.6051 16.5968 -99.1763 -22.3016 -140.6416 -175.4206 62.4119 -45.049 -45.4816 75.6393 -178.899 -60.8476 45.8401 67.522 -174.4266 -67.7389 -6.6454 120.3038 -148.5577 78.2255 76.9245 -56.2924 -27.499 -160.7159 108.4589 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6.210846 6.983673 0.000000 3.610064 3.159280 3.150951 4.939691 3.943519 3.460458 4.864944 3.533594 7.216335 2.210788 6.326805 6.421489 3.354672 4.322451 6.728594 3.027544 6.403952 5.671696 2.978655 2.106202 1.805814 2.293186 5.999048 6.151659 6.720309 0.983433 0.000000 3.055030 2.970331 2.124228 4.204695 3.812571 3.574647 4.596880 3.688661 6.661919 3.065703 5.907888 5.939972 3.879301 4.762013 6.138459 3.456754 5.927288 5.082366 3.000500 2.115100 3.056765 3.430383 6.220786 6.128687 6.990576 0.967028 1.537661 0.000000 3.803201 4.904186 2.815464 4.385800 3.680924 3.404158 3.629028 3.498022 3.086973 5.444394 3.998711 3.428475 3.641189 3.784371 4.322715 3.168749 2.616425 1.615810 2.783746 3.167987 5.429163 5.064831 4.166567 3.564009 4.993116 4.116769 4.588313 3.769010 0.000000 4.044415 4.942339 3.004198 4.876523 3.859295 3.350909 4.005874 2.520381 3.678897 5.129513 4.611372 4.088926 3.218375 3.452696 5.050600 2.537572 3.171695 2.227426 1.834947 2.334235 4.952941 4.581987 4.081585 3.667457 4.990054 3.528894 4.016436 3.394778 0.977707 0.000000 2.967136 4.078602 1.897096 3.537156 3.145081 3.055744 3.206100 3.856732 3.707374 4.856352 3.785095 3.427829 3.628490 3.955291 3.986206 3.268680 3.119864 2.202799 3.019070 3.105881 4.973987 4.734024 4.582155 4.039317 5.351144 3.674547 4.125433 3.142156 0.970358 1.535136 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9734,1.7141,-.1553;-2.2167,1.7413,.4596;-1.019,.8301,-1.2732;-.4879,2.9481,-.5199;.0241,1.1412,.8509;.0249,.1349,1.019;.9654,1.4873,.7269;-.5932,-3.7092,-1.0236;4.0827,-.4439,-1.3178;-2.7525,.1802,1.6409;2.4224,2.0028,.4357;2.9019,1.3254,-.0878;.0931,-1.3576,1.3988;1.0274,-1.5097,1.665;2.3744,2.8043,-.0968;-.0785,-1.9703,.6507;3.3147,-.2711,-.7643;2.5045,-.5219,-1.3015;-.5244,-2.7595,-.8874;-1.445,-2.3695,-.9872;-2.7775,-.7833,1.7303;-1.8876,-1.0342,2.0187;2.794,-1.4996,1.6955;3.1288,-1.0998,.8683;3.3134,-1.1272,2.4139;-2.7995,-1.4783,-.9447;-2.9593,-1.2962,.0084;-2.577,-.6132,-1.3152;1.1114,-.835,-2.0579;.6299,-1.633,-1.7626;.4517,-.1262,-1.9955; 0.5277052 0.4202274 0.3308878 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= 1.32D-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 2.22161620e+00 -1.14523467e+00 -1.61999175e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000356699 -0.000130293 -0.002299203 -0.007717587 -0.004517305 -0.001715826 -0.003609807 0.006388781 0.006760775 0.007986119 0.000056125 -0.001656368 -0.000823189 0.002114931 -0.002174984 0.002630078 -0.002540730 0.000432835 -0.002255608 -0.002126223 0.001496779 -0.002113142 0.001880926 0.001322065 0.001683798 0.002573715 0.001138180 0.004785424 -0.003248245 -0.000939237 -0.000481413 0.000516977 -0.002039177 0.000715701 0.001507582 0.000833689 -0.002663659 -0.001497424 -0.000727518 -0.000892505 0.000035424 0.000332069 0.003056805 -0.001361945 0.000434618 -0.000639552 0.001172853 0.000989846 -0.000931300 0.000032686 -0.003029728 0.000194386 0.000443375 0.001361934 0.001889857 0.001014264 -0.000987852 -0.000866554 -0.000220301 0.000802825 -0.002561008 0.000152404 0.002238808 0.001120482 0.003737062 -0.002577651 -0.002895346 -0.000222797 0.000238384 0.002997476 0.000361343 0.001875057 0.001627975 0.000795202 -0.003480419 -0.001303453 0.000654256 0.000914372 -0.000831006 -0.001266775 -0.000877098 0.003599491 -0.002150479 0.001004549 0.000663929 0.001810147 0.000090995 -0.002348607 -0.000374411 0.000334984 0.000338915 -0.005591125 -0.000097709 0.007986119 0.002392295 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99465899680 -1012.99465916115 -0.000000164354 -1012.99465916050 0.000000000653 -1012.99465916391 -0.000000003412 -1012.99465916398 -0.000000000069 -1012.99465916 5 1.009875664634e+03 -4.605579029515e+03 1.480661277243e+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) PT28090.300S Fri Sep 30 00:07:52 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.982916 -0.362885 -0.420747 -0.372351 -0.981381 0.530472 0.557174 0.314620 0.310521 0.277163 -0.682951 0.409292 -0.833498 0.457168 0.295048 0.403787 -0.776649 0.411530 -0.802079 0.425733 -0.550275 0.293841 -0.611609 0.359283 0.259669 -0.620837 0.392173 0.273456 -0.553754 0.356806 0.258362 -0.00000 -24.66114 -24.65119 -24.64712 -19.18226 -19.16548 -19.16460 -19.15368 -19.15319 -19.14990 -19.14165 -19.13065 -19.12942 -6.87652 -1.21258 -1.16950 -1.16773 -1.08378 -1.06019 -1.05257 -1.04568 -1.04281 -1.03040 -1.02753 -1.02378 -1.01084 -0.60891 -0.60363 -0.58784 -0.57679 -0.57290 -0.56707 -0.55804 -0.55691 -0.54619 -0.54108 -0.53010 -0.51417 -0.50581 -0.46565 -0.46440 -0.45338 -0.43662 -0.43242 -0.42329 -0.42238 -0.41188 -0.40792 -0.40519 -0.39992 -0.39301 -0.38153 -0.37957 -0.37754 -0.36568 -0.35841 -0.35598 -0.35315 -0.34523 -0.34012 -0.33210 -0.31939 -0.02576 0.00299 0.01455 0.01983 0.03232 0.04250 0.05975 0.06565 0.07797 0.08913 0.09696 0.10191 0.10763 0.11442 0.11882 0.12161 0.12912 0.13860 0.13980 0.14904 0.15459 0.16171 0.16647 0.17056 0.17470 0.17879 0.18634 0.19280 0.19680 0.20240 0.20398 0.20805 0.21309 0.22086 0.22691 0.23054 0.23730 0.23926 0.24448 0.24914 0.25394 0.25502 0.25910 0.26060 0.26516 0.26826 0.27827 0.28149 0.28268 0.29093 0.29463 0.30539 0.30682 0.31599 0.32758 0.33195 0.33613 0.34969 0.35963 0.36382 0.37476 0.39005 0.39762 0.40683 0.40931 0.42223 0.43454 0.44258 0.46334 0.46843 0.47590 0.48660 0.49581 0.50805 0.52149 0.52457 0.52924 0.53210 0.54915 0.55147 0.56324 0.56762 0.57011 0.57408 0.58041 0.59427 0.59791 0.62256 0.63244 0.64115 0.64989 0.66296 0.66837 0.67946 0.71238 0.76366 0.91354 0.91613 0.93025 0.93693 0.94558 0.95120 0.96513 0.98150 0.99048 0.99172 1.00117 1.00219 1.01052 1.01519 1.02546 1.04081 1.04461 1.05433 1.05714 1.06222 1.07037 1.07887 1.08364 1.09204 1.10685 1.11417 1.13208 1.16828 1.17571 1.23240 1.23875 1.25071 1.26989 1.27680 1.28310 1.29876 1.30680 1.30941 1.31461 1.32361 1.33242 1.34070 1.34807 1.35210 1.36377 1.38300 1.39179 1.39502 1.40217 1.41679 1.42012 1.43317 1.44152 1.45017 1.46880 1.47421 1.48112 1.48929 1.49193 1.51714 1.51781 1.53174 1.53711 1.55290 1.55821 1.56188 1.56712 1.58989 1.60135 1.62586 1.64199 1.67009 1.67405 1.67729 1.69006 1.71293 1.71733 1.72133 1.75381 1.76866 1.79162 1.79530 1.81622 1.84819 1.89287 1.95192 1.98965 2.00391 2.00812 2.01865 2.04040 2.07812 2.08959 2.10824 2.13216 2.17018 2.20088 2.21293 2.21882 2.24522 2.26292 2.28709 2.32208 2.33021 2.34008 2.36950 2.37251 2.38859 2.40652 2.42793 2.45892 2.51212 2.52230 2.57054 2.59796 2.62980 2.63613 2.66048 2.66233 2.69088 2.71417 2.74251 2.76239 2.78190 2.80644 2.84020 2.87841 2.91484 3.04385 3.05404 3.07726 3.09401 3.10328 3.10852 3.12220 3.12943 3.13178 3.14364 3.15439 3.16284 3.16598 3.18486 3.18810 3.20436 3.20897 3.24849 3.26301 3.28982 3.29554 3.29850 3.31093 3.33130 3.34348 3.35754 3.44490 3.64452 3.65437 3.66905 3.68759 3.70038 3.71142 3.73288 3.75122 3.77697 3.77827 3.79835 3.80596 3.81580 3.83145 3.83550 3.86599 3.87287 3.88181 3.88613 3.89165 3.89780 3.90851 3.91939 3.93113 3.95938 3.96464 3.99007 4.07922 4.24846 4.26315 4.38464 4.63103 4.65446 4.95000 4.96909 4.98870 4.99362 4.99960 5.01663 5.04191 5.06500 5.08475 5.34796 5.35793 5.37428 5.37837 5.40364 5.43405 5.46715 5.47802 5.52887 5.61905 5.62170 5.63610 5.64793 5.65574 5.66005 5.66971 5.69311 5.77036 6.33025 6.33325 6.36144 6.40822 6.43065 6.43770 6.49331 6.62241 6.63807 14.54999 49.85181 49.85980 49.89170 49.89846 49.90765 49.91875 49.92771 49.94722 49.96228 66.83054 66.84570 66.84679 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.955050 -0.347570 -0.431583 -0.345872 -0.958186 0.514149 0.566198 0.323154 0.309076 0.273048 -0.667964 0.388708 -0.815000 0.449497 0.292155 0.394946 -0.742337 0.389613 -0.785315 0.396612 -0.554976 0.296558 -0.641416 0.368436 0.271447 -0.589656 0.364254 0.273131 -0.561710 0.354303 0.261253 -0.00000 2.70858562e+00 -9.28473056e-01 -1.31990971e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8845 -2.3599 -0.3355 7.2855 -76.4667 -81.0672 -83.0601 3.4921 0.0653 1.9004 3.7313 -0.8692 -2.8621 3.4921 0.0653 1.9004 117.1152 -44.6698 14.1245 13.4384 19.5913 -17.9485 24.0990 4.0714 -19.1795 -8.0896 -1813.9308 -1224.2654 -768.6745 -97.9014 -30.4582 108.4736 62.7624 73.3453 -16.8848 -609.1742 -418.2380 -373.4934 -13.7055 -29.7215 -32.6738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9946592 9.153E-9 8.981E-6 1.731004,-0.9504436,-0.7805604,2.3562282,-2.6930049,-0.037015 C01 [X(B1F3H18O9)] 0.872586 2.7103315 -0.3295701 -0.000001274 0.000010072 0.000037165 -0.000003328 0.000004176 -0.000001758 0.000007407 -0.000017312 -0.000023530 -0.000007586 -0.000000661 0.000002216 -0.000005294 0.000010858 -0.000017700 0.000002337 -0.000002621 0.000003367 -0.000006983 -0.000006847 