Gaussian 16 GINC-CIBELES2-073 LAMSABHI Optimization 9Agua-BF3 CONF5 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:.5961,-1.628,.1581;.6837,-.7233,1.2465;1.8489,-1.6771,-.4594;.2132,-2.8633,.6517;-.4164,-1.1725,-.8174;-.1409,-.5103,-1.5419;-1.4238,-.9474,-.419;.1691,3.0192,-.8117;1.239,2.6966,.9336;3.7374,.7564,-1.5939;-2.5821,-.6637,.1294;-2.6642,-1.2412,.9187;.2401,.5788,-2.5491;-.1746,1.4134,-2.2497;-2.564,.2865,.4312;1.1913,.7181,-2.4404;1.5341,3.0226,.0674;2.1092,2.3308,-.295;-.6725,2.8594,-1.3252;-.8711,3.6696,-1.7986;2.8418,.8044,-1.2548;2.6465,-.0674,-.8765;-2.3668,-2.5067,2.1394;-2.8848,-3.2877,1.9345;-1.4566,-2.7468,1.9279;-2.2934,1.871,.7941;-1.8978,2.2843,.008;-1.6007,1.9351,1.4663;.2411,1.7481,2.2263;.4202,1.7723,3.1682;.3918,.8313,1.9409; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212010/Gau-15939.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212010/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF5/o #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 CONF5 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 R33 1 1 1 1 2 3 5 5 6 7 8 8 9 9 10 11 11 12 13 13 14 15 17 18 19 19 21 23 23 26 26 29 29 2 3 4 5 31 22 6 7 13 11 17 19 17 29 21 12 15 23 14 16 19 26 18 21 20 27 22 24 25 27 28 30 31 1.418 1.3976 1.3842 1.4779 1.7274 1.8442 1.0195 1.1064 1.5316 1.3126 1.6236 0.9987 0.9714 1.8886 0.9588 0.9815 0.9971 1.7833 0.9789 0.9675 1.7871 1.6479 0.9699 1.9462 0.9591 1.8999 0.9702 0.9593 0.9648 0.9723 0.9674 0.9591 0.972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 6 17 7 7 12 11 6 6 14 8 8 9 8 8 8 14 14 20 10 10 18 3 12 12 24 15 15 27 19 9 9 30 1 1 1 1 1 1 2 3 5 5 5 9 11 11 11 12 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 22 23 23 23 26 26 26 27 29 29 29 3 4 5 4 5 5 31 22 6 7 7 29 12 15 15 23 14 16 16 9 18 18 14 20 27 20 27 27 18 22 22 21 24 25 25 27 28 28 26 30 31 31 107.8271 108.2257 110.6289 111.9734 109.4675 108.7176 150.7204 117.1899 118.9593 116.6655 111.7027 159.9569 106.4183 108.4437 108.5974 162.578 107.4414 105.8511 105.0294 103.0972 107.1421 105.9039 99.2421 107.0487 103.3622 119.0674 107.3195 117.9404 124.4123 106.3233 115.8907 163.6449 109.9652 100.5929 105.0733 107.3046 109.5355 104.0149 163.4335 124.1192 101.0018 106.4538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 13 11 17 2 5 5 17 13 11 17 2 6 7 8 14 15 18 31 6 7 8 14 15 18 31 13 11 19 19 26 21 29 13 11 19 19 26 21 29 9 8 1 2 2 2 8 9 8 1 2 2 2 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.9105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.0188 170.8168 166.7241 173.4115 174.5447 173.3241 182.6016 183.6759 179.7645 173.0477 172.9126 165.7933 180.9504 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 12 12 6 6 6 16 16 16 9 9 9 18 18 18 29 29 17 17 7 15 11 11 8 8 9 9 8 14 20 10 18 12 15 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 9 9 9 9 11 11 12 12 17 17 17 17 19 19 19 21 21 23 26 26 2 2 2 3 3 3 5 5 5 5 5 5 29 29 22 11 11 11 11 13 13 13 13 26 26 26 26 19 19 19 19 19 19 19 19 19 19 19 19 17 17 29 29 12 12 23 23 21 21 21 21 27 27 27 22 22 24 27 27 31 31 31 22 22 22 6 7 6 7 6 7 9 30 21 12 15 12 15 14 16 14 16 27 28 27 28 8 20 27 8 20 27 14 20 27 14 20 27 8 18 30 31 23 23 24 25 10 22 10 22 26 26 26 3 3 25 19 19 101.6058 -137.082 -18.0723 -49.5016 -168.4503 70.9093 86.0657 -52.5975 -32.6212 -171.2844 -155.2228 66.114 -57.2937 172.1364 -62.0969 -28.7959 86.9772 -169.1539 -53.3809 -105.2008 5.912 32.9191 144.032 45.8059 -64.6755 159.4371 48.9557 88.0943 -157.9091 -17.2635 -20.4598 93.5368 -125.8176 -105.2313 130.2505 3.5565 4.8181 -119.7001 113.6059 30.5198 -81.8726 178.0075 59.3049 -8.2125 -124.773 -95.4282 15.0237 131.2878 -89.0495 -122.5559 17.1068 -35.3265 68.9729 -153.1718 -129.1498 88.0311 107.4812 -80.9841 35.0404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1096.6984708027 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= 1.70D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 41 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00118 0.00158 0.00315 0.00353 0.00548 0.00602 0.00654 0.00734 0.01018 0.01149 0.01214 0.01495 0.01705 0.01803 0.02076 0.02189 0.02393 0.02498 0.02556 0.02967 0.03404 0.03642 0.04022 0.04117 0.04199 0.04337 0.04703 0.04832 0.05026 0.05159 0.05387 0.05534 0.05709 0.06141 0.06201 0.06607 0.06973 0.07343 0.07575 0.07745 0.07864 0.08138 0.08324 0.09162 0.09671 0.10245 0.10443 0.10580 0.10643 0.11062 0.11936 0.12254 0.12639 0.13021 0.13553 0.14751 0.15081 0.16489 0.16805 0.18007 0.19252 0.24937 0.30581 0.30925 0.34693 0.41119 0.41959 0.44263 0.46605 0.47554 0.48211 0.50077 0.50515 0.50986 0.52014 0.52557 0.52982 0.53093 0.54238 0.54320 0.54756 0.55640 0.55721 0.55796 0.56837 0.91945 -1.03467888e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.69357 2.65110 2.63292 2.80983 3.30088 3.41631 1.92167 2.02092 2.95107 2.64807 3.15794 1.88233 1.83924 3.60164 1.81854 1.84957 1.87231 3.44608 1.84922 1.83758 3.46282 3.23508 1.83938 3.62456 1.81799 3.60584 1.84370 1.81718 1.83570 1.84079 1.83640 1.81827 1.84144 1.88761 1.90370 1.91693 1.96516 1.89245 1.89778 2.79636 2.00880 2.00257 1.99937 1.92059 2.80240 1.86404 1.88983 1.88926 2.74712 1.95783 1.86871 1.83712 1.86572 1.92463 1.85417 1.68959 1.87662 1.75743 2.15612 1.78421 2.11488 2.12873 1.86154 2.03123 2.78362 2.15872 1.78608 1.85517 1.96491 1.91447 1.82361 2.84103 2.22321 1.71474 1.86682 3.07226 3.11878 2.91527 2.87888 2.98849 3.13621 2.78081 3.13366 3.19464 3.12313 2.98996 3.02186 2.87989 3.19114 2.51312 -1.62742 0.45086 -0.65945 -2.76420 1.41838 1.28015 -0.96627 -0.77911 -3.02553 -2.92114 1.11563 -1.50241 2.48640 -0.98027 -0.53942 1.47867 -2.80774 -0.78964 -1.82307 0.16768 0.43352 2.42427 0.79519 -1.18500 2.77059 0.79039 1.54288 -2.75744 -0.22270 -0.38858 1.59429 -2.15416 -1.83920 2.20337 -0.05162 0.12538 -2.11523 1.91297 0.58683 -1.46833 -3.07387 1.13593 0.05641 -1.97503 -2.15828 -0.07436 2.17019 -1.69619 -2.14609 0.27072 -0.53105 1.20483 -2.59380 -2.45425 1.38667 2.05139 -1.47642 0.59999 0.00001 0.00007 -0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00007 0.00001 0.00016 0.00002 0.00004 -0.00011 -0.00005 0.00026 -0.00003 -0.00000 0.00003 0.00001 -0.00002 0.00003 0.00022 0.00000 0.00001 -0.00016 -0.00010 0.00001 -0.00012 0.00001 -0.00007 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00004 -0.00002 -0.00025 -0.00002 0.00002 0.00009 -0.00009 -0.00006 -0.00012 -0.00003 0.00001 0.00001 0.00020 -0.00004 0.00000 -0.00005 0.00020 0.00000 0.00006 -0.00000 0.00001 -0.00008 0.00004 -0.00001 0.00011 -0.00002 0.00004 0.00004 0.00011 0.00007 0.00000 -0.00002 -0.00015 -0.00002 -0.00008 0.00002 0.00006 -0.00002 0.00003 -0.00004 -0.00019 -0.00011 0.00016 -0.00009 -0.00008 0.00004 -0.00005 0.00016 0.00008 0.00006 -0.00008 0.00008 -0.00017 -0.00013 -0.00014 -0.00006 -0.00009 -0.00006 -0.00005 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00009 -0.00012 0.00006 0.00006 0.00000 0.00004 -0.00002 -0.00009 -0.00000 -0.00002 0.00007 0.00014 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0.00010 0.00005 0.00008 -0.00016 -0.00017 0.00015 -0.00014 -0.00013 -0.00005 0.00009 0.00006 0.00005 -0.00001 0.00001 0.00005 0.00007 0.00007 0.00009 -0.00000 -0.00004 0.00008 -0.00011 -0.00002 -0.00006 0.00003 0.00003 -0.00008 -0.00010 -0.00020 -0.00018 0.00003 -0.00012 0.00009 0.00022 0.00012 0.00017 0.00023 0.00013 0.00018 0.00000 0.00021 0.00020 -0.00008 0.00013 0.00012 -0.00007 0.00001 -0.00011 -0.00020 0.00040 0.00022 -0.00043 -0.00031 0.00002 0.00017 -0.00017 -0.00002 0.00020 0.00022 0.00023 0.00001 -0.00002 0.00013 -0.00019 -0.00043 -0.00000 0.00015 -0.00012 0.00013 -0.00003 0.00022 0.00003 -0.00001 -0.00016 0.00005 0.00038 -0.00003 -0.00000 0.00005 0.00002 -0.00002 0.00001 0.00017 0.00003 0.00002 -0.00050 -0.00003 0.00001 -0.00007 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00004 0.00002 0.00002 -0.00001 0.00005 0.00002 0.00002 -0.00010 0.00002 -0.00031 -0.00003 0.00003 -0.00002 -0.00004 -0.00014 -0.00017 0.00012 0.00006 0.00018 0.00001 -0.00005 0.00001 -0.00014 0.00019 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3.60580 1.84372 1.81719 1.83571 1.84081 1.83644 1.81829 1.84145 1.88760 1.90375 1.91695 1.96518 1.89235 1.89780 2.79605 2.00877 2.00261 1.99935 1.92055 2.80225 1.86387 1.88994 1.88933 2.74729 1.95784 1.86866 1.83713 1.86558 1.92482 1.85413 1.68963 1.87658 1.75748 2.15590 1.78445 2.11486 2.12874 1.86149 2.03147 2.78360 2.15895 1.78617 1.85520 1.96473 1.91421 1.82354 2.84088 2.22322 1.71492 1.86679 3.07221 3.11876 2.91516 2.87897 2.98870 3.13598 2.78083 3.13362 3.19468 3.12333 2.99011 3.02176 2.87964 3.19136 2.51280 -1.62768 0.45067 -0.65942 -2.76424 1.41836 1.28009 -0.96628 -0.77911 -3.02547 -2.92111 1.11571 -1.50250 2.48623 -0.98013 -0.53948 1.47866 -2.80777 -0.78963 -1.82313 0.16760 0.43341 2.42414 0.79515 -1.18476 2.77051 0.79060 1.54307 -2.75731 -0.22258 -0.38837 1.59443 -2.15403 -1.83916 2.20373 -0.05135 0.12538 -2.11491 1.91319 0.58654 -1.46874 -3.07344 1.13623 0.05670 -1.97482 -2.15890 -0.07473 2.17002 -1.69602 -2.14645 0.27070 -0.53113 1.20485 -2.59385 -2.45414 1.38657 2.05169 -1.47638 0.59958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.000770 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.151360e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 5 5 6 7 8 8 9 9 10 11 11 12 13 13 14 15 17 18 19 19 21 23 23 26 26 29 29 2 3 4 5 31 22 6 7 13 11 17 19 17 29 21 12 15 23 14 16 19 26 18 21 20 27 22 24 25 27 28 30 31 1.4254 1.4029 1.3933 1.4869 1.7467 1.8078 1.0169 1.0694 1.5616 1.4013 1.6711 0.9961 0.9733 1.9059 0.9623 0.9788 0.9908 1.8236 0.9786 0.9724 1.8324 1.7119 0.9734 1.918 0.962 1.9081 0.9756 0.9616 0.9714 0.9741 0.9718 0.9622 0.9744 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 6 17 7 7 12 11 6 6 14 8 8 9 8 8 8 14 14 20 10 10 18 3 12 12 24 15 15 27 19 9 9 30 1 1 1 1 1 1 2 3 5 5 5 9 11 11 11 12 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 22 23 23 23 26 26 26 27 29 29 29 3 4 5 4 5 5 31 22 6 7 7 29 12 15 15 23 14 16 16 9 18 18 14 20 27 20 27 27 18 22 22 21 24 25 25 27 28 28 26 30 31 31 108.1523 109.0738 109.8321 112.5953 108.4293 108.7348 160.2196 115.0959 114.739 114.5557 110.0416 160.5655 106.8014 108.279 108.2468 157.3982 112.1752 107.0693 105.2592 106.898 110.2734 106.236 96.8063 107.5225 100.6934 123.5366 102.2277 121.1734 121.967 106.6584 116.3811 159.4898 123.6857 102.3346 106.2936 112.5811 109.6912 104.4852 162.7789 127.3805 98.2475 106.9608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 13 11 17 2 5 5 17 13 11 17 6 7 8 14 15 18 31 6 7 8 14 15 18 13 11 19 19 26 21 29 13 11 19 19 26 21 9 8 1 2 2 2 8 9 8 1 2 2 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.0275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6929 167.0329 164.9479 171.2279 179.6915 159.3284 179.5453 183.0392 178.9421 171.312 173.1397 165.0054 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 12 12 6 6 6 16 16 16 9 9 9 18 18 18 29 29 17 17 7 15 11 11 8 8 9 9 8 14 20 10 18 12 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 9 9 9 9 11 11 12 12 17 17 17 17 19 19 19 21 21 23 26 2 2 2 3 3 3 5 5 5 5 5 5 29 29 22 11 11 11 11 13 13 13 13 26 26 26 26 19 19 19 19 19 19 19 19 19 19 19 19 17 17 29 29 12 12 23 23 21 21 21 21 27 27 27 22 22 24 27 31 31 31 22 22 22 6 7 6 7 6 7 9 