0.000002373 0.000003852 -0.000001115 -0.000000846 -0.000000311 -0.000007348 0.000002305 -0.000007245 0.000006774 0.000002996 0.000018700 -0.000007837 0.000006903 -0.000008817 -0.000002835 0.000005152 -0.000001129 0.000011581 0.000001023 0.000005296 -0.000011090 -0.000008696 -0.000001952 0.000005144 -0.000003665 0.000001925 -0.000000716 0.000008175 -0.000000668 0.000006174 0.000004954 0.000005449 -0.000000813 -0.000002118 -0.000011988 0.000021205 -0.000013046 0.000003024 -0.000025920 0.000001399 0.000003683 -0.000002667 -0.000006294 0.000001930 -0.000002241 -0.000001511 0.000014667 0.000002183 0.000001251 -0.000005304 -0.000004487 -0.000003417 -0.000002290 0.000001003 0.000005849 -0.000007371 0.000013310 -0.000004611 0.000004105 0.000003479 0.000004440 -0.000002215 0.000001711 -0.000004380 0.000007948 0.000009064 -0.000017067 -0.000000338 -0.000015226 0.000013591 -0.000006228 0.000003001 0.000005480 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7601,-1.7848,-.0031;-.1293,-2.8136,-.2774;.4489,-1.2183,1.268;2.0866,-2.1404,-.0748;.549,-.7013,-1.06;-.2653,-.0919,-.9789;1.3823,-.1657,-1.2601;-2.8134,1.8901,2.0061;2.3805,3.5843,.3429;-2.008,-2.3405,-.8824;2.6906,.6811,-1.4717;2.6288,1.5025,-.9386;-1.4795,.8576,-.9979;-1.1578,1.6726,-1.4442;3.448,.1797,-1.1502;-1.7833,1.1386,-.1072;1.8895,2.8437,-.0268;1.4266,2.3883,.7388;-2.1059,1.354,1.6354;-2.2973,.3948,1.8656;-2.7779,-1.7735,-.7312;-2.5632,-.9341,-1.1639;-.1649,3.0563,-1.9149;.6059,3.1188,-1.3165;.1641,3.1984,-2.8073;-2.4042,-1.2213,1.9511;-2.6812,-1.5099,1.0527;-1.5017,-1.5573,2.038;.6628,1.5237,1.8701;-.3098,1.6185,1.9023;.8034,.5656,1.8073; Gaussian 16 GINC-CIBELES2-222 LAMSABHI Optimization 9Agua-BF3 CONF13 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7601,-1.7848,-.0031;-.1293,-2.8136,-.2774;.4489,-1.2183,1.268;2.0866,-2.1404,-.0748;.549,-.7013,-1.06;-.2653,-.0919,-.9789;1.3823,-.1657,-1.2601;-2.8134,1.8901,2.0061;2.3805,3.5843,.3429;-2.008,-2.3405,-.8824;2.6906,.6811,-1.4717;2.6288,1.5025,-.9386;-1.4795,.8576,-.9979;-1.1578,1.6726,-1.4442;3.448,.1797,-1.1502;-1.7833,1.1386,-.1072;1.8895,2.8437,-.0268;1.4266,2.3883,.7388;-2.1059,1.354,1.6354;-2.2973,.3948,1.8656;-2.7779,-1.7735,-.7312;-2.5632,-.9341,-1.1639;-.1649,3.0563,-1.9149;.6059,3.1188,-1.3165;.1641,3.1984,-2.8073;-2.4042,-1.2213,1.9511;-2.6812,-1.5099,1.0527;-1.5017,-1.5573,2.038;.6628,1.5237,1.8701;-.3098,1.6185,1.9023;.8034,.5656,1.8073; Optimization 9Agua-BF3 CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF13/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 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 30 26 22 27 24 25 27 28 30 31 1.3873 1.426 1.3752 1.5283 1.0203 1.0106 1.5415 1.5727 0.9619 0.9624 0.968 0.9812 0.9635 1.7823 0.9833 0.9821 1.7669 1.7852 1.0039 1.8403 1.6158 1.0048 1.8349 1.6219 0.9685 1.8058 0.9778 0.9616 0.9834 0.967 0.9777 0.9704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 13 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 19 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 14 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 30 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 23 12 18 24 18 24 24 16 20 30 20 30 30 22 27 27 24 25 25 27 28 28 30 31 31 29 109.3274 114.6032 107.4815 111.0842 107.7378 106.2884 118.603 113.5017 110.9285 108.9814 109.1999 107.6853 159.0711 104.975 114.1229 106.0045 162.5162 124.3282 106.946 120.666 103.8866 92.4785 106.298 125.1918 107.6752 125.6986 98.2115 88.9954 106.9006 105.1679 101.3752 107.6374 109.2691 123.7194 106.7847 105.2374 106.8253 104.0615 116.1939 114.4895 104.0032 162.7293 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 13 17 19 17 21 5 5 13 17 19 17 21 6 7 16 18 20 24 27 6 7 16 18 20 24 27 13 11 19 29 26 23 26 13 11 19 29 26 23 26 9 4 1 1 1 1 1 9 4 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.3077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.4214 167.3409 174.1792 168.2801 166.6347 166.7912 174.6058 183.4721 180.4916 181.1949 185.0255 174.8581 170.5326 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 11 11 11 6 16 6 6 6 14 14 14 13 13 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 30 30 8 16 20 10 10 22 22 18 31 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 13 13 13 13 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 29 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 17 17 17 14 14 19 19 19 19 19 19 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 30 30 30 26 26 26 26 30 30 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 9 18 24 23 23 8 20 30 8 20 30 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 29 29 29 20 28 20 28 19 19 76.4093 -150.6864 -41.3043 91.6 -160.4449 -27.5406 -97.1924 19.3701 37.7236 154.2861 152.3781 36.6051 16.5968 -99.1763 -22.3016 -140.6416 -175.4206 62.4119 -45.049 -45.4816 75.6393 -178.899 -60.8476 45.8401 67.522 -174.4266 -67.7389 -6.6454 120.3038 -148.5577 78.2255 76.9245 -56.2924 -27.499 -160.7159 108.4589 -131.8005 -118.4775 1.2631 -22.987 96.7536 104.3545 -147.4933 -25.7278 82.4244 -114.9678 -6.8156 179.9712 -45.8283 52.4493 120.7069 12.0885 12.5804 -96.0381 93.55 -33.2339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00046 0.00056 0.00144 0.00183 0.00208 0.00271 0.00334 0.00364 0.00430 0.00476 0.00500 0.00550 0.00628 0.00708 0.00764 0.00900 0.01020 0.01111 0.01134 0.01184 0.01239 0.01287 0.01330 0.01432 0.01509 0.01552 0.01719 0.01781 0.01848 0.01900 0.01996 0.02245 0.02416 0.02438 0.02599 0.02783 0.02803 0.02937 0.03024 0.03065 0.03299 0.03956 0.04176 0.04444 0.04645 0.05209 0.05337 0.05569 0.06027 0.06719 0.07127 0.07550 0.08133 0.08971 0.09364 0.10050 0.10887 0.13184 0.13316 0.18927 0.20632 0.26721 0.30518 0.31709 0.34543 0.36858 0.38356 0.39283 0.39781 0.41800 0.44680 0.45300 0.45759 0.46975 0.47747 0.48377 0.50190 0.50766 0.51523 0.52032 0.53479 0.53915 0.54052 0.54174 0.61336 0.88129 Angle between quadratic step and forces= 81.36 degrees. 1 2 0.00068050 0.00000059 0.00000045 0.00000012 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 D53 D54 D55 D56 2.62163 2.69466 2.59878 2.88807 1.92815 1.90977 2.91302 2.97194 1.81781 1.81861 1.82929 1.85427 1.82084 3.36814 1.85826 1.85589 3.33903 3.37363 1.89713 3.47764 3.05344 1.89880 3.46755 3.06493 1.83015 3.41249 1.84783 1.81721 1.85842 1.82742 1.84760 1.83371 1.90812 2.00020 1.87591 1.93879 1.88038 1.85508 2.07001 1.98098 1.93607 1.90208 1.90590 1.87946 2.77631 1.83216 1.99182 1.85013 2.83644 2.16994 1.86656 2.10602 1.81316 1.61405 1.85525 2.18501 1.87929 2.19385 1.71411 1.55326 1.86577 1.83553 1.76933 1.87863 1.90711 2.15931 1.86375 1.83674 1.86445 1.81622 2.02797 1.99822 1.81520 2.84016 3.14696 3.11404 2.92065 3.04000 2.93704 2.90832 2.91106 3.04745 3.20219 3.15017 3.16245 3.22930 3.05185 2.97635 1.33359 -2.62997 -0.72090 1.59872 -2.80029 -0.48067 -1.69633 0.33807 0.65840 2.69280 2.65950 0.63888 0.28967 -1.73095 -0.38924 -2.45466 -3.06167 1.08929 -0.78625 -0.79380 1.32015 -3.12238 -1.06199 0.80006 1.17848 -3.04432 -1.18227 -0.11598 2.09970 -2.59282 1.36529 1.34259 -0.98249 -0.47995 -2.80502 1.89297 -2.30035 -2.06782 0.02205 -0.40120 1.68867 1.82133 -2.57424 -0.44904 1.43858 -2.00657 -0.11895 3.14109 -0.79985 0.91541 2.10673 0.21098 0.21957 -1.67618 1.63276 -0.58004 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00013 -0.00007 0.00012 -0.00000 -0.00008 0.00001 0.00042 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00013 -0.00002 0.00003 -0.00008 -0.00036 -0.00001 -0.00009 -0.00014 0.00012 -0.00009 -0.00071 0.00001 -0.00010 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00011 0.00003 0.00006 0.00003 -0.00013 0.00003 -0.00003 -0.00000 0.00083 0.00004 0.00049 0.00016 0.00003 -0.00000 -0.00010 -0.00016 -0.00003 0.00021 -0.00039 0.00033 0.00000 0.00030 0.00003 -0.00008 -0.00009 0.00006 -0.00029 -0.00005 -0.00033 -0.00023 0.00003 0.00068 0.00011 0.00000 0.00003 -0.00000 0.00020 0.00028 -0.00004 0.00006 0.00012 0.00053 0.00003 0.00004 0.00019 -0.00001 0.00001 0.00009 0.00016 0.00028 -0.00009 -0.00000 -0.00025 -0.00000 -0.00040 -0.00056 -0.00036 -0.00052 -0.00044 -0.00060 -0.00032 0.00022 -0.00055 -0.00001 0.00048 0.00034 0.00058 0.00044 0.00035 -0.00066 -0.00084 -0.00030 -0.00035 -0.00333 -0.00322 -0.00001 0.00002 -0.00025 -0.00034 -0.00031 -0.00058 0.00387 0.00470 -0.00072 -0.00186 -0.00103 -0.00217 -0.00071 -0.00185 0.00030 0.00066 -0.00021 0.00015 0.00005 0.00041 -0.00002 0.00001 -0.00034 -0.00031 -0.00040 -0.00037 0.00232 0.00275 0.00267 0.00015 0.00011 0.00036 0.00032 -0.00255 -0.00303 0.00004 -0.00013 -0.00007 0.00012 -0.00000 -0.00008 0.00001 0.00042 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00013 -0.00002 0.00003 -0.00008 -0.00036 -0.00001 -0.00009 -0.00014 0.00012 -0.00009 -0.00071 0.00001 -0.00010 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00011 0.00003 0.00006 0.00003 -0.00013 0.00003 -0.00003 -0.00000 0.00083 0.00004 0.00049 0.00016 0.00003 -0.00000 -0.00010 -0.00016 -0.00003 0.00021 -0.00039 