30 21 12 15 12 15 14 16 14 16 27 28 27 28 8 20 27 8 20 27 14 20 27 14 20 27 8 18 30 31 23 23 24 25 10 22 10 22 26 26 26 3 3 25 19 143.9909 -93.244 25.8324 -37.7839 -158.3769 81.2669 73.3469 -55.3632 -44.6399 -173.35 -167.3687 63.9211 -86.0817 142.4602 -56.1656 -30.9067 84.7217 -160.8717 -45.2433 -104.4542 9.6074 24.839 138.9006 45.5612 -67.8957 158.7431 45.2863 88.4002 -157.9897 -12.76 -22.264 91.346 -123.4242 -105.3786 126.2436 -2.9576 7.1839 -121.1939 109.6049 33.6226 -84.1292 -176.1197 65.0841 3.2319 -113.1611 -123.6601 -4.2607 124.3428 -97.1844 -122.962 15.5109 -30.4269 69.0314 -148.614 -140.6181 79.4503 117.5358 -84.5928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0337346921 0 0 0 0 0 0 0 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:.5961,-1.628,.1581;.6837,-.7233,1.2465;1.8489,-1.6771,-.4594;.2132,-2.8633,.6517;-.4164,-1.1725,-.8174;-.1409,-.5103,-1.5419;-1.4238,-.9474,-.419;.1691,3.0192,-.8117;1.239,2.6966,.9336;3.7374,.7564,-1.5939;-2.5821,-.6637,.1294;-2.6642,-1.2412,.9187;.2401,.5788,-2.5491;-.1746,1.4133,-2.2497;-2.564,.2865,.4312;1.1913,.7181,-2.4404;1.5341,3.0226,.0674;2.1092,2.3308,-.295;-.6725,2.8594,-1.3252;-.8711,3.6696,-1.7986;2.8418,.8043,-1.2548;2.6464,-.0674,-.8765;-2.3667,-2.5067,2.1394;-2.8848,-3.2878,1.9345;-1.4566,-2.7468,1.9279;-2.2935,1.871,.7941;-1.8978,2.2842,.008;-1.6007,1.9351,1.4663;.2411,1.7481,2.2263;.4201,1.7723,3.1682;.3918,.8313,1.9409; 0.000000 1.418048 0.000000 1.397602 2.275441 0.000000 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4.102485 3.763766 0.000000 3.551189 3.991086 3.177064 4.831581 2.965347 2.022655 3.701179 2.998719 3.911591 2.683400 4.769903 5.476091 0.967460 1.544439 4.747025 0.000000 4.745141 4.018116 4.739566 6.060516 4.710229 4.228159 4.974631 1.623593 0.971424 3.570626 5.525960 6.044090 3.806945 3.298190 4.940982 3.423018 0.000000 4.262318 3.706214 4.019708 5.609805 4.350293 3.832794 4.821265 2.122473 1.549392 2.610843 5.581771 6.084277 3.412390 3.142980 5.152259 2.836579 0.969852 0.000000 4.893546 4.613997 5.261838 6.118997 4.071866 3.418329 3.984714 0.998728 2.963454 4.893009 4.263255 5.081113 2.744511 1.787114 3.644534 3.050012 2.614378 3.013087 0.000000 5.834919 5.566676 6.146446 7.061050 4.961419 4.250997 4.850353 1.574516 3.586607 5.455841 5.042107 5.892005 3.369174 2.404012 4.391277 3.657388 3.112169 3.596599 0.959140 0.000000 3.599426 3.639714 2.788537 4.898537 3.836013 3.272217 4.686398 3.499261 3.307373 0.958833 5.787034 6.262933 2.914594 3.234046 5.686211 2.034021 2.894580 1.946248 4.071648 4.721302 0.000000 2.776671 2.964727 1.844208 4.009111 3.256660 2.899757 4.189344 3.958313 3.591263 1.543856 5.357725 5.727441 3.000971 3.469375 5.383673 2.276071 3.417025 2.525490 4.447815 5.214269 0.970172 0.000000 3.670970 3.644621 5.021340 2.999421 3.785055 4.742589 3.141021 6.758337 6.444417 7.864219 2.735512 1.783252 6.188549 6.279863 3.280127 6.635804 7.076988 7.025868 6.608318 7.476120 7.043621 6.338612 0.000000 4.245765 4.447905 5.543699 3.379813 4.259088 5.227628 3.626343 7.526269 7.336218 8.523935 3.199253 2.295337 6.694567 6.852190 3.890773 7.197270 7.926743 7.840859 7.301204 8.148361 7.727228 6.990456 0.959335 0.000000 2.932076 3.023169 4.215399 2.104851 3.331172 4.332680 2.957440 6.587406 6.155108 7.186952 2.973241 2.177901 5.829341 6.033400 3.559102 6.172391 6.759534 6.590759 6.528914 7.443075 6.419941 5.646077 0.964752 1.527234 0.000000 4.582225 3.974719 5.596333 5.358797 3.922106 3.970009 3.189237 3.156120 3.630312 6.581435 2.636238 3.136683 4.389269 3.736777 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4.117197 3.666396 1.554428 5.424252 5.763681 2.990374 3.549188 5.443896 2.247317 3.429013 2.508735 4.625797 5.394229 0.975644 0.000000 3.555489 3.591739 4.894288 2.804090 3.741218 4.665862 3.134001 6.724627 6.126915 7.670140 2.752989 1.823588 6.120779 6.271298 3.275847 6.503696 6.766014 6.675791 6.690936 7.588653 6.822092 6.160479 0.000000 4.308155 4.485268 5.586600 3.352499 4.464629 5.425585 3.869528 7.657020 7.086945 8.507585 3.427291 2.489049 6.919233 7.109404 4.038663 7.333955 7.725347 7.618451 7.582262 8.468117 7.681293 6.976401 0.961610 0.000000 2.817328 3.050406 4.075931 1.880327 3.254345 4.228634 2.912287 6.592253 5.918324 7.004391 2.990396 2.241863 5.732383 6.011845 3.579890 6.023228 6.502591 6.280223 6.631268 7.566568 6.206987 5.466384 0.971410 1.546765 0.000000 4.556439 3.872966 5.601368 5.293837 3.968898 3.913468 3.267058 3.113723 3.520667 6.496965 2.690906 3.179803 4.263346 3.651321 1.711932 4.744304 3.933083 4.422662 2.853173 3.506921 5.558163 5.576207 4.584078 5.421294 4.871373 0.000000 4.668312 4.060837 5.527365 5.604230 3.963711 3.659098 3.435647 2.310516 3.255222 6.013743 3.155445 3.823516 3.661157 2.912031 2.271623 4.140177 3.436381 3.949198 1.908127 2.543006 5.103906 5.263236 5.306216 6.164153 5.473511 0.974103 0.000000 4.369704 3.421641 5.380238 5.114405 4.103211 4.102527 3.531348 3.036853 2.843804 6.175666 3.134612 3.424683 4.491908 3.936282 2.235214 4.791910 3.442595 3.968561 3.093082 3.796760 5.257790 5.265814 4.504537 5.396315 4.728032 0.971779 1.538436 0.000000 4.033483 2.679907 4.817595 4.774575 4.422484 4.500042 4.209141 3.445846 1.905907 5.391306 4.259358 4.292124 4.940322 4.599078 3.635071 4.876835 2.842246 3.226850 3.996392 4.750090 4.583111 4.531442 4.707335 5.637591 4.677281 2.871195 3.174782 1.935456 0.000000 4.659254 3.263100 5.451217 5.214474 5.201881 5.375265 4.956316 4.322132 2.604796 6.069499 4.898836 4.772926 5.884682 5.560735 4.298135 5.788540 3.577318 3.970636 4.897811 5.600313 5.323619 5.230236 4.908161 5.780950 4.935104 3.561716 3.985957 2.598086 0.962189 0.000000 3.125471 1.746749 3.961611 3.820028 3.686114 3.896063 3.567808 3.708243 2.261606 4.994771 3.809107 3.772844 4.566285 4.408530 3.386286 4.497299 3.090987 3.190343 4.207800 5.067878 4.163235 3.926646 4.030711 4.971415 3.861236 3.093071 3.421334 2.299955 0.974448 1.556401 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:-1.2061,-1.3474,.0582;-.6472,-.5566,1.1041;-.587,-2.6061,.0835;-2.586,-1.4259,.2343;-.9279,-.7131,-1.2575;.0362,-.7903,-1.5718;-1.261,.2996,-1.342;2.9593,1.0656,-.198;2.2075,.6771,1.7943;2.6135,-3.1675,.6;-1.687,1.6342,-1.3735;-2.4697,1.6952,-.7891;1.5477,-.8796,-1.9541;2.009,-.0243,-1.8386;-.9688,2.1988,-.9901;1.9674,-1.4846,-1.3191;2.9139,.2639,1.2675;2.6488,-.6635,1.1366;2.7766,1.4631,-1.0929;3.597,1.8533,-1.4095;2.1252,-2.3601,.4112;1.1779,-2.5848,.4744;-3.7393,1.1253,.3894;-4.6849,1.1882,.2265;-3.5388,.1781,.4686;.4364,2.8878,-.2964;1.2567,2.5461,-.6955;.4976,2.6342,.6397;.5696,1.5448,2.2378;.2845,1.8459,3.1061;-.0418,.8357,1.9679; 0.5442975 0.4143303 0.3287082 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= 406 406 406 406 406 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= 1.44D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 9.77500359e-01 9.34535459e-02 6.96843861e-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 -0.001683488 -0.002358299 -0.003839193 -0.001510533 0.007700336 0.006055761 0.005525944 0.002372013 -0.005362500 -0.004464349 -0.005982503 0.004249930 -0.001112254 0.000679607 -0.002283250 -0.000165775 -0.002677946 0.003071994 0.004248364 -0.000667721 -0.000872094 0.000850975 0.001393374 0.000035240 -0.000370519 -0.000889431 0.003271633 0.003488471 0.000043322 -0.000945143 -0.003293349 0.000563147 0.000845661 -0.000939609 0.000120790 0.000808676 -0.000732554 -0.000818191 -0.001477209 -0.000567680 0.001743952 -0.000225777 -0.000931663 -0.000942976 0.000245141 0.003560035 0.001175517 0.000139205 -0.000710811 0.001493593 -0.001225156 0.002876425 -0.002428258 -0.000993209 -0.002323522 -0.002249067 0.000358629 -0.000925055 0.002939207 -0.001645805 -0.004373883 0.004048510 -0.000812927 -0.000401159 -0.005333520 0.002098375 -0.001665736 0.003862185 -0.000430196 -0.002047280 -0.003484196 0.000487228 0.006045916 -0.001778966 -0.001559070 -0.002499866 -0.000849028 -0.000332320 0.001438620 0.002093963 -0.002316640 0.003147123 0.000906848 0.002712966 -0.002213730 0.003677277 -0.003021314 0.000666794 0.000171793 0.003358418 0.001084148 -0.004525333 -0.000397053 0.007700336 0.002648698 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99666274955 -1012.99666525137 -0.000002501818 -1012.99666525757 -0.000000006200 -1012.99666528300 -0.000000025433 -1012.99666528409 -0.000000001087 -1012.99666528406 0.000000000031 -1012.99666528 6 1.009879336376e+03 -4.601425605421e+03 1.478843857237e+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) PT32563.900S Thu Sep 29 20:41:18 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 0.990426 -0.432028 -0.391078 -0.370562 -0.963186 0.568631 0.544149 0.405136 0.352389 0.313679 -0.764950 0.394122 -0.658769 0.378820 0.453956 0.316428 -0.637694 0.359374 -0.762090 0.301072 -0.671928 0.299448 -0.567087 0.268664 0.297640 -0.609337 0.330941 0.318938 -0.700930 0.303586 0.332237 -0.00000 -24.65967 -24.65839 -24.65505 -19.16578 -19.16248 -19.16231 -19.14866 -19.14377 -19.13782 -19.13239 -19.13058 -19.12102 -6.87696 -1.21582 -1.17393 -1.16979 -1.06594 -1.05521 -1.05195 -1.04108 -1.03529 -1.02616 -1.02009 -1.01522 -1.00519 -0.60537 -0.58799 -0.58302 -0.57765 -0.56570 -0.56174 -0.55040 -0.54677 -0.54556 -0.53724 -0.53215 -0.51446 -0.50848 -0.45783 -0.44725 -0.44084 -0.43592 -0.43008 -0.42616 -0.41892 -0.41364 -0.40558 -0.40396 -0.40211 -0.38850 -0.38391 -0.37985 -0.37162 -0.35982 -0.35488 -0.34374 -0.33936 -0.33612 -0.33211 -0.33065 -0.31695 -0.01967 -0.00020 0.01350 0.01771 0.04803 0.05002 0.07072 0.07539 0.07912 0.08800 0.09502 0.10001 0.11220 0.11626 0.12704 0.13635 0.13784 0.14174 0.14718 0.15397 0.16009 0.16692 0.16814 0.17340 0.17919 0.18794 0.18954 0.19283 0.20234 0.20591 0.20937 0.21697 0.22200 0.22643 0.22976 0.23617 0.24088 0.24425 0.24583 0.24791 0.24929 0.25637 0.26648 0.26870 0.27081 0.27356 0.27941 0.28578 0.29308 0.29628 0.29985 0.30948 0.31228 0.32260 0.32486 0.33565 0.34594 0.35672 0.36063 0.37180 0.37930 0.38431 0.39405 0.41188 0.42607 0.42873 0.44362 0.45739 0.46489 0.48189 0.48521 0.49213 0.50338 0.51074 0.51828 0.52199 0.52953 0.54293 0.54412 0.55444 0.56274 0.57250 0.58038 0.59078 0.59286 0.59491 0.61356 0.62556 0.63117 0.64743 0.65549 0.66022 0.68435 0.69112 0.70945 0.78435 0.91355 0.93004 0.94590 0.94948 0.96055 0.96742 0.97167 0.97587 0.99197 0.99788 1.00605 1.01303 1.02233 1.02730 1.03322 1.03995 1.04496 1.05155 1.06059 1.06281 1.07363 1.07720 1.10158 1.10665 1.10940 1.11390 1.12294 1.15507 1.18162 1.22348 1.24058 1.24982 1.26156 1.27080 1.28182 1.28508 1.29759 1.31066 1.31187 1.33396 1.34721 1.35181 1.35389 1.35786 1.36329 1.36900 1.38107 1.38953 1.39517 1.39903 1.40602 1.42549 1.42808 1.45129 1.45405 1.45977 1.47003 1.47979 1.49593 1.50884 1.52850 1.53662 1.54374 1.55491 1.56546 1.57341 1.58801 1.59847 1.60900 1.62537 1.64024 1.66751 1.68972 1.70467 1.70612 1.72907 1.73114 1.75174 1.76213 1.77880 1.79560 1.81239 1.83022 1.86560 1.88089 1.93095 2.00100 2.01330 2.01523 2.01696 2.03073 2.08431 2.13970 2.16003 2.18134 2.20726 2.21879 2.22556 2.24254 2.25914 2.28258 2.30010 2.31681 2.32916 2.36365 2.37366 2.40270 2.40699 2.41927 2.44317 2.47680 2.49526 2.50295 2.52281 2.60515 2.63517 2.65238 2.65621 2.66558 2.67143 2.70654 2.71804 2.77359 2.79734 2.82345 2.83461 2.87232 