0.00033 0.00000 0.00030 0.00003 -0.00008 -0.00009 0.00006 -0.00029 -0.00005 -0.00033 -0.00023 0.00003 0.00068 0.00011 0.00000 0.00003 -0.00000 0.00020 0.00028 -0.00004 0.00006 0.00012 0.00053 0.00003 0.00004 0.00019 -0.00001 0.00001 0.00009 0.00016 0.00028 -0.00009 -0.00000 -0.00025 -0.00000 -0.00040 -0.00056 -0.00036 -0.00052 -0.00044 -0.00060 -0.00032 0.00022 -0.00055 -0.00001 0.00048 0.00034 0.00058 0.00044 0.00035 -0.00066 -0.00084 -0.00030 -0.00035 -0.00333 -0.00322 -0.00001 0.00002 -0.00025 -0.00034 -0.00031 -0.00058 0.00387 0.00470 -0.00072 -0.00186 -0.00103 -0.00217 -0.00071 -0.00185 0.00030 0.00066 -0.00021 0.00015 0.00005 0.00041 -0.00002 0.00001 -0.00034 -0.00031 -0.00040 -0.00037 0.00233 0.00275 0.00267 0.00015 0.00011 0.00036 0.00032 -0.00255 -0.00303 2.62167 2.69452 2.59871 2.88819 1.92814 1.90969 2.91303 2.97236 1.81780 1.81860 1.82928 1.85428 1.82080 3.36802 1.85823 1.85592 3.33895 3.37327 1.89712 3.47755 3.05330 1.89891 3.46745 3.06422 1.83016 3.41239 1.84780 1.81719 1.85842 1.82742 1.84761 1.83369 1.90811 2.00021 1.87580 1.93882 1.88044 1.85511 2.06988 1.98100 1.93604 1.90208 1.90673 1.87950 2.77681 1.83232 1.99185 1.85013 2.83634 2.16978 1.86653 2.10623 1.81277 1.61439 1.85525 2.18531 1.87932 2.19378 1.71402 1.55333 1.86548 1.83548 1.76901 1.87840 1.90713 2.15999 1.86385 1.83674 1.86448 1.81621 2.02817 1.99850 1.81516 2.84022 3.14708 3.11457 2.92068 3.04004 2.93723 2.90831 2.91107 3.04754 3.20235 3.15046 3.16235 3.22930 3.05160 2.97635 1.33319 -2.63053 -0.72126 1.59821 -2.80073 -0.48127 -1.69664 0.33829 0.65785 2.69279 2.65998 0.63922 0.29025 -1.73051 -0.38889 -2.45532 -3.06251 1.08899 -0.78660 -0.79714 1.31693 -3.12239 -1.06198 0.79981 1.17815 -3.04463 -1.18285 -0.11212 2.10440 -2.59354 1.36343 1.34155 -0.98466 -0.48066 -2.80687 1.89327 -2.29969 -2.06803 0.02220 -0.40115 1.68908 1.82131 -2.57423 -0.44937 1.43827 -2.00697 -0.11932 -3.13977 -0.79710 0.91808 2.10688 0.21110 0.21993 -1.67586 1.63020 -0.58307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.004111 0.000681 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.765999e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1102.0825068230 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) -0.0350783492 0.000000 1.387306 0.000000 1.425952 2.295085 0.000000 1.375216 2.324744 2.309860 0.000000 1.528300 2.352475 2.386823 2.325055 0.000000 2.206771 2.813953 2.612957 3.247367 1.020331 0.000000 2.142160 3.203406 2.893185 2.408413 1.010606 1.673040 0.000000 5.505563 5.877357 4.566075 6.677160 5.236599 4.396732 5.700688 0.000000 5.618968 6.900483 5.258547 5.747407 4.867140 4.718226 4.198602 5.710808 0.000000 2.957124 2.029651 3.452500 4.178330 3.042525 2.846568 4.045609 5.185559 7.474238 0.000000 3.458926 4.646535 4.017309 3.205725 2.582013 3.094732 1.572683 6.621946 3.437657 5.617309 0.000000 3.895351 5.164564 4.126010 3.782960 3.032689 3.304457 2.107137 6.199876 2.457131 6.022651 0.981237 0.000000 3.603887 3.977424 3.627979 4.749468 2.559110 1.541504 3.050566 3.445136 4.912464 3.243579 4.200642 4.159051 0.000000 4.208249 4.748206 4.277276 5.190463 2.948988 2.031399 3.140955 3.833121 4.400915 4.140531 3.974190 3.824025 0.983347 0.000000 3.521355 4.745333 4.098379 2.896995 3.031249 3.727134 2.097246 7.217480 3.867796 6.015930 0.963544 1.570251 4.976258 4.850659 0.000000 3.876316 4.287695 3.525402 5.072342 3.119710 2.139672 3.612632 2.468170 4.849860 3.571519 4.699617 4.504429 0.982095 1.569718 5.419709 0.000000 4.764411 6.011950 4.500242 4.988237 3.928357 3.763983 3.291647 5.211453 0.962366 6.542138 2.721510 1.782345 4.029657 3.559068 3.284491 4.050100 0.000000 4.290617 5.523850 3.774072 4.648267 3.681256 3.458944 3.243511 4.453259 1.580253 6.065201 3.065714 2.245771 3.715442 3.457891 3.540076 3.546917 1.003919 0.000000 4.555278 4.993461 3.643968 5.719479 4.305583 3.508998 4.781295 0.961942 5.174247 4.471955 5.754383 5.391161 2.751878 3.237964 6.323283 1.785248 4.576620 3.788411 0.000000 4.194057 4.425668 3.240460 5.423162 4.226329 3.529447 4.860370 1.588046 5.862873 3.888064 6.008152 5.775498 3.013655 3.726364 6.492227 2.170057 5.206480 4.371582 1.004799 0.000000 3.612133 2.881452 3.836223 4.922268 3.510802 3.033524 4.491302 4.573361 7.514546 0.968021 6.039621 6.325126 2.946102 3.874105 6.538486 3.139870 6.602984 6.095795 3.979117 3.416948 0.000000 3.621556 3.200378 3.881670 4.925671 3.122624 2.454369 4.020783 4.252918 6.864870 1.538050 5.505051 5.739740 2.100495 2.974656 6.113521 2.453747 5.949086 5.529635 3.644238 3.318776 0.968474 0.000000 5.286523 6.094119 5.364696 5.954914 3.919220 3.285907 3.633713 4.873284 3.443161 5.795624 3.740578 3.342481 2.720941 1.766937 4.681089 3.092678 2.798357 3.165636 4.389769 5.091423 5.617463 4.715841 0.000000 5.078799 6.067385 5.051213 5.602954 3.829126 3.343842 3.375447 4.923538 2.473735 6.068396 3.211268 2.616695 3.092504 2.284414 4.091831 3.330455 1.840286 2.330546 4.379763 5.096498 5.977213 5.147079 0.977827 0.000000 5.749007 6.529148 6.016314 6.298019 4.290535 3.788521 3.898047 5.809085 3.871035 6.253218 3.808391 3.527442 3.384456 2.435827 4.758412 3.914756 3.291520 3.850312 5.319011 5.979432 6.138781 5.216885 0.961626 1.556903 0.000000 3.761556 3.560511 2.933733 5.011652 4.249562 3.799438 5.075812 3.138623 6.969504 3.072186 6.425844 6.410979 3.724684 4.632107 6.769721 3.192355 6.234796 5.401287 2.611651 1.621893 2.763890 3.132239 6.185344 6.210846 6.983673 0.000000 3.610064 3.159280 3.150951 4.939691 3.943519 3.460458 4.864944 3.533594 7.216335 2.210788 6.326805 6.421489 3.354672 4.322451 6.728594 3.027544 6.403952 5.671696 2.978655 2.106202 1.805814 2.293186 5.999048 6.151659 6.720309 0.983433 0.000000 3.055030 2.970331 2.124228 4.204695 3.812571 3.574647 4.596880 3.688661 6.661919 3.065703 5.907888 5.939972 3.879301 4.762013 6.138459 3.456754 5.927288 5.082366 3.000500 2.115100 3.056765 3.430383 6.220786 6.128687 6.990576 0.967028 1.537661 0.000000 3.803201 4.904186 2.815464 4.385800 3.680924 3.404158 3.629028 3.498022 3.086973 5.444394 3.998711 3.428475 3.641189 3.784371 4.322715 3.168749 2.616425 1.615810 2.783746 3.167987 5.429163 5.064831 4.166567 3.564009 4.993116 4.116769 4.588313 3.769010 0.000000 4.044415 4.942339 3.004198 4.876523 3.859295 3.350909 4.005874 2.520381 3.678897 5.129513 4.611372 4.088926 3.218375 3.452696 5.050600 2.537572 3.171695 2.227426 1.834947 2.334235 4.952941 4.581987 4.081585 3.667457 4.990054 3.528894 4.016436 3.394778 0.977707 0.000000 2.967136 4.078602 1.897096 3.537156 3.145081 3.055744 3.206100 3.856732 3.707374 4.856352 3.785095 3.427829 3.628490 3.955291 3.986206 3.268680 3.119864 2.202799 3.019070 3.105881 4.973987 4.734024 4.582155 4.039317 5.351144 3.674547 4.125433 3.142156 0.970358 1.535136 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9734,1.7141,-.1553;-2.2167,1.7413,.4596;-1.019,.8301,-1.2732;-.4879,2.9481,-.5199;.0241,1.1412,.8509;.0249,.1349,1.019;.9654,1.4873,.7269;-.5932,-3.7092,-1.0236;4.0827,-.4439,-1.3178;-2.7525,.1802,1.6409;2.4224,2.0028,.4357;2.9019,1.3254,-.0878;.0931,-1.3576,1.3988;1.0274,-1.5097,1.665;2.3744,2.8043,-.0968;-.0785,-1.9703,.6507;3.3147,-.2711,-.7643;2.5045,-.5219,-1.3015;-.5244,-2.7595,-.8874;-1.445,-2.3695,-.9872;-2.7775,-.7833,1.7303;-1.8876,-1.0342,2.0187;2.794,-1.4996,1.6955;3.1288,-1.0998,.8683;3.3134,-1.1272,2.4139;-2.7995,-1.4783,-.9447;-2.9593,-1.2962,.0084;-2.577,-.6132,-1.3152;1.1114,-.835,-2.0579;.6299,-1.633,-1.7626;.4517,-.1262,-1.9955; 0.5277052 0.4202274 0.3308878 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= 1.32D-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 -1012.99465916394 -1012.99465916 1 1.009875654568e+03 -4.605579045160e+03 1.480661302955e+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= 860000000 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 82.84% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 4.50D+01 1.05D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.60D+00 2.03D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.96D-02 1.99D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.47D-04 9.46D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.13D-07 3.07D-05. 69 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.76D-10 8.06D-07. 8 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.27D-13 2.36D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.23D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 545 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.753 1.181 93.823 -0.588 0.538 85.975 113.041 0.424 112.736 -0.771 0.123 105.194 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10388.600S Fri Sep 30 00:29:32 2022 -24.66114 -24.65119 -24.64712 -19.18226 -19.16548 -19.16460 -19.15368 -19.15319 -19.14990 -19.14165 -19.13065 -19.12942 -6.87652 -1.21258 -1.16950 -1.16773 -1.08378 -1.06019 -1.05257 -1.04568 -1.04281 -1.03040 -1.02753 -1.02378 -1.01084 -0.60891 -0.60363 -0.58784 -0.57679 -0.57290 -0.56707 -0.55804 -0.55691 -0.54619 -0.54108 -0.53010 -0.51417 -0.50581 -0.46565 -0.46440 -0.45338 -0.43662 -0.43242 -0.42329 -0.42238 -0.41188 -0.40792 -0.40519 -0.39991 -0.39301 -0.38153 -0.37957 -0.37754 -0.36568 -0.35841 -0.35598 -0.35315 -0.34523 -0.34012 -0.33210 -0.31939 -0.02576 0.00299 0.01455 0.01983 0.03232 0.04250 0.05975 0.06565 0.07797 0.08913 0.09696 0.10191 0.10763 0.11442 0.11882 0.12161 0.12912 0.13860 0.13980 0.14904 0.15459 0.16171 0.16647 0.17056 0.17470 0.17879 0.18634 0.19280 0.19680 0.20240 0.20398 0.20805 0.21309 0.22086 0.22691 0.23054 0.23730 0.23926 0.24448 0.24914 0.25394 0.25502 0.25910 0.26060 0.26516 0.26826 0.27827 0.28149 0.28268 0.29093 0.29463 0.30539 0.30682 0.31599 0.32758 0.33195 0.33613 0.34969 0.35963 0.36382 0.37476 0.39005 0.39762 0.40683 0.40931 0.42223 0.43454 0.44258 0.46334 0.46843 0.47590 0.48660 0.49581 0.50805 0.52149 0.52457 0.52924 0.53210 0.54915 0.55147 0.56324 0.56762 0.57011 0.57408 0.58041 0.59427 0.59791 0.62256 0.63244 0.64115 0.64989 0.66296 0.66837 0.67946 0.71238 0.76366 0.91354 0.91613 0.93025 0.93693 0.94558 0.95120 0.96513 0.98150 0.99048 0.99172 1.00117 1.00219 1.01052 1.01519 1.02546 1.04081 1.04461 1.05433 1.05714 1.06222 1.07037 1.07887 1.08364 1.09204 1.10685 1.11417 1.13208 1.16828 1.17571 1.23240 1.23875 1.25071 1.26989 1.27680 1.28310 1.29876 1.30680 1.30941 1.31461 1.32361 1.33242 1.34070 1.34807 1.35210 1.36377 1.38300 1.39179 1.39502 1.40217 1.41679 1.42012 1.43317 1.44152 1.45017 1.46880 1.47421 1.48112 1.48929 1.49193 1.51714 1.51781 1.53174 1.53711 1.55290 1.55821 1.56188 1.56712 1.58989 1.60135 1.62586 1.64199 1.67009 1.67405 1.67729 1.69006 1.71293 1.71733 1.72133 1.75381 1.76866 1.79162 1.79530 1.81622 1.84819 1.89287 1.95192 1.98965 2.00391 2.00812 2.01865 2.04040 2.07812 2.08959 2.10824 2.13216 2.17018 2.20088 2.21293 2.21882 2.24522 2.26292 2.28709 2.32208 2.33021 2.34008 2.36950 2.37251 2.38859 2.40652 2.42793 2.45892 2.51212 2.52230 2.57054 2.59796 2.62980 2.63613 2.66048 2.66233 2.69088 2.71417 2.74251 2.76239 2.78190 2.80644 2.84020 2.87841 2.91484 3.04385 3.05403 3.07726 3.09401 3.10328 3.10852 3.12220 3.12943 3.13178 3.14364 3.15439 3.16284 3.16598 3.18486 3.18810 3.20436 3.20897 3.24849 3.26301 3.28982 3.29554 3.29850 3.31094 3.33130 3.34348 3.35754 3.44490 3.64452 3.65437 3.66905 3.68759 3.70038 3.71142 3.73288 3.75122 3.77697 3.77827 3.79835 3.80596 3.81580 3.83145 3.83550 3.86599 3.87287 3.88181 3.88613 3.89165 3.89780 3.90851 3.91939 3.93113 3.95938 3.96464 3.99007 4.07922 4.24846 4.26315 4.38464 4.63103 4.65446 4.95000 4.96909 4.98870 4.99362 4.99960 5.01663 5.04191 5.06500 5.08475 5.34796 5.35793 5.37428 5.37837 5.40364 5.43405 5.46715 5.47802 5.52887 5.61905 5.62170 5.63610 5.64793 5.65574 5.66005 5.66971 5.69311 5.77036 6.33025 6.33325 6.36144 6.40822 6.43065 6.43770 6.49331 6.62241 6.63807 14.54999 49.85181 49.85980 49.89170 49.89846 49.90765 49.91875 49.92771 49.94723 49.96228 66.83054 66.84570 66.84679 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.955050 -0.347570 -0.431584 -0.345872 -0.958186 0.514149 0.566198 0.323155 0.309076 0.273048 -0.667963 0.388707 -0.814998 0.449496 0.292155 0.394945 -0.742337 0.389613 -0.785316 0.396612 -0.554977 0.296559 -0.641416 0.368436 0.271446 -0.589656 0.364254 0.273131 -0.561710 0.354303 0.261253 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.955050 -0.347570 -0.431584 -0.345872 0.122160 0.012899 0.029442 -0.043648 -0.065549 0.014629 -0.001533 0.047729 0.053846 0.00000 2.70858462e+00 -9.28471308e-01 -1.31988034e-01 9.97526014e+01 1.18075344e+00 9.38233172e+01 -5.87862669e-01 5.38107717e-01 8.59754940e+01 -4.6344 -0.0006 0.0007 0.0009 2.8704 4.2597 41.3676 43.7020 46.7552 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 41.3635 43.7004 46.7468 58.1374 60.1385 70.8701 74.0076 81.8343 91.4847 97.5963 108.5638 118.2605 142.4259 155.3545 185.6180 194.5355 212.4762 228.0645 233.2415 240.8336 262.6463 265.4669 293.6000 321.7503 339.4250 344.7501 350.8099 356.7392 383.7446 401.1401 405.2857 409.1447 434.9309 461.2257 491.1932 496.1326 505.8563 510.9662 515.6654 536.5426 551.2096 590.5875 630.4614 645.3141 699.4130 733.7490 739.0686 750.8389 773.6216 822.2710 833.3655 885.4608 904.4940 983.8182 1035.0163 1080.9614 1099.3098 1114.4131 1156.1368 1339.5305 1635.3925 1646.6410 1653.3939 1660.4991 1669.2466 1710.4238 1713.4392 1733.8681 1784.7226 2751.3038 2953.3177 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9946592 9.324E-9 8.985E-6 0.2429291 0.2675648 -1012.7270943 -1012.7261501 -1012.8052021 1.7310006,-0.9504551,-0.7805455,2.3562261,-2.693008,-0.037012 C01 [X(B1F3H18O9)] 0.8725858 2.7103295 -0.329573 1.8916382 -0.0664921 -0.0446189 0.0312916 2.0144315 -0.0087831 -0.0895237 -0.0475335 1.7468803 -0.8030631 -0.2616382 -0.0698641 -0.2600971 -0.8535259 -0.0708354 -0.0905583 -0.0812249 -0.4600737 -0.5794425 0.0387544 0.1268095 0.0390249 -0.7159723 -0.2149825 0.1713655 -0.2241889 -0.9364126 -1.0244501 0.233963 0.0362453 0.1586774 -0.5840308 0.0086833 0.0352993 0.0234086 -0.4437786 -1.1915662 0.0832188 0.0419324 0.0641802 -1.0984609 0.2642691 0.0980384 0.2938885 -0.7154668 0.9287181 -0.4978139 0.0135965 -0.4977202 0.6446049 0.0200957 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EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7601,-1.7848,-.0031;-.1293,-2.8136,-.2774;.4489,-1.2183,1.268;2.0866,-2.1404,-.0748;.549,-.7013,-1.06;-.2653,-.0919,-.9789;1.3823,-.1657,-1.2601;-2.8134,1.8901,2.0061;2.3805,3.5843,.3429;-2.008,-2.3405,-.8824;2.6906,.6811,-1.4717;2.6288,1.5025,-.9386;-1.4795,.8576,-.9979;-1.1578,1.6726,-1.4442;3.448,.1797,-1.1502;-1.7833,1.1386,-.1072;1.8895,2.8437,-.0268;1.4266,2.3883,.7388;-2.1059,1.354,1.6354;-2.2973,.3948,1.8656;-2.7779,-1.7735,-.7312;-2.5632,-.9341,-1.1639;-.1649,3.0563,-1.9149;.6059,3.1188,-1.3165;.1641,3.1984,-2.8073;-2.4042,-1.2213,1.9511;-2.6812,-1.5099,1.0527;-1.5017,-1.5573,2.038;.6628,1.5237,1.8701;-.3098,1.6185,1.9023;.8034,.5656,1.8073; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1102.0825068230 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) -0.0350783492 0.000000 1.387306 0.000000 1.425952 2.295085 0.000000 1.375216 2.324744 2.309860 0.000000 1.528300 2.352475 2.386823 2.325055 0.000000 2.206771 2.813953 2.612957 3.247367 1.020331 0.000000 2.142160 3.203406 2.893185 2.408413 1.010606 1.673040 0.000000 5.505563 5.877357 4.566075 6.677160 5.236599 4.396732 5.700688 0.000000 5.618968 6.900483 5.258547 5.747407 4.867140 4.718226 4.198602 5.710808 0.000000 2.957124 2.029651 3.452500 4.178330 3.042525 2.846568 4.045609 5.185559 7.474238 0.000000 3.458926 4.646535 4.017309 3.205725 2.582013 3.094732 1.572683 6.621946 3.437657 5.617309 0.000000 3.895351 5.164564 4.126010 3.782960 3.032689 3.304457 2.107137 6.199876 2.457131 6.022651 0.981237 0.000000 3.603887 3.977424 3.627979 4.749468 2.559110 1.541504 3.050566 3.445136 4.912464 3.243579 4.200642 4.159051 0.000000 4.208249 4.748206 4.277276 5.190463 2.948988 2.031399 3.140955 3.833121 4.400915 4.140531 3.974190 3.824025 0.983347 0.000000 3.521355 4.745333 4.098379 2.896995 3.031249 3.727134 2.097246 7.217480 3.867796 6.015930 0.963544 1.570251 4.976258 4.850659 0.000000 3.876316 4.287695 3.525402 5.072342 3.119710 2.139672 3.612632 2.468170 4.849860 3.571519 4.699617 4.504429 0.982095 1.569718 5.419709 0.000000 4.764411 6.011950 4.500242 4.988237 3.928357 3.763983 3.291647 5.211453 0.962366 6.542138 2.721510 1.782345 4.029657 3.559068 3.284491 4.050100 0.000000 4.290617 5.523850 3.774072 4.648267 3.681256 3.458944 3.243511 4.453259 1.580253 6.065201 3.065714 2.245771 3.715442 3.457891 3.540076 3.546917 1.003919 0.000000 4.555278 4.993461 3.643968 5.719479 4.305583 3.508998 4.781295 0.961942 5.174247 4.471955 5.754383 5.391161 2.751878 3.237964 6.323283 1.785248 4.576620 3.788411 0.000000 4.194057 4.425668 3.240460 5.423162 4.226329 3.529447 4.860370 1.588046 5.862873 3.888064 6.008152 5.775498 3.013655 3.726364 6.492227 2.170057 5.206480 4.371582 1.004799 0.000000 3.612133 2.881452 3.836223 4.922268 3.510802 3.033524 4.491302 4.573361 7.514546 0.968021 6.039621 6.325126 2.946102 3.874105 6.538486 3.139870 6.602984 6.095795 3.979117 3.416948 0.000000 3.621556 3.200378 3.881670 4.925671 3.122624 2.454369 4.020783 4.252918 6.864870 1.538050 5.505051 5.739740 2.100495 2.974656 6.113521 2.453747 5.949086 5.529635 3.644238 3.318776 0.968474 0.000000 5.286523 6.094119 5.364696 5.954914 3.919220 3.285907 3.633713 4.873284 3.443161 5.795624 3.740578 3.342481 2.720941 1.766937 4.681089 3.092678 2.798357 3.165636 4.389769 5.091423 5.617463 4.715841 0.000000 5.078799 6.067385 5.051213 5.602954 3.829126 3.343842 3.375447 4.923538 2.473735 6.068396 3.211268 2.616695 3.092504 2.284414 4.091831 3.330455 1.840286 2.330546 4.379763 5.096498 5.977213 5.147079 0.977827 0.000000 5.749007 6.529148 6.016314 6.298019 4.290535 3.788521 3.898047 5.809085 3.871035 6.253218 3.808391 3.527442 3.384456 2.435827 4.758412 3.914756 3.291520 3.850312 5.319011 