2.89429 3.04788 3.06378 3.07299 3.08864 3.10316 3.11395 3.11810 3.12623 3.12916 3.13933 3.15347 3.16190 3.17094 3.18896 3.19055 3.22706 3.25097 3.27863 3.29063 3.29504 3.30148 3.30675 3.31894 3.32485 3.33555 3.36032 3.46863 3.62896 3.66270 3.68096 3.69069 3.70380 3.71154 3.73473 3.75920 3.76919 3.79160 3.80258 3.81051 3.82709 3.83501 3.84200 3.87546 3.87939 3.88320 3.89453 3.90413 3.90905 3.91630 3.92607 3.92966 3.93678 3.95595 3.97132 4.07991 4.23278 4.24754 4.38960 4.65815 4.68645 4.96194 4.97016 4.99358 4.99696 5.01026 5.01335 5.02367 5.04848 5.10247 5.32695 5.35203 5.37708 5.38680 5.39355 5.42911 5.45126 5.49628 5.56422 5.61794 5.63263 5.64349 5.65306 5.65951 5.68084 5.71767 5.72195 5.83702 6.32100 6.33428 6.39825 6.42882 6.43962 6.46786 6.49294 6.67906 6.70363 14.56810 49.86403 49.87571 49.88682 49.89486 49.90570 49.92537 49.94240 49.94824 49.96562 66.82162 66.83841 66.85984 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 0.934952 -0.420521 -0.370092 -0.345629 -0.874816 0.539221 0.533465 0.396492 0.344828 0.318083 -0.745341 0.377886 -0.657194 0.368440 0.434628 0.323490 -0.641193 0.353877 -0.751330 0.305549 -0.677334 0.300012 -0.600318 0.281000 0.294643 -0.631677 0.338451 0.327733 -0.669831 0.309534 0.302994 -0.00000 7.82971568e-01 -1.91077673e-02 1.02858804e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9901 -0.0486 2.6144 3.2860 -64.5271 -82.5089 -80.4764 -7.4047 -4.5443 0.9245 11.3104 -6.6715 -4.6389 -7.4047 -4.5443 0.9245 -50.6751 -53.9599 51.7279 45.9992 15.2284 -24.6487 2.8161 18.1215 22.2728 -17.7238 -1489.1735 -1406.5039 -678.3568 -64.3972 -113.4505 -104.3212 -2.9039 -14.5664 48.8614 -461.7098 -502.4318 -326.4887 -65.4933 4.5971 35.3844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9966653 7.532E-9 2.052E-5 -1.1484979,-0.936661,2.085159,5.4464343,-4.4531586,-6.5598883 C01 [X(B1F3H18O9)] 0.8302094 0.8050541 0.5779647 -0.000091095 -0.000054032 0.000081678 0.000012201 0.000012969 0.000014079 0.000057165 -0.000005331 -0.000042335 0.000017622 0.000041522 -0.000021081 -0.000020370 0.000017617 -0.000027870 -0.000006641 -0.000002135 0.000008629 0.000020493 -0.000021661 -0.000002987 -0.000002078 -0.000000212 -0.000010444 0.000011765 0.000000302 0.000000660 0.000002569 -0.000006526 -0.000003265 0.000000318 0.000039012 0.000019725 0.000019477 -0.000010106 -0.000008250 0.000023448 -0.000008492 -0.000019190 -0.000010799 0.000023757 0.000018040 -0.000008711 -0.000018344 -0.000004290 0.000006254 -0.000003219 0.000002274 -0.000001825 0.000004116 -0.000004526 0.000001467 0.000007379 0.000005375 -0.000006954 -0.000023515 0.000010109 0.000003428 0.000003351 -0.000006263 -0.000025772 0.000013302 0.000014803 0.000021850 -0.000012969 -0.000008641 -0.000020754 0.000001381 -0.000011989 0.000006247 -0.000000639 0.000010684 0.000010415 -0.000000727 0.000000704 -0.000016257 0.000015297 0.000006147 -0.000005716 -0.000001918 -0.000016495 0.000017045 -0.000006439 0.000007025 -0.000006051 0.000010593 -0.000013836 -0.000000088 0.000000460 0.000004045 -0.000008652 -0.000014793 -0.000002517 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:.5766,-1.6183,.0642;.7007,-.5827,1.0357;1.8041,-1.7402,-.6039;.1946,-2.7969,.7015;-.4662,-1.2539,-.9311;-.1925,-.527,-1.5875;-1.4224,-1.0261,-.5099;.1789,3.1017,-.8317;1.1869,2.5655,1.0072;3.7294,.7493,-1.5635;-2.6377,-.7031,.1085;-2.6941,-1.2448,.9218;.2673,.6455,-2.5109;-.161,1.4926,-2.2732;-2.6078,.2513,.3729;1.2158,.7833,-2.3464;1.516,2.87,.1434;2.0682,2.149,-.207;-.6472,3.0182,-1.3821;-.7925,3.8641,-1.8166;2.8206,.7247,-1.2481;2.6621,-.1811,-.9221;-2.1513,-2.4333,2.194;-2.6454,-3.2234,2.4311;-1.2996,-2.74,1.8415;-2.2551,1.8961,.6906;-1.8738,2.3526,-.0808;-1.5668,1.9573,1.374;.105,1.6964,2.3136;.1957,1.7408,3.2705;.2851,.7747,2.0535; Gaussian 16 GINC-CIBELES2-073 LAMSABHI Optimization 9Agua-BF3 CONF5 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:.5766,-1.6183,.0642;.7007,-.5827,1.0357;1.8041,-1.7402,-.6039;.1946,-2.7969,.7015;-.4662,-1.2539,-.9311;-.1925,-.527,-1.5875;-1.4224,-1.0261,-.5099;.1789,3.1017,-.8317;1.1869,2.5655,1.0072;3.7294,.7493,-1.5635;-2.6377,-.7031,.1085;-2.6941,-1.2448,.9218;.2673,.6455,-2.5109;-.161,1.4926,-2.2732;-2.6078,.2513,.3729;1.2158,.7833,-2.3464;1.516,2.87,.1434;2.0682,2.149,-.207;-.6472,3.0182,-1.3821;-.7925,3.8641,-1.8166;2.8206,.7247,-1.2481;2.6621,-.1811,-.9221;-2.1513,-2.4333,2.194;-2.6454,-3.2234,2.4311;-1.2996,-2.74,1.8415;-2.2551,1.8961,.6906;-1.8738,2.3526,-.0808;-1.5668,1.9573,1.374;.105,1.6964,2.3136;.1957,1.7408,3.2705;.2851,.7747,2.0535; Optimization 9Agua-BF3 CONF5 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/CONF5/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 5 5 6 7 8 8 9 9 10 11 11 12 13 13 14 15 17 18 19 19 21 23 23 26 26 29 29 2 3 4 5 31 22 6 7 13 11 17 19 17 29 21 12 15 23 14 16 19 26 18 21 20 27 22 24 25 27 28 30 31 1.4254 1.4029 1.3933 1.4869 1.7467 1.8078 1.0169 1.0694 1.5616 1.4013 1.6711 0.9961 0.9733 1.9059 0.9623 0.9788 0.9908 1.8236 0.9786 0.9724 1.8324 1.7119 0.9734 1.918 0.962 1.9081 0.9756 0.9616 0.9714 0.9741 0.9718 0.9622 0.9744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 6 17 7 7 12 11 6 6 14 8 8 9 8 8 8 14 14 20 10 10 18 3 12 12 24 15 15 27 19 9 9 30 1 1 1 1 1 1 2 3 5 5 5 9 11 11 11 12 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 22 23 23 23 26 26 26 27 29 29 29 3 4 5 4 5 5 31 22 6 7 7 29 12 15 15 23 14 16 16 9 18 18 14 20 27 20 27 27 18 22 22 21 24 25 25 27 28 28 26 30 31 31 108.1523 109.0738 109.8321 112.5953 108.4293 108.7348 160.2196 115.0959 114.739 114.5557 110.0416 160.5655 106.8014 108.279 108.2468 157.3982 112.1752 107.0693 105.2592 106.898 