5.979432 6.138781 5.216885 0.961626 1.556903 0.000000 3.761556 3.560511 2.933733 5.011652 4.249562 3.799438 5.075812 3.138623 6.969504 3.072186 6.425844 6.410979 3.724684 4.632107 6.769721 3.192355 6.234796 5.401287 2.611651 1.621893 2.763890 3.132239 6.185344 6.210846 6.983673 0.000000 3.610064 3.159280 3.150951 4.939691 3.943519 3.460458 4.864944 3.533594 7.216335 2.210788 6.326805 6.421489 3.354672 4.322451 6.728594 3.027544 6.403952 5.671696 2.978655 2.106202 1.805814 2.293186 5.999048 6.151659 6.720309 0.983433 0.000000 3.055030 2.970331 2.124228 4.204695 3.812571 3.574647 4.596880 3.688661 6.661919 3.065703 5.907888 5.939972 3.879301 4.762013 6.138459 3.456754 5.927288 5.082366 3.000500 2.115100 3.056765 3.430383 6.220786 6.128687 6.990576 0.967028 1.537661 0.000000 3.803201 4.904186 2.815464 4.385800 3.680924 3.404158 3.629028 3.498022 3.086973 5.444394 3.998711 3.428475 3.641189 3.784371 4.322715 3.168749 2.616425 1.615810 2.783746 3.167987 5.429163 5.064831 4.166567 3.564009 4.993116 4.116769 4.588313 3.769010 0.000000 4.044415 4.942339 3.004198 4.876523 3.859295 3.350909 4.005874 2.520381 3.678897 5.129513 4.611372 4.088926 3.218375 3.452696 5.050600 2.537572 3.171695 2.227426 1.834947 2.334235 4.952941 4.581987 4.081585 3.667457 4.990054 3.528894 4.016436 3.394778 0.977707 0.000000 2.967136 4.078602 1.897096 3.537156 3.145081 3.055744 3.206100 3.856732 3.707374 4.856352 3.785095 3.427829 3.628490 3.955291 3.986206 3.268680 3.119864 2.202799 3.019070 3.105881 4.973987 4.734024 4.582155 4.039317 5.351144 3.674547 4.125433 3.142156 0.970358 1.535136 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9734,1.7141,-.1553;-2.2167,1.7413,.4596;-1.019,.8301,-1.2732;-.4879,2.9481,-.5199;.0241,1.1412,.8509;.0249,.1349,1.019;.9654,1.4873,.7269;-.5932,-3.7092,-1.0236;4.0827,-.4439,-1.3178;-2.7525,.1802,1.6409;2.4224,2.0028,.4357;2.9019,1.3254,-.0878;.0931,-1.3576,1.3988;1.0274,-1.5097,1.665;2.3744,2.8043,-.0968;-.0785,-1.9703,.6507;3.3147,-.2711,-.7643;2.5045,-.5219,-1.3015;-.5244,-2.7595,-.8874;-1.445,-2.3695,-.9872;-2.7775,-.7833,1.7303;-1.8876,-1.0342,2.0187;2.794,-1.4996,1.6955;3.1288,-1.0998,.8683;3.3134,-1.1272,2.4139;-2.7995,-1.4783,-.9447;-2.9593,-1.2962,.0084;-2.577,-.6132,-1.3152;1.1114,-.835,-2.0579;.6299,-1.633,-1.7626;.4517,-.1262,-1.9955; 0.5277052 0.4202274 0.3308878 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= 1.32D-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 -1012.99465916397 -1012.99465916398 -0.000000000014 -1012.99465916 2 1.009875661370e+03 -4.605579054719e+03 1.480661305711e+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. PT167.400S Fri Sep 30 00:29:54 2022 -24.66114 -24.65119 -24.64712 -19.18226 -19.16548 -19.16460 -19.15368 -19.15319 -19.14990 -19.14165 -19.13065 -19.12942 -6.87652 -1.21258 -1.16950 -1.16773 -1.08378 -1.06019 -1.05257 -1.04568 -1.04281 -1.03040 -1.02753 -1.02378 -1.01084 -0.60891 -0.60363 -0.58784 -0.57679 -0.57290 -0.56707 -0.55804 -0.55691 -0.54619 -0.54108 -0.53010 -0.51417 -0.50581 -0.46565 -0.46440 -0.45338 -0.43662 -0.43242 -0.42329 -0.42238 -0.41188 -0.40792 -0.40519 -0.39991 -0.39301 -0.38153 -0.37957 -0.37754 -0.36568 -0.35841 -0.35598 -0.35315 -0.34523 -0.34012 -0.33210 -0.31939 -0.02576 0.00299 0.01455 0.01983 0.03232 0.04250 0.05975 0.06565 0.07797 0.08913 0.09696 0.10191 0.10763 0.11442 0.11882 0.12161 0.12912 0.13860 0.13980 0.14904 0.15459 0.16171 0.16647 0.17056 0.17470 0.17879 0.18634 0.19280 0.19680 0.20240 0.20398 0.20805 0.21309 0.22086 0.22691 0.23054 0.23730 0.23926 0.24448 0.24914 0.25394 0.25502 0.25910 0.26060 0.26516 0.26826 0.27827 0.28149 0.28268 0.29093 0.29463 0.30539 0.30682 0.31599 0.32758 0.33195 0.33613 0.34969 0.35963 0.36382 0.37476 0.39005 0.39762 0.40683 0.40931 0.42223 0.43454 0.44258 0.46334 0.46843 0.47590 0.48660 0.49581 0.50805 0.52149 0.52457 0.52924 0.53210 0.54915 0.55147 0.56324 0.56762 0.57011 0.57408 0.58041 0.59427 0.59791 0.62256 0.63244 0.64115 0.64989 0.66296 0.66837 0.67946 0.71238 0.76366 0.91354 0.91613 0.93025 0.93693 0.94558 0.95120 0.96513 0.98150 0.99048 0.99172 1.00117 1.00219 1.01052 1.01519 1.02546 1.04081 1.04461 1.05433 1.05714 1.06222 1.07037 1.07887 1.08364 1.09204 1.10685 1.11417 1.13208 1.16828 1.17571 1.23240 1.23875 1.25071 1.26989 1.27680 1.28310 1.29876 1.30680 1.30941 1.31461 1.32361 1.33242 1.34070 1.34807 1.35210 1.36377 1.38300 1.39179 1.39502 1.40217 1.41679 1.42012 1.43317 1.44152 1.45017 1.46880 1.47421 1.48112 1.48929 1.49193 1.51714 1.51781 1.53174 1.53711 1.55290 1.55821 1.56188 1.56712 1.58989 1.60135 1.62586 1.64199 1.67009 1.67405 1.67729 1.69006 1.71293 1.71733 1.72133 1.75381 1.76866 1.79162 1.79530 1.81622 1.84819 1.89287 1.95192 1.98965 2.00391 2.00812 2.01865 2.04040 2.07812 2.08959 2.10824 2.13216 2.17018 2.20088 2.21293 2.21882 2.24522 2.26292 2.28709 2.32208 2.33021 2.34008 2.36950 2.37251 2.38859 2.40652 2.42793 2.45892 2.51212 2.52230 2.57054 2.59796 2.62980 2.63613 2.66048 2.66233 2.69088 2.71417 2.74251 2.76239 2.78190 2.80644 2.84020 2.87841 2.91484 3.04385 3.05404 3.07726 3.09401 3.10328 3.10852 3.12220 3.12943 3.13178 3.14364 3.15439 3.16284 3.16598 3.18486 3.18810 3.20436 3.20897 3.24849 3.26301 3.28982 3.29554 3.29850 3.31093 3.33130 3.34348 3.35754 3.44490 3.64452 3.65437 3.66905 3.68759 3.70038 3.71142 3.73288 3.75122 3.77697 3.77827 3.79835 3.80596 3.81580 3.83145 3.83550 3.86599 3.87287 3.88181 3.88613 3.89165 3.89780 3.90851 3.91939 3.93113 3.95938 3.96464 3.99007 4.07922 4.24846 4.26315 4.38464 4.63103 4.65446 4.95000 4.96909 4.98870 4.99362 4.99960 5.01663 5.04191 5.06500 5.08475 5.34796 5.35793 5.37428 5.37837 5.40364 5.43405 5.46715 5.47802 5.52887 5.61905 5.62170 5.63610 5.64793 5.65574 5.66005 5.66971 5.69311 5.77036 6.33025 6.33325 6.36144 6.40822 6.43065 6.43770 6.49331 6.62241 6.63807 14.54999 49.85181 49.85980 49.89170 49.89846 49.90765 49.91875 49.92771 49.94723 49.96228 66.83054 66.84570 66.84679 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.955050 -0.347570 -0.431584 -0.345872 -0.958187 0.514149 0.566198 0.323155 0.309076 0.273048 -0.667963 0.388707 -0.814999 0.449496 0.292155 0.394945 -0.742337 0.389613 -0.785316 0.396612 -0.554977 0.296558 -0.641416 0.368436 0.271447 -0.589656 0.364254 0.273131 -0.561710 0.354303 0.261253 -0.00000 6.8845 -2.3599 -0.3355 7.2855 -76.4667 -81.0672 -83.0601 3.4921 0.0653 1.9004 3.7313 -0.8692 -2.8621 3.4921 0.0653 1.9004 117.1152 -44.6698 14.1245 13.4384 19.5913 -17.9485 24.0989 4.0714 -19.1795 -8.0896 -1813.9310 -1224.2654 -768.6745 -97.9014 -30.4583 108.4737 62.7625 73.3453 -16.8847 -609.1742 -418.2380 -373.4934 -13.7054 -29.7216 -32.6738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-222 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9946592 RMSD=6.883e-09 Dipole=0.872586,2.7103305,-0.3295713 Quadrupole=1.7310029,-0.9504494,-0.7805535,2.3562278,-2.6930066,-0.0370129 PG=C01 [X(B1F3H18O9)] 0 0.7601040109 -1.784803297 -0.0030505409 0 -0.1292639733 -2.8135692746 -0.2774286767 0 0.4488587902 -1.2183051883 1.2679904824 0 2.0866231917 -2.1403657798 -0.0747622611 0 0.5490045336 -0.7013077235 -1.0600151121 0 -0.2652860066 -0.0918555008 -0.9789303893 0 1.3823078579 -0.1656745087 -1.2600846094 0 -2.813366673 1.8900880344 2.0061057926 0 2.3805304499 3.5843082786 0.3428615839 0 -2.0080227357 -2.3405208958 -0.8823867549 0 2.6905798909 0.681072635 -1.4716844469 0 2.6288016982 1.5025282396 -0.9385610512 0 -1.4795178013 0.857627685 -0.9978640351 0 -1.1578247104 1.6726458934 -1.4442158099 0 3.4479950642 0.1797141712 -1.1501570306 0 -1.7832565833 1.1386019358 -0.1071865037 0 1.8895253628 2.8437447834 -0.0267705653 0 1.4265948933 2.3883029137 0.7388150585 0 -2.1058852663 1.3540071464 1.6354042215 0 -2.2972801349 0.3948319459 1.8655609006 0 -2.7778637803 -1.7734726365 -0.7311731221 0 -2.5631994394 -0.9340605352 -1.1638955462 0 -0.1648779809 3.0563286975 -1.9149004539 0 0.6059494516 3.1187931918 -1.3165120008 0 0.1640845452 3.1983869559 -2.8072722309 0 -2.4042362896 -1.2212689469 1.9510947421 0 -2.6811760296 -1.5098821424 1.0526813165 0 -1.5016509106 -1.557317076 2.0380092422 0 0.6627538232 1.5236895787 1.870112389 0 -0.3098161106 1.6184699019 1.9022835706 0 0.8033543946 0.5656257337 1.8073393265 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7601,-1.7848,-.0031;-.1293,-2.8136,-.2774;.4489,-1.2183,1.268;2.0866,-2.1404,-.0748;.549,-.7013,-1.06;-.2653,-.0919,-.9789;1.3823,-.1657,-1.2601;-2.8134,1.8901,2.0061;2.3805,3.5843,.3429;-2.008,-2.3405,-.8824;2.6906,.6811,-1.4717;2.6288,1.5025,-.9386;-1.4795,.8576,-.9979;-1.1578,1.6726,-1.4442;3.448,.1797,-1.1502;-1.7833,1.1386,-.1072;1.8895,2.8437,-.0268;1.4266,2.3883,.7388;-2.1059,1.354,1.6354;-2.2973,.3948,1.8656;-2.7779,-1.7735,-.7312;-2.5632,-.9341,-1.1639;-.1649,3.0563,-1.9149;.6059,3.1188,-1.3165;.1641,3.1984,-2.8073;-2.4042,-1.2213,1.9511;-2.6812,-1.5099,1.0527;-1.5017,-1.5573,2.038;.6628,1.5237,1.8701;-.3098,1.6185,1.9023;.8034,.5656,1.8073; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1102.0825068230 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) -0.0350783492 0.000000 1.387306 0.000000 1.425952 2.295085 0.000000 1.375216 2.324744 2.309860 0.000000 1.528300 2.352475 2.386823 2.325055 0.000000 2.206771 2.813953 2.612957 3.247367 1.020331 0.000000 2.142160 3.203406 2.893185 2.408413 1.010606 1.673040 0.000000 5.505563 5.877357 4.566075 6.677160 5.236599 4.396732 5.700688 0.000000 5.618968 6.900483 5.258547 5.747407 4.867140 4.718226 4.198602 5.710808 0.000000 2.957124 2.029651 3.452500 4.178330 3.042525 2.846568 4.045609 5.185559 7.474238 0.000000 3.458926 4.646535 4.017309 3.205725 2.582013 3.094732 1.572683 6.621946 3.437657 5.617309 0.000000 3.895351 5.164564 4.126010 3.782960 3.032689 3.304457 2.107137 6.199876 2.457131 6.022651 0.981237 0.000000 3.603887 3.977424 3.627979 4.749468 2.559110 1.541504 3.050566 3.445136 4.912464 3.243579 4.200642 4.159051 0.000000 4.208249 4.748206 4.277276 5.190463 2.948988 2.031399 3.140955 3.833121 4.400915 4.140531 3.974190 3.824025 0.983347 0.000000 3.521355 4.745333 4.098379 2.896995 3.031249 3.727134 2.097246 7.217480 3.867796 6.015930 0.963544 1.570251 4.976258 4.850659 0.000000 3.876316 4.287695 3.525402 5.072342 3.119710 2.139672 3.612632 2.468170 4.849860 3.571519 4.699617 4.504429 0.982095 1.569718 5.419709 0.000000 4.764411 6.011950 4.500242 4.988237 3.928357 3.763983 3.291647 5.211453 0.962366 6.542138 2.721510 1.782345 4.029657 3.559068 3.284491 4.050100 0.000000 4.290617 5.523850 3.774072 4.648267 3.681256 3.458944 3.243511 4.453259 1.580253 6.065201 3.065714 2.245771 3.715442 3.457891 3.540076 3.546917 1.003919 0.000000 4.555278 4.993461 3.643968 5.719479 4.305583 3.508998 4.781295 0.961942 5.174247 4.471955 5.754383 5.391161 2.751878 3.237964 6.323283 1.785248 4.576620 3.788411 0.000000 4.194057 4.425668 3.240460 5.423162 4.226329 3.529447 4.860370 1.588046 5.862873 3.888064 6.008152 5.775498 3.013655 3.726364 6.492227 2.170057 5.206480 4.371582 1.004799 0.000000 3.612133 2.881452 3.836223 4.922268 3.510802 3.033524 4.491302 4.573361 7.514546 0.968021 6.039621 6.325126 2.946102 3.874105 6.538486 3.139870 6.602984 6.095795 3.979117 3.416948 0.000000 3.621556 3.200378 3.881670 4.925671 3.122624 2.454369 4.020783 4.252918 6.864870 1.538050 5.505051 5.739740 2.100495 2.974656 6.113521 2.453747 5.949086 5.529635 3.644238 3.318776 0.968474 0.000000 5.286523 6.094119 5.364696 5.954914 3.919220 3.285907 3.633713 4.873284 3.443161 5.795624 3.740578 3.342481 2.720941 1.766937 4.681089 3.092678 2.798357 3.165636 4.389769 5.091423 5.617463 4.715841 0.000000 5.078799 6.067385 5.051213 5.602954 3.829126 3.343842 3.375447 4.923538 2.473735 6.068396 3.211268 2.616695 3.092504 2.284414 4.091831 3.330455 1.840286 2.330546 4.379763 5.096498 5.977213 5.147079 0.977827 0.000000 5.749007 6.529148 6.016314 6.298019 4.290535 3.788521 3.898047 5.809085 3.871035 6.253218 3.808391 3.527442 3.384456 2.435827 4.758412 3.914756 3.291520 3.850312 5.319011 5.979432 6.138781 5.216885 0.961626 1.556903 0.000000 3.761556 3.560511 2.933733 5.011652 4.249562 3.799438 5.075812 3.138623 6.969504 3.072186 6.425844 6.410979 3.724684 4.632107 6.769721 3.192355 6.234796 5.401287 2.611651 1.621893 2.763890 3.132239 6.185344 6.210846 6.983673 0.000000 3.610064 3.159280 3.150951 4.939691 3.943519 3.460458 4.864944 3.533594 7.216335 2.210788 6.326805 6.421489 3.354672 4.322451 6.728594 3.027544 6.403952 5.671696 2.978655 2.106202 1.805814 2.293186 5.999048 6.151659 6.720309 0.983433 0.000000 3.055030 2.970331 2.124228 4.204695 3.812571 3.574647 4.596880 3.688661 6.661919 3.065703 5.907888 5.939972 3.879301 4.762013 6.138459 3.456754 5.927288 5.082366 3.000500 2.115100 3.056765 3.430383 6.220786 6.128687 6.990576 0.967028 1.537661 0.000000 3.803201 4.904186 2.815464 4.385800 3.680924 3.404158 3.629028 3.498022 3.086973 5.444394 3.998711 3.428475 3.641189 3.784371 4.322715 3.168749 2.616425 1.615810 2.783746 3.167987 5.429163 5.064831 4.166567 3.564009 4.993116 4.116769 4.588313 3.769010 0.000000 4.044415 4.942339 3.004198 4.876523 3.859295 3.350909 4.005874 2.520381 3.678897 5.129513 4.611372 4.088926 3.218375 3.452696 5.050600 2.537572 3.171695 2.227426 1.834947 2.334235 4.952941 4.581987 4.081585 3.667457 4.990054 3.528894 4.016436 3.394778 0.977707 0.000000 2.967136 4.078602 1.897096 3.537156 3.145081 3.055744 3.206100 3.856732 3.707374 4.856352 3.785095 3.427829 3.628490 3.955291 3.986206 3.268680 3.119864 2.202799 3.019070 3.105881 4.973987 4.734024 4.582155 4.039317 5.351144 3.674547 4.125433 3.142156 0.970358 1.535136 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9734,1.7141,-.1553;-2.2167,1.7413,.4596;-1.019,.8301,-1.2732;-.4879,2.9481,-.5199;.0241,1.1412,.8509;.0249,.1349,1.019;.9654,1.4873,.7269;-.5932,-3.7092,-1.0236;4.0827,-.4439,-1.3178;-2.7525,.1802,1.6409;2.4224,2.0028,.4357;2.9019,1.3254,-.0878;.0931,-1.3576,1.3988;1.0274,-1.5097,1.665;2.3744,2.8043,-.0968;-.0785,-1.9703,.6507;3.3147,-.2711,-.7643;2.5045,-.5219,-1.3015;-.5244,-2.7595,-.8874;-1.445,-2.3695,-.9872;-2.7775,-.7833,1.7303;-1.8876,-1.0342,2.0187;2.794,-1.4996,1.6955;3.1288,-1.0998,.8683;3.3134,-1.1272,2.4139;-2.7995,-1.4783,-.9447;-2.9593,-1.2962,.0084;-2.577,-.6132,-1.3152;1.1114,-.835,-2.0579;.6299,-1.633,-1.7626;.4517,-.1262,-1.9955; 0.5277052 0.4202274 0.3308878 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= 1.32D-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 -1012.99465916397 -1012.99465916395 0.000000000014 -1012.99465916 2 1.009875661370e+03 -4.605579054719e+03 1.480661305711e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.3957 167.64 0.0151 0.000 61 62 0.67491 61 63 -0.18666 -1012.72287064 2 Singlet-A 7.7044 160.93 0.0535 0.000 59 62 -0.40317 60 62 0.54374 60 63 -0.15221 3 Singlet-A 7.7238 160.52 0.0281 0.000 59 62 0.56163 60 62 0.38284 60 63 -0.13970 4 Singlet-A 7.7968 159.02 0.0363 0.000 56 62 0.12338 58 62 0.65837 58 64 -0.13836 5 Singlet-A 8.0419 154.17 0.0217 0.000 61 62 0.20406 61 63 0.64696 6 Singlet-A 8.0645 153.74 0.0316 0.000 54 62 0.11860 55 62 0.45228 55 63 0.13218 56 62 -0.24403 57 62 0.41872 7 Singlet-A 8.1325 152.46 0.0330 0.000 55 62 -0.20880 56 62 0.41224 57 62 0.44554 57 63 -0.22591 8 Singlet-A 8.1704 151.75 0.0505 0.000 55 62 0.44898 56 62 0.43794 57 62 -0.19718 58 62 -0.13648 9 Singlet-A 8.2413 150.44 0.0652 0.000 54 62 0.65429 54 63 0.11746 56 62 0.11003 10 Singlet-A 8.3416 148.63 0.0522 0.000 60 62 0.23005 60 63 0.59715 61 65 0.21183 61 66 0.13191 11 Singlet-A 8.5237 145.46 0.0043 0.000 60 63 -0.21009 61 63 0.17454 61 64 0.43468 61 65 0.36796 61 66 0.28163 12 Singlet-A 8.5635 144.78 0.0030 0.000 59 63 0.66915 61 64 -0.11384 13 Singlet-A 8.6033 144.11 0.0016 0.000 60 63 0.16568 61 64 0.48094 61 65 -0.44801 61 67 -0.11363 14 Singlet-A 8.7355 141.93 0.0163 0.000 56 62 0.11391 56 63 0.13586 57 62 0.22458 57 63 0.46874 57 66 0.13836 58 63 -0.33519 15 Singlet-A 8.7761 141.27 0.0209 0.000 52 62 0.28880 53 62 -0.16398 55 63 -0.12054 57 62 0.10492 57 63 0.28270 58 63 0.46514 58 64 -0.11218 16 Singlet-A 8.8212 140.55 0.0102 0.000 53 62 -0.11312 56 64 0.12175 56 65 -0.10609 58 62 0.15953 58 63 0.13456 58 64 0.38865 58 65 -0.32592 58 67 0.12967 59 64 0.18101 59 65 -0.11063 60 64 -0.17200 17 Singlet-A 8.8395 140.26 0.0185 0.000 51 62 0.16338 52 62 -0.29860 53 62 0.46549 57 63 0.16977 58 63 0.27960 18 Singlet-A 8.8567 139.99 0.0035 0.000 51 62 0.11813 52 62 0.12597 58 63 -0.10840 58 64 0.11503 60 64 0.39868 60 65 0.29878 60 66 0.26748 61 64 -0.11941 61 66 0.19250 61 67 -0.13957 19 Singlet-A 8.9129 139.11 0.0012 0.000 50 62 0.10991 52 62 0.40297 53 62 0.36383 58 63 -0.11510 59 64 0.18716 60 64 -0.22299 60 65 0.16690 61 66 -0.10378 20 Singlet-A 8.9319 138.81 0.0006 0.000 51 62 -0.21323 52 62 0.12056 53 62 0.17724 60 65 -0.31239 61 64 -0.14668 61 65 -0.23817 61 66 0.43631 PT7209.800S Fri Sep 30 00:44:56 2022 -24.66114 -24.65119 -24.64712 -19.18226 -19.16548 -19.16460 -19.15368 -19.15319 -19.14990 -19.14165 -19.13065 -19.12942 -6.87652 -1.21258 -1.16950 -1.16773 -1.08378 -1.06019 -1.05257 -1.04568 -1.04281 -1.03040 -1.02753 -1.02378 -1.01084 -0.60891 -0.60363 -0.58784 -0.57679 -0.57290 -0.56707 -0.55804 -0.55691 -0.54619 -0.54108 -0.53010 -0.51417 -0.50581 -0.46565 -0.46440 -0.45338 -0.43662 -0.43242 -0.42329 -0.42238 -0.41188 -0.40792 -0.40519 -0.39991 -0.39301 -0.38153 -0.37957 -0.37754 -0.36568 -0.35841 -0.35598 -0.35315 -0.34523 -0.34012 -0.33210 -0.31939 -0.02576 0.00299 0.01455 0.01983 0.03232 0.04250 0.05975 0.06565 0.07797 0.08913 0.09696 0.10191 0.10763 0.11442 0.11882 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1.36377 1.38300 1.39179 1.39502 1.40217 1.41679 1.42012 1.43317 1.44152 1.45017 1.46880 1.47421 1.48112 1.48929 1.49193 1.51714 1.51781 1.53174 1.53711 1.55290 1.55821 1.56188 1.56712 1.58989 1.60135 1.62586 1.64199 1.67009 1.67405 1.67729 1.69006 1.71293 1.71733 1.72133 1.75381 1.76866 1.79162 1.79530 1.81622 1.84819 1.89287 1.95192 