110.2734 106.236 96.8063 107.5225 100.6934 123.5366 102.2277 121.1734 121.967 106.6584 116.3811 159.4898 123.6857 102.3346 106.2936 112.5811 109.6912 104.4852 162.7789 127.3805 98.2475 106.9608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 13 11 17 2 5 5 17 13 11 17 2 6 7 8 14 15 18 31 6 7 8 14 15 18 31 13 11 19 19 26 21 29 13 11 19 19 26 21 29 9 8 1 2 2 2 8 9 8 1 2 2 2 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.0275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6929 167.0329 164.9479 171.2279 179.6915 159.3284 179.5453 183.0392 178.9421 171.312 173.1397 165.0054 182.8386 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 12 12 6 6 6 16 16 16 9 9 9 18 18 18 29 29 17 17 7 15 11 11 8 8 9 9 8 14 20 10 18 12 15 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 9 9 9 9 11 11 12 12 17 17 17 17 19 19 19 21 21 23 26 26 2 2 2 3 3 3 5 5 5 5 5 5 29 29 22 11 11 11 11 13 13 13 13 26 26 26 26 19 19 19 19 19 19 19 19 19 19 19 19 17 17 29 29 12 12 23 23 21 21 21 21 27 27 27 22 22 24 27 27 31 31 31 22 22 22 6 7 6 7 6 7 9 30 21 12 15 12 15 14 16 14 16 27 28 27 28 8 20 27 8 20 27 14 20 27 14 20 27 8 18 30 31 23 23 24 25 10 22 10 22 26 26 26 3 3 25 19 19 143.9909 -93.244 25.8324 -37.7839 -158.3769 81.2669 73.3469 -55.3632 -44.6399 -173.35 -167.3687 63.9211 -86.0817 142.4602 -56.1656 -30.9067 84.7217 -160.8717 -45.2433 -104.4542 9.6074 24.839 138.9006 45.5612 -67.8957 158.7431 45.2863 88.4002 -157.9897 -12.76 -22.264 91.346 -123.4242 -105.3786 126.2436 -2.9576 7.1839 -121.1939 109.6049 33.6226 -84.1292 -176.1197 65.0841 3.2319 -113.1611 -123.6601 -4.2607 124.3428 -97.1844 -122.962 15.5109 -30.4269 69.0314 -148.614 -140.6181 79.4503 117.5358 -84.5928 34.3768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00041 0.00054 0.00059 0.00062 0.00167 0.00242 0.00275 0.00305 0.00388 0.00402 0.00464 0.00480 0.00535 0.00562 0.00636 0.00696 0.00768 0.00813 0.00897 0.00948 0.01014 0.01112 0.01137 0.01202 0.01323 0.01354 0.01441 0.01471 0.01504 0.01601 0.01722 0.01833 0.01895 0.02113 0.02274 0.02406 0.02468 0.02578 0.02653 0.02755 0.03142 0.03456 0.03607 0.03880 0.04036 0.04436 0.04613 0.05007 0.05365 0.06186 0.06491 0.06922 0.07626 0.08015 0.08051 0.08572 0.09032 0.09299 0.09818 0.11225 0.11847 0.15671 0.22587 0.24672 0.25268 0.27214 0.33879 0.34809 0.38578 0.42132 0.43343 0.45393 0.46823 0.47681 0.48110 0.48488 0.48729 0.49089 0.49188 0.49627 0.49690 0.53996 0.54021 0.54083 0.54213 0.67145 Angle between quadratic step and forces= 71.31 degrees. 1 2 3 0.00163416 0.00000235 0.00000000 0.00000225 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.69357 2.65110 2.63292 2.80983 3.30088 3.41631 1.92167 2.02092 2.95107 2.64807 3.15794 1.88233 1.83924 3.60164 1.81854 1.84957 1.87231 3.44608 1.84922 1.83758 3.46282 3.23508 1.83938 3.62456 1.81799 3.60584 1.84370 1.81718 1.83570 1.84079 1.83640 1.81827 1.84144 1.88761 1.90370 1.91693 1.96516 1.89245 1.89778 2.79636 2.00880 2.00257 1.99937 1.92059 2.80240 1.86404 1.88983 1.88926 2.74712 1.95783 1.86871 1.83712 1.86572 1.92463 1.85417 1.68959 1.87662 1.75743 2.15612 1.78421 2.11488 2.12873 1.86154 2.03123 2.78362 2.15872 1.78608 1.85517 1.96491 1.91447 1.82361 2.84103 2.22321 1.71474 1.86682 3.07226 3.11878 2.91527 2.87888 2.98849 3.13621 2.78081 3.13366 3.19464 3.12313 2.98996 3.02186 2.87989 3.19114 2.51312 -1.62742 0.45086 -0.65945 -2.76420 1.41838 1.28015 -0.96627 -0.77911 -3.02553 -2.92114 1.11563 -1.50241 2.48640 -0.98027 -0.53942 1.47867 -2.80774 -0.78964 -1.82307 0.16768 0.43352 2.42427 0.79519 -1.18500 2.77059 0.79039 1.54288 -2.75744 -0.22270 -0.38858 1.59429 -2.15416 -1.83920 2.20337 -0.05162 0.12538 -2.11523 1.91297 0.58683 -1.46833 -3.07387 1.13593 0.05641 -1.97503 -2.15828 -0.07436 2.17019 -1.69619 -2.14609 0.27072 -0.53105 1.20483 -2.59380 -2.45425 1.38667 2.05139 -1.47642 0.59999 0.00001 0.00007 -0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00027 -0.00028 0.00015 -0.00028 0.00060 0.00010 -0.00046 -0.00029 0.00093 0.00035 -0.00003 -0.00001 0.00045 0.00001 -0.00004 -0.00009 -0.00026 0.00010 0.00003 -0.00123 0.00055 -0.00002 0.00053 0.00002 0.00069 0.00001 -0.00001 -0.00000 -0.00001 0.00007 0.00002 0.00005 -0.00009 0.00008 0.00005 0.00005 -0.00022 0.00013 -0.00256 -0.00027 -0.00007 -0.00009 0.00029 -0.00100 -0.00007 0.00093 0.00012 0.00038 -0.00077 -0.00021 0.00007 -0.00019 0.00032 -0.00016 -0.00049 -0.00013 0.00060 -0.00118 0.00146 -0.00013 0.00012 -0.00009 0.00122 -0.00104 0.00212 0.00029 0.00012 -0.00094 -0.00145 -0.00011 -0.00108 -0.00005 0.00013 -0.00009 -0.00008 0.00020 0.00017 0.00048 -0.00020 -0.00041 0.00084 -0.00041 0.00021 0.00012 0.00070 -0.00002 -0.00033 0.00161 0.00062 0.00068 0.00092 0.00110 0.00103 0.00099 -0.00010 -0.00038 0.00011 -0.00016 0.00010 -0.00017 -0.00311 -0.00274 0.00019 0.00085 0.00137 0.00075 0.00127 -0.00082 -0.00127 -0.00075 -0.00120 -0.00096 0.00051 -0.00059 0.00088 0.00081 -0.00005 0.00015 0.00103 0.00018 0.00038 -0.00036 0.00141 0.00110 -0.00045 0.00132 0.00101 -0.00048 -0.00068 -0.00008 -0.00004 0.00135 0.00024 -0.00423 -0.00248 -0.00121 0.00067 -0.00147 0.00041 0.00123 0.00120 0.00099 0.00004 -0.00135 0.00194 -0.00056 -0.00287 0.00005 0.00027 -0.00028 0.00015 -0.00028 0.00060 0.00010 -0.00046 -0.00029 0.00093 0.00035 -0.00003 -0.00001 0.00045 0.00001 -0.00004 -0.00009 -0.00026 0.00010 0.00003 -0.00123 0.00055 -0.00002 0.00053 0.00002 0.00069 0.00001 -0.00001 -0.00000 -0.00001 0.00007 0.00002 0.00005 -0.00009 0.00008 0.00005 0.00005 -0.00022 0.00013 -0.00256 -0.00027 -0.00007 -0.00009 0.00029 -0.00100 -0.00007 0.00093 0.00012 0.00038 -0.00077 -0.00021 0.00007 -0.00019 0.00032 -0.00015 -0.00049 -0.00013 0.00060 -0.00118 0.00146 -0.00013 0.00012 -0.00009 0.00122 -0.00104 0.00212 0.00028 0.00012 -0.00094 -0.00145 -0.00012 -0.00108 -0.00005 0.00013 -0.00009 -0.00008 0.00020 0.00017 0.00048 -0.00020 -0.00041 0.00084 -0.00041 0.00021 0.00012 0.00070 -0.00002 -0.00033 0.00161 0.00062 0.00068 0.00092 0.00110 0.00103 0.00099 -0.00011 -0.00038 0.00011 -0.00016 0.00010 -0.00017 -0.00311 -0.00274 0.00019 0.00085 0.00137 0.00075 0.00127 -0.00082 -0.00127 -0.00075 -0.00120 -0.00096 0.00051 -0.00059 0.00088 0.00081 -0.00004 0.00015 0.00103 0.00018 0.00038 -0.00036 0.00141 0.00110 -0.00045 0.00132 0.00101 -0.00048 -0.00068 -0.00008 -0.00004 0.00135 0.00024 -0.00423 -0.00248 -0.00121 0.00067 -0.00147 0.00041 0.00123 0.00120 0.00099 0.00004 -0.00135 0.00194 -0.00056 -0.00287 2.69362 2.65137 2.63264 2.80997 3.30059 3.41690 1.92177 2.02046 2.95078 2.64901 3.15828 1.88230 1.83923 3.60209 1.81855 1.84953 1.87222 3.44582 1.84932 1.83761 3.46159 3.23563 1.83935 3.62509 1.81801 3.60653 1.84371 1.81717 1.83570 1.84077 1.83646 1.81829 1.84149 1.88752 1.90378 1.91698 1.96521 1.89222 1.89791 2.79380 2.00853 2.00250 1.99928 1.92088 2.80139 1.86396 1.89076 1.88938 2.74750 1.95706 1.86850 1.83719 1.86553 1.92495 1.85401 1.68910 1.87649 1.75803 2.15494 1.78567 2.11475 2.12885 1.86145 2.03246 2.78258 2.16084 1.78636 1.85530 1.96397 1.91302 1.82350 2.83995 2.22316 1.71487 1.86673 3.07218 3.11898 2.91544 2.87936 2.98829 3.13580 2.78165 3.13324 3.19484 3.12325 2.99066 3.02184 2.87956 3.19274 2.51374 -1.62674 0.45178 -0.65835 -2.76317 1.41936 1.28004 -0.96665 -0.77901 -3.02569 -2.92103 1.11547 -1.50552 2.48366 -0.98009 -0.53857 1.48004 -2.80699 -0.78838 -1.82389 0.16641 0.43278 2.42307 0.79423 -1.18450 2.77000 0.79127 1.54368 -2.75749 -0.22255 -0.38755 1.59447 -2.15378 -1.83956 2.20478 -0.05052 0.12493 -2.11392 1.91397 0.58634 -1.46901 -3.07395 1.13589 0.05776 -1.97479 -2.16251 -0.07684 2.16898 -1.69552 -2.14756 0.27113 -0.52982 1.20602 -2.59281 -2.45421 1.38532 2.05333 -1.47699 0.59712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.008606 0.001635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.377050e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1099.7396064476 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) -0.0338599233 0.000000 1.425377 0.000000 1.402902 2.290371 0.000000 1.393280 2.295842 2.326238 0.000000 1.486897 2.383407 2.344758 2.341554 0.000000 2.123791 2.771654 2.534895 3.246789 1.016905 0.000000 2.162446 2.663304 3.305940 2.686546 1.069425 1.709721 0.000000 4.820696 4.163443 5.112485 6.094644 4.404199 3.725107 4.439222 0.000000 4.331899 3.185560 4.638505 5.461986 4.590970 4.265950 4.691408 2.164581 0.000000 4.265623 4.207531 3.290203 5.495583 4.692110 4.124416 5.550121 4.321545 4.046247 0.000000 3.342307 3.466881 4.616579 3.571710 2.469731 2.981028 1.401300 4.826365 5.110616 6.741333 0.000000 3.401770 3.460656 4.775654 3.286594 2.897702 3.615183 1.927300 5.497336 5.439391 7.170400 0.978751 0.000000 3.442583 3.778170 3.419034 4.708980 2.577045 1.561638 3.107002 2.976660 4.112084 3.590899 4.137509 4.911817 0.000000 3.960453 3.999795 4.135146 5.232114 3.072029 2.133047 3.323308 2.186934 3.705309 4.023916 4.077692 4.910948 0.978566 0.000000 3.705508 3.475793 4.938147 4.153612 2.924457 3.206666 1.953512 4.164351 4.489683 6.645189 0.990782 1.595891 4.091218 3.811773 0.000000 3.462225 3.683707 3.122556 4.811444 2.996966 2.067791 3.688709 2.957110 3.797900 2.632994 4.804673 5.484574 0.972406 1.550497 4.722000 0.000000 4.586228 3.658113 4.679282 5.845662 4.700014 4.177865 4.923518 1.671109 0.973285 3.508603 5.479215 5.938215 3.681484 3.248084 4.890447 3.262509 0.000000 4.060912 3.297930 3.918366 5.366397 4.304304 3.765277 4.728365 2.206185 1.557067 2.561125 5.511744 5.955759 3.288130 3.109597 5.079611 2.677517 0.973357 0.000000 5.008584 4.541859 5.408929 6.234165 4.299580 3.580090 4.209284 0.996085 3.045876 4.933075 4.475716 5.260266 2.782126 1.832446 3.818364 3.065155 2.651130 3.083691 0.000000 5.955515 5.489899 6.294537 7.189150 5.204230 4.437797 5.100840 1.579472 3.684873 5.496695 5.288689 6.100442 3.459013 2.496248 4.598033 3.715535 3.187342 3.703448 0.962037 0.000000 3.499639 3.379203 2.743013 4.806140 3.849445 3.280316 4.649037 3.578007 3.338294 0.962328 5.802765 6.244918 2.849583 3.245088 5.685025 1.945554 2.870647 1.918036 4.159711 4.820081 0.000000 2.718047 2.800253 1.807831 3.945562 3.307127 2.951418 4.191327 4.117197 3.666396 1.554428 5.424252 5.763681 2.990374 3.549188 5.443896 2.247317 3.429013 2.508735 4.625797 5.394229 0.975644 0.000000 3.555489 3.591739 4.894288 2.804090 3.741218 4.665862 3.134001 6.724627 6.126915 7.670140 2.752989 1.823588 6.120779 6.271298 3.275847 6.503696 6.766014 6.675791 6.690936 7.588653 6.822092 6.160479 0.000000 4.308155 4.485268 5.586600 3.352499 4.464629 5.425585 3.869528 7.657020 7.086945 8.507585 3.427291 2.489049 6.919233 7.109404 4.038663 7.333955 7.725347 7.618451 7.582262 8.468117 7.681293 6.976401 0.961610 0.000000 2.817328 3.050406 4.075931 1.880327 3.254345 4.228634 2.912287 6.592253 5.918324 7.004391 2.990396 2.241863 5.732383 6.011845 3.579890 6.023228 6.502591 6.280223 6.631268 7.566568 6.206987 5.466384 0.971410 1.546765 0.000000 4.556439 3.872966 5.601368 5.293837 3.968898 3.913468 3.267058 3.113723 3.520667 6.496965 2.690906 3.179803 4.263346 3.651321 1.711932 4.744304 3.933083 4.422662 2.853173 3.506921 5.558163 5.576207 4.584078 5.421294 4.871373 0.000000 4.668312 4.060837 5.527365 5.604230 3.963711 3.659098 3.435647 2.310516 3.255222 6.013743 3.155445 3.823516 3.661157 2.912031 2.271623 4.140177 3.436381 3.949198 