1.98965 2.00391 2.00812 2.01865 2.04040 2.07812 2.08959 2.10824 2.13216 2.17018 2.20088 2.21293 2.21882 2.24522 2.26292 2.28709 2.32208 2.33021 2.34008 2.36950 2.37251 2.38859 2.40652 2.42793 2.45892 2.51212 2.52230 2.57054 2.59796 2.62980 2.63613 2.66048 2.66233 2.69088 2.71417 2.74251 2.76239 2.78190 2.80644 2.84020 2.87841 2.91484 3.04385 3.05404 3.07726 3.09401 3.10328 3.10852 3.12220 3.12943 3.13178 3.14364 3.15439 3.16284 3.16598 3.18486 3.18810 3.20436 3.20897 3.24849 3.26301 3.28982 3.29554 3.29850 3.31093 3.33130 3.34348 3.35754 3.44490 3.64452 3.65437 3.66905 3.68759 3.70038 3.71142 3.73288 3.75122 3.77697 3.77827 3.79835 3.80596 3.81580 3.83145 3.83550 3.86599 3.87287 3.88181 3.88613 3.89165 3.89780 3.90851 3.91939 3.93113 3.95938 3.96464 3.99007 4.07922 4.24846 4.26315 4.38464 4.63103 4.65446 4.95000 4.96909 4.98870 4.99362 4.99960 5.01663 5.04191 5.06500 5.08475 5.34796 5.35793 5.37428 5.37837 5.40364 5.43405 5.46715 5.47802 5.52887 5.61905 5.62170 5.63610 5.64793 5.65574 5.66005 5.66971 5.69311 5.77036 6.33025 6.33325 6.36144 6.40822 6.43065 6.43770 6.49331 6.62241 6.63807 14.54999 49.85181 49.85980 49.89170 49.89846 49.90765 49.91875 49.92771 49.94723 49.96228 66.83054 66.84570 66.84679 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.955050 -0.347570 -0.431584 -0.345872 -0.958187 0.514149 0.566198 0.323155 0.309076 0.273048 -0.667963 0.388707 -0.814999 0.449496 0.292155 0.394945 -0.742337 0.389613 -0.785316 0.396612 -0.554977 0.296558 -0.641416 0.368436 0.271447 -0.589656 0.364254 0.273131 -0.561710 0.354303 0.261253 -0.00000 6.8845 -2.3599 -0.3355 7.2855 -76.4667 -81.0672 -83.0601 3.4921 0.0653 1.9004 3.7313 -0.8692 -2.8621 3.4921 0.0653 1.9004 117.1152 -44.6698 14.1245 13.4384 19.5913 -17.9485 24.0989 4.0714 -19.1795 -8.0896 -1813.9310 -1224.2654 -768.6745 -97.9014 -30.4583 108.4737 62.7625 73.3453 -16.8847 -609.1742 -418.2380 -373.4934 -13.7054 -29.7216 -32.6738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-222 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9946592 RMSD=6.883e-09 PG=C01 [X(B1F3H18O9)] 0 0.7601040109 -1.784803297 -0.0030505409 0 -0.1292639733 -2.8135692746 -0.2774286767 0 0.4488587902 -1.2183051883 1.2679904824 0 2.0866231917 -2.1403657798 -0.0747622611 0 0.5490045336 -0.7013077235 -1.0600151121 0 -0.2652860066 -0.0918555008 -0.9789303893 0 1.3823078579 -0.1656745087 -1.2600846094 0 -2.813366673 1.8900880344 2.0061057926 0 2.3805304499 3.5843082786 0.3428615839 0 -2.0080227357 -2.3405208958 -0.8823867549 0 2.6905798909 0.681072635 -1.4716844469 0 2.6288016982 1.5025282396 -0.9385610512 0 -1.4795178013 0.857627685 -0.9978640351 0 -1.1578247104 1.6726458934 -1.4442158099 0 3.4479950642 0.1797141712 -1.1501570306 0 -1.7832565833 1.1386019358 -0.1071865037 0 1.8895253628 2.8437447834 -0.0267705653 0 1.4265948933 2.3883029137 0.7388150585 0 -2.1058852663 1.3540071464 1.6354042215 0 -2.2972801349 0.3948319459 1.8655609006 0 -2.7778637803 -1.7734726365 -0.7311731221 0 -2.5631994394 -0.9340605352 -1.1638955462 0 -0.1648779809 3.0563286975 -1.9149004539 0 0.6059494516 3.1187931918 -1.3165120008 0 0.1640845452 3.1983869559 -2.8072722309 0 -2.4042362896 -1.2212689469 1.9510947421 0 -2.6811760296 -1.5098821424 1.0526813165 0 -1.5016509106 -1.557317076 2.0380092422 0 0.6627538232 1.5236895787 1.870112389 0 -0.3098161106 1.6184699019 1.9022835706 0 0.8033543946 0.5656257337 1.8073393265 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7601,-1.7848,-.0031;-.1293,-2.8136,-.2774;.4489,-1.2183,1.268;2.0866,-2.1404,-.0748;.549,-.7013,-1.06;-.2653,-.0919,-.9789;1.3823,-.1657,-1.2601;-2.8134,1.8901,2.0061;2.3805,3.5843,.3429;-2.008,-2.3405,-.8824;2.6906,.6811,-1.4717;2.6288,1.5025,-.9386;-1.4795,.8576,-.9979;-1.1578,1.6726,-1.4442;3.448,.1797,-1.1502;-1.7833,1.1386,-.1072;1.8895,2.8437,-.0268;1.4266,2.3883,.7388;-2.1059,1.354,1.6354;-2.2973,.3948,1.8656;-2.7779,-1.7735,-.7312;-2.5632,-.9341,-1.1639;-.1649,3.0563,-1.9149;.6059,3.1188,-1.3165;.1641,3.1984,-2.8073;-2.4042,-1.2213,1.9511;-2.6812,-1.5099,1.0527;-1.5017,-1.5573,2.038;.6628,1.5237,1.8701;-.3098,1.6185,1.9023;.8034,.5656,1.8073; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1102.0825068230 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) -0.0350783492 0.000000 1.387306 0.000000 1.425952 2.295085 0.000000 1.375216 2.324744 2.309860 0.000000 1.528300 2.352475 2.386823 2.325055 0.000000 2.206771 2.813953 2.612957 3.247367 1.020331 0.000000 2.142160 3.203406 2.893185 2.408413 1.010606 1.673040 0.000000 5.505563 5.877357 4.566075 6.677160 5.236599 4.396732 5.700688 0.000000 5.618968 6.900483 5.258547 5.747407 4.867140 4.718226 4.198602 5.710808 0.000000 2.957124 2.029651 3.452500 4.178330 3.042525 2.846568 4.045609 5.185559 7.474238 0.000000 3.458926 4.646535 4.017309 3.205725 2.582013 3.094732 1.572683 6.621946 3.437657 5.617309 0.000000 3.895351 5.164564 4.126010 3.782960 3.032689 3.304457 2.107137 6.199876 2.457131 6.022651 0.981237 0.000000 3.603887 3.977424 3.627979 4.749468 2.559110 1.541504 3.050566 3.445136 4.912464 3.243579 4.200642 4.159051 0.000000 4.208249 4.748206 4.277276 5.190463 2.948988 2.031399 3.140955 3.833121 4.400915 4.140531 3.974190 3.824025 0.983347 0.000000 3.521355 4.745333 4.098379 2.896995 3.031249 3.727134 2.097246 7.217480 3.867796 6.015930 0.963544 1.570251 4.976258 4.850659 0.000000 3.876316 4.287695 3.525402 5.072342 3.119710 2.139672 3.612632 2.468170 4.849860 3.571519 4.699617 4.504429 0.982095 1.569718 5.419709 0.000000 4.764411 6.011950 4.500242 4.988237 3.928357 3.763983 3.291647 5.211453 0.962366 6.542138 2.721510 1.782345 4.029657 3.559068 3.284491 4.050100 0.000000 4.290617 5.523850 3.774072 4.648267 3.681256 3.458944 3.243511 4.453259 1.580253 6.065201 3.065714 2.245771 3.715442 3.457891 3.540076 3.546917 1.003919 0.000000 4.555278 4.993461 3.643968 5.719479 4.305583 3.508998 4.781295 0.961942 5.174247 4.471955 5.754383 5.391161 2.751878 3.237964 6.323283 1.785248 4.576620 3.788411 0.000000 4.194057 4.425668 3.240460 5.423162 4.226329 3.529447 4.860370 1.588046 5.862873 3.888064 6.008152 5.775498 3.013655 3.726364 6.492227 2.170057 5.206480 4.371582 1.004799 0.000000 3.612133 2.881452 3.836223 4.922268 3.510802 3.033524 4.491302 4.573361 7.514546 0.968021 6.039621 6.325126 2.946102 3.874105 6.538486 3.139870 6.602984 6.095795 3.979117 3.416948 0.000000 3.621556 3.200378 3.881670 4.925671 3.122624 2.454369 4.020783 4.252918 6.864870 1.538050 5.505051 5.739740 2.100495 2.974656 6.113521 2.453747 5.949086 5.529635 3.644238 3.318776 0.968474 0.000000 5.286523 6.094119 5.364696 5.954914 3.919220 3.285907 3.633713 4.873284 3.443161 5.795624 3.740578 3.342481 2.720941 1.766937 4.681089 3.092678 2.798357 3.165636 4.389769 5.091423 5.617463 4.715841 0.000000 5.078799 6.067385 5.051213 5.602954 3.829126 3.343842 3.375447 4.923538 2.473735 6.068396 3.211268 2.616695 3.092504 2.284414 4.091831 3.330455 1.840286 2.330546 4.379763 5.096498 5.977213 5.147079 0.977827 0.000000 5.749007 6.529148 6.016314 6.298019 4.290535 3.788521 3.898047 5.809085 3.871035 6.253218 3.808391 3.527442 3.384456 2.435827 4.758412 3.914756 3.291520 3.850312 5.319011 5.979432 6.138781 5.216885 0.961626 1.556903 0.000000 3.761556 3.560511 2.933733 5.011652 4.249562 3.799438 5.075812 3.138623 6.969504 3.072186 6.425844 6.410979 3.724684 4.632107 6.769721 3.192355 6.234796 5.401287 2.611651 1.621893 2.763890 3.132239 6.185344 6.210846 6.983673 0.000000 3.610064 3.159280 3.150951 4.939691 3.943519 3.460458 4.864944 3.533594 7.216335 2.210788 6.326805 6.421489 3.354672 4.322451 6.728594 3.027544 6.403952 5.671696 2.978655 2.106202 1.805814 2.293186 5.999048 6.151659 6.720309 0.983433 0.000000 3.055030 2.970331 2.124228 4.204695 3.812571 3.574647 4.596880 3.688661 6.661919 3.065703 5.907888 5.939972 3.879301 4.762013 6.138459 3.456754 5.927288 5.082366 3.000500 2.115100 3.056765 3.430383 6.220786 6.128687 6.990576 0.967028 1.537661 0.000000 3.803201 4.904186 2.815464 4.385800 3.680924 3.404158 3.629028 3.498022 3.086973 5.444394 3.998711 3.428475 3.641189 3.784371 4.322715 3.168749 2.616425 1.615810 2.783746 3.167987 5.429163 5.064831 4.166567 3.564009 4.993116 4.116769 4.588313 3.769010 0.000000 4.044415 4.942339 3.004198 4.876523 3.859295 3.350909 4.005874 2.520381 3.678897 5.129513 4.611372 4.088926 3.218375 3.452696 5.050600 2.537572 3.171695 2.227426 1.834947 2.334235 4.952941 4.581987 4.081585 3.667457 4.990054 3.528894 4.016436 3.394778 0.977707 0.000000 2.967136 4.078602 1.897096 3.537156 3.145081 3.055744 3.206100 3.856732 3.707374 4.856352 3.785095 3.427829 3.628490 3.955291 3.986206 3.268680 3.119864 2.202799 3.019070 3.105881 4.973987 4.734024 4.582155 4.039317 5.351144 3.674547 4.125433 3.142156 0.970358 1.535136 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9734,1.7141,-.1553;-2.2167,1.7413,.4596;-1.019,.8301,-1.2732;-.4879,2.9481,-.5199;.0241,1.1412,.8509;.0249,.1349,1.019;.9654,1.4873,.7269;-.5932,-3.7092,-1.0236;4.0827,-.4439,-1.3178;-2.7525,.1802,1.6409;2.4224,2.0028,.4357;2.9019,1.3254,-.0878;.0931,-1.3576,1.3988;1.0274,-1.5097,1.665;2.3744,2.8043,-.0968;-.0785,-1.9703,.6507;3.3147,-.2711,-.7643;2.5045,-.5219,-1.3015;-.5244,-2.7595,-.8874;-1.445,-2.3695,-.9872;-2.7775,-.7833,1.7303;-1.8876,-1.0342,2.0187;2.794,-1.4996,1.6955;3.1288,-1.0998,.8683;3.3134,-1.1272,2.4139;-2.7995,-1.4783,-.9447;-2.9593,-1.2962,.0084;-2.577,-.6132,-1.3152;1.1114,-.835,-2.0579;.6299,-1.633,-1.7626;.4517,-.1262,-1.9955; 0.5277052 0.4202274 0.3308878 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= 3.29D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00197874554 -1013.04469921533 -0.042720469790 -1013.04491683699 -0.000217621655 -1013.04521774919 -0.000300912197 -1013.04523776821 -0.000020019022 -1013.04523904987 -0.000001281664 -1013.04523915109 -0.000000101218 -1013.04523916478 -0.000000013692 -1013.04523916503 -0.000000000246 -1013.04523916510 -0.000000000071 -1013.04523917 10 1.009732740299e+03 -4.605865315433e+03 1.481039907495e+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. PT3248.500S Fri Sep 30 00:51:42 2022 -24.65718 -24.64798 -24.64386 -19.17778 -19.16311 -19.16246 -19.15203 -19.15183 -19.14771 -19.13990 -19.12991 -19.12848 -6.86424 -1.20704 -1.16472 -1.16289 -1.07909 -1.05697 -1.04968 -1.04284 -1.03998 -1.02755 -1.02484 -1.02126 -1.00847 -0.60397 -0.59824 -0.58452 -0.57384 -0.56969 -0.56453 -0.55498 -0.55363 -0.54322 -0.53844 -0.52668 -0.50988 -0.50150 -0.46365 -0.46272 -0.45109 -0.43439 -0.42992 -0.42153 -0.42083 -0.41010 -0.40615 -0.40399 -0.39790 -0.39133 -0.37996 -0.37792 -0.37547 -0.36369 -0.35688 -0.35451 -0.35178 -0.34434 -0.33890 -0.33148 -0.31929 -0.02522 0.00288 0.01464 0.01919 0.03171 0.04213 0.05911 0.06524 0.07688 0.08839 0.09622 0.10112 0.10752 0.11455 0.11807 0.12062 0.12799 0.13793 0.13860 0.14689 0.15252 0.16070 0.16440 0.16870 0.17083 0.17659 0.18342 0.18936 0.19228 0.19844 0.20169 0.20346 0.20977 0.21720 0.22400 0.22571 0.23351 0.23568 0.23998 0.24646 0.25046 0.25089 0.25297 0.25590 0.26074 0.26507 0.27221 0.27518 0.27900 0.28437 0.29186 0.29544 0.29970 0.30839 0.31515 0.31943 0.32692 0.33742 0.34232 0.35582 0.36211 0.38044 0.38246 0.38907 0.39497 0.39819 0.41540 0.42424 0.43200 0.43494 0.44649 0.45599 0.46261 0.46883 0.48205 0.49068 0.49517 0.50091 0.50184 0.51096 0.51835 0.52620 0.53020 0.53207 0.53912 0.54779 0.55315 0.56459 0.56875 0.57831 0.58942 0.59349 0.59543 0.60661 0.61851 0.62549 0.63430 0.64177 0.64364 0.65441 0.66262 0.67060 0.67178 0.68398 0.68964 0.70134 0.71417 0.72591 0.73913 0.75411 0.76027 0.77007 0.77739 0.78333 0.79132 0.80412 0.81329 0.82548 0.82809 0.83430 0.84280 0.84997 0.85597 0.86961 0.87924 0.88353 0.89319 0.89707 0.90517 0.91061 0.91829 0.92288 0.93018 0.93251 0.94165 0.95130 0.96307 0.97171 0.97443 0.98218 0.99058 0.99907 1.00601 1.00907 1.01395 1.02419 1.02718 1.03660 1.04133 1.04801 1.04989 1.05618 1.06125 1.07950 1.08101 1.08234 1.09155 1.09598 1.10761 1.11565 1.12057 1.12703 1.13948 1.14216 1.14820 1.16080 1.16295 1.17966 1.18297 1.18955 1.19905 1.21273 1.21359 1.22737 1.23097 1.24513 1.24871 1.26230 1.26364 1.27184 1.27896 1.28503 1.29995 1.30401 1.31679 1.32181 1.32469 1.33262 1.33575 1.34633 1.35093 1.36144 1.36666 1.38157 1.38837 1.39226 1.39591 1.40200 1.41486 1.41987 1.42940 1.44334 1.44927 1.45370 1.45861 1.47698 1.48643 1.49229 1.50884 1.51380 1.51853 1.52333 1.53160 1.54268 1.54636 1.55572 1.55696 1.57322 1.57634 1.58925 1.60466 1.61102 1.62992 1.64055 1.64217 1.66553 1.68142 1.69606 1.70325 1.70877 1.71692 1.73110 1.74371 1.75483 1.76737 1.78228 1.79634 1.83960 1.84691 1.85415 1.88170 1.90101 1.92220 1.94284 1.95682 1.98208 1.99120 1.99672 2.00811 2.05576 2.06204 2.09302 2.09748 2.12035 2.12845 2.14686 2.16010 2.19282 2.20240 2.22288 2.23403 2.25593 2.26455 2.28473 2.31159 2.32692 2.36470 2.38399 2.52213 2.56662 2.58515 2.62576 2.67795 2.68975 2.69980 2.70653 2.72458 2.74085 2.74992 2.76301 2.77597 2.78918 2.81525 2.83420 2.84587 2.86826 2.88590 2.90435 2.94429 3.00286 3.02781 3.04748 3.06641 3.08265 3.12400 3.15979 3.16600 3.17425 3.19264 3.20962 3.23760 3.24506 3.26194 3.26754 3.28523 3.29597 3.30661 3.31615 3.32405 3.33574 3.34292 3.35464 3.37079 3.38714 3.39030 3.39845 3.40482 3.41332 3.41849 3.41993 3.43374 3.43805 3.44842 3.45316 3.46216 3.46505 3.47532 3.49723 3.49865 3.50851 3.52690 3.53602 3.54870 3.56622 3.58426 3.60322 3.61653 3.63268 3.65090 3.69870 3.74450 3.80057 3.80711 3.81321 3.82261 3.83755 3.90934 3.92363 3.97686 3.99155 3.99960 4.01365 4.04125 4.06380 4.09540 4.11724 4.13023 4.14845 4.15540 4.16955 4.17427 4.18064 4.19037 4.21494 4.23599 4.24902 4.26552 4.27778 4.29940 4.31618 4.33314 4.34234 4.34603 4.35510 4.37596 4.39383 4.44523 4.61156 4.61874 4.61969 4.62578 4.63174 4.63843 4.65627 4.67501 4.68313 4.69034 4.70458 4.71086 4.73699 4.74201 4.76675 4.77506 4.78641 4.79722 4.80353 4.80876 4.82536 4.82960 4.85073 4.86427 4.87617 4.88486 4.89256 4.90149 4.94232 4.96176 4.97688 4.99041 5.03157 5.03956 5.05134 5.07976 5.08542 5.08943 5.10702 5.12213 5.13013 5.13464 5.14454 5.15978 5.17011 5.18068 5.18830 5.20746 5.22504 5.23046 5.23936 5.24780 5.25472 5.27121 5.27152 5.28557 5.29193 5.30028 5.30820 5.31199 5.33163 5.33496 5.33810 5.34752 5.36642 5.37352 5.38395 5.39448 5.39954 5.41096 5.43346 5.43521 5.44709 5.45934 5.46382 5.47040 5.47913 5.49424 5.51867 5.52454 5.53275 5.54736 5.55913 5.57159 5.58287 5.58741 5.59144 5.60231 5.60765 5.62126 5.62484 5.65477 5.66410 5.68506 5.69655 5.71782 5.73524 5.75062 5.75536 5.75984 5.76664 5.78609 5.79183 5.80568 5.83813 5.85878 5.87319 5.90266 5.96054 6.08965 6.41876 6.45542 6.51239 6.52313 6.56526 6.60145 6.64643 6.64830 6.65205 6.66529 6.67806 6.71405 6.74104 6.74839 6.77272 6.78985 6.87193 6.87397 6.89071 6.90482 6.92674 6.93912 6.96402 6.97256 6.98195 6.99226 7.00564 7.01371 7.02371 7.02749 7.02806 7.05834 7.07083 7.08295 7.09133 7.10033 7.13972 7.15930 7.17699 7.23867 7.33048 7.36773 7.45537 7.46233 7.48957 7.64893 8.00119 8.03471 14.33754 14.34746 14.34838 14.37806 14.38151 14.38819 14.39337 14.39438 14.39943 14.40461 14.40728 14.40989 14.41739 14.42630 14.43261 14.43720 14.44142 14.44641 14.44977 14.45696 14.46370 14.46658 14.47342 14.48197 14.50502 14.52079 14.60803 14.63852 14.64779 14.65151 14.65728 14.67497 14.68218 14.68618 14.70190 14.79127 14.94141 15.00492 15.01516 15.01843 15.04925 15.05887 15.07615 15.07801 15.09258 16.02327 19.34538 19.34949 19.36592 19.37947 19.38665 19.39389 19.41197 19.41755 19.45725 19.47081 19.49362 19.56510 19.58937 19.60738 19.63590 49.97741 49.99024 50.02538 50.03276 50.03660 50.05231 50.05930 50.07901 50.09939 66.98954 67.07996 67.08866 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.123570 -0.374246 -0.446796 -0.364702 -1.127666 0.647189 0.599440 0.271949 0.270243 0.263184 -0.681984 0.400013 -0.826004 0.428856 0.255357 0.398179 -0.763331 0.489139 -0.770362 0.479195 -0.513606 0.252108 -0.620333 0.380893 0.230319 -0.632790 0.370365 0.261359 -0.623626 0.350170 0.273917 -0.00000 6.6306 -2.4523 -0.2681 7.0747 -75.6092 -80.2658 -82.2265 3.5592 0.1589 1.8528 3.7580 -0.8986 -2.8594 3.5592 0.1589 1.8528 111.2777 -44.0903 13.6216 12.8033 17.7139 -17.0689 23.4999 3.5042 -18.1242 -7.4803 -1803.1162 -1219.6923 -764.1069 -90.8599 -31.6163 104.7371 61.2626 72.0623 -17.3947 -602.2716 -413.9352 -369.9793 -13.1639 -27.1814 -31.3330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-222 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0452392 RMSD=3.000e-09 Dipole=0.7798959,2.6525484,-0.320973 Quadrupole=1.7589294,-1.002797,-0.7561324,2.3607958,-2.7160569,-0.1170708 PG=C01 [X(B1F3H18O9)] 0 0.7601040109 -1.784803297 -0.0030505409 0 -0.1292639733 -2.8135692746 -0.2774286767 0 0.4488587902 -1.2183051883 1.2679904824 0 2.0866231917 -2.1403657798 -0.0747622611 0 0.5490045336 -0.7013077235 -1.0600151121 0 -0.2652860066 -0.0918555008 -0.9789303893 0 1.3823078579 -0.1656745087 -1.2600846094 0 -2.813366673 1.8900880344 2.0061057926 0 2.3805304499 3.5843082786 0.3428615839 0 -2.0080227357 -2.3405208958 -0.8823867549 0 2.6905798909 0.681072635 -1.4716844469 0 2.6288016982 1.5025282396 -0.9385610512 0 -1.4795178013 0.857627685 -0.9978640351 0 -1.1578247104 1.6726458934 -1.4442158099 0 3.4479950642 0.1797141712 -1.1501570306 0 -1.7832565833 1.1386019358 -0.1071865037 0 1.8895253628 2.8437447834 -0.0267705653 0 1.4265948933 2.3883029137 0.7388150585 0 -2.1058852663 1.3540071464 1.6354042215 0 -2.2972801349 0.3948319459 1.8655609006 0 -2.7778637803 -1.7734726365 -0.7311731221 0 -2.5631994394 -0.9340605352 -1.1638955462 0 -0.1648779809 3.0563286975 -1.9149004539 0 0.6059494516 3.1187931918 -1.3165120008 0 0.1640845452 3.1983869559 -2.8072722309 0 -2.4042362896 -1.2212689469 1.9510947421 0 -2.6811760296 -1.5098821424 1.0526813165 0 -1.5016509106 -1.557317076 2.0380092422 0 0.6627538232 1.5236895787 1.870112389 0 -0.3098161106 1.6184699019 1.9022835706 0 0.8033543946 0.5656257337 1.8073393265