1.908127 2.543006 5.103906 5.263236 5.306216 6.164153 5.473511 0.974103 0.000000 4.369704 3.421641 5.380238 5.114405 4.103211 4.102527 3.531348 3.036853 2.843804 6.175666 3.134612 3.424683 4.491908 3.936282 2.235214 4.791910 3.442595 3.968561 3.093082 3.796760 5.257790 5.265814 4.504537 5.396315 4.728032 0.971779 1.538436 0.000000 4.033483 2.679907 4.817595 4.774575 4.422484 4.500042 4.209141 3.445846 1.905907 5.391306 4.259358 4.292124 4.940322 4.599078 3.635071 4.876835 2.842246 3.226850 3.996392 4.750090 4.583111 4.531442 4.707335 5.637591 4.677281 2.871195 3.174782 1.935456 0.000000 4.659254 3.263100 5.451217 5.214474 5.201881 5.375265 4.956316 4.322132 2.604796 6.069499 4.898836 4.772926 5.884682 5.560735 4.298135 5.788540 3.577318 3.970636 4.897811 5.600313 5.323619 5.230236 4.908161 5.780950 4.935104 3.561716 3.985957 2.598086 0.962189 0.000000 3.125471 1.746749 3.961611 3.820028 3.686114 3.896063 3.567808 3.708243 2.261606 4.994771 3.809107 3.772844 4.566285 4.408530 3.386286 4.497299 3.090987 3.190343 4.207800 5.067878 4.163235 3.926646 4.030711 4.971415 3.861236 3.093071 3.421334 2.299955 0.974448 1.556401 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:-1.2061,-1.3474,.0582;-.6472,-.5566,1.1041;-.587,-2.6061,.0835;-2.586,-1.4259,.2343;-.9279,-.7131,-1.2575;.0362,-.7903,-1.5718;-1.261,.2996,-1.342;2.9593,1.0656,-.198;2.2075,.6771,1.7943;2.6135,-3.1675,.6;-1.687,1.6342,-1.3735;-2.4697,1.6952,-.7891;1.5477,-.8796,-1.9541;2.009,-.0243,-1.8386;-.9688,2.1988,-.9901;1.9674,-1.4846,-1.3191;2.9139,.2639,1.2675;2.6488,-.6635,1.1366;2.7766,1.4631,-1.0929;3.597,1.8533,-1.4095;2.1252,-2.3601,.4112;1.1779,-2.5848,.4744;-3.7393,1.1253,.3894;-4.6849,1.1882,.2265;-3.5388,.1781,.4686;.4364,2.8878,-.2964;1.2567,2.5461,-.6955;.4976,2.6342,.6397;.5696,1.5448,2.2378;.2845,1.8459,3.1061;-.0418,.8357,1.9679; 0.5442975 0.4143303 0.3287082 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 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99666528415 -1012.99666528 1 1.009879335872e+03 -4.601425603709e+03 1.478843856029e+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= 850000000 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 81.84% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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= 4.43D+01 1.25D+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= 2.32D+00 1.67D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.26D-02 1.60D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.02D-04 1.11D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.86D-07 3.40D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.66D-10 8.29D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.17D-13 2.30D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.08D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.421 -2.500 94.146 -2.045 -0.752 85.611 113.622 -1.809 111.234 -2.353 -0.581 103.899 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9822.100S Thu Sep 29 21:01:47 2022 -24.65967 -24.65839 -24.65505 -19.16578 -19.16248 -19.16231 -19.14866 -19.14377 -19.13782 -19.13239 -19.13058 -19.12102 -6.87696 -1.21582 -1.17393 -1.16979 -1.06594 -1.05521 -1.05195 -1.04108 -1.03529 -1.02616 -1.02009 -1.01522 -1.00519 -0.60537 -0.58799 -0.58302 -0.57765 -0.56570 -0.56174 -0.55040 -0.54677 -0.54556 -0.53724 -0.53215 -0.51446 -0.50848 -0.45783 -0.44725 -0.44084 -0.43592 -0.43008 -0.42616 -0.41892 -0.41364 -0.40558 -0.40396 -0.40211 -0.38850 -0.38391 -0.37985 -0.37162 -0.35982 -0.35488 -0.34374 -0.33936 -0.33612 -0.33211 -0.33065 -0.31695 -0.01967 -0.00020 0.01350 0.01771 0.04803 0.05002 0.07072 0.07539 0.07912 0.08800 0.09502 0.10001 0.11220 0.11626 0.12704 0.13635 0.13784 0.14174 0.14718 0.15397 0.16009 0.16692 0.16814 0.17340 0.17919 0.18794 0.18954 0.19283 0.20234 0.20591 0.20937 0.21697 0.22200 0.22643 0.22976 0.23617 0.24088 0.24425 0.24583 0.24791 0.24929 0.25637 0.26648 0.26870 0.27081 0.27356 0.27941 0.28578 0.29308 0.29628 0.29985 0.30948 0.31228 0.32260 0.32486 0.33565 0.34594 0.35672 0.36063 0.37180 0.37930 0.38431 0.39405 0.41188 0.42607 0.42873 0.44362 0.45739 0.46489 0.48189 0.48521 0.49213 0.50338 0.51074 0.51828 0.52199 0.52953 0.54293 0.54412 0.55444 0.56274 0.57250 0.58038 0.59078 0.59286 0.59491 0.61356 0.62556 0.63117 0.64743 0.65549 0.66022 0.68435 0.69112 0.70945 0.78435 0.91355 0.93004 0.94590 0.94948 0.96055 0.96742 0.97167 0.97587 0.99197 0.99788 1.00605 1.01303 1.02233 1.02730 1.03322 1.03995 1.04496 1.05155 1.06059 1.06281 1.07363 1.07720 1.10158 1.10665 1.10940 1.11390 1.12295 1.15507 1.18162 1.22348 1.24058 1.24982 1.26156 1.27080 1.28182 1.28508 1.29759 1.31066 1.31187 1.33396 1.34721 1.35181 1.35389 1.35786 1.36329 1.36900 1.38107 1.38953 1.39517 1.39903 1.40602 1.42549 1.42808 1.45129 1.45405 1.45977 1.47003 1.47979 1.49593 1.50884 1.52850 1.53662 1.54374 1.55491 1.56546 1.57341 1.58801 1.59847 1.60900 1.62537 1.64024 1.66751 1.68972 1.70467 1.70612 1.72907 1.73114 1.75174 1.76213 1.77880 1.79560 1.81239 1.83022 1.86560 1.88089 1.93095 2.00100 2.01330 2.01523 2.01696 2.03073 2.08431 2.13970 2.16003 2.18134 2.20726 2.21879 2.22556 2.24254 2.25914 2.28258 2.30010 2.31681 2.32916 2.36365 2.37366 2.40270 2.40699 2.41927 2.44317 2.47680 2.49526 2.50295 2.52281 2.60515 2.63517 2.65238 2.65621 2.66558 2.67143 2.70654 2.71804 2.77359 2.79734 2.82345 2.83461 2.87232 2.89429 3.04788 3.06378 3.07299 3.08864 3.10316 3.11395 3.11810 3.12623 3.12916 3.13933 3.15347 3.16190 3.17094 3.18896 3.19055 3.22706 3.25097 3.27863 3.29063 3.29504 3.30148 3.30675 3.31894 3.32485 3.33555 3.36033 3.46863 3.62896 3.66270 3.68096 3.69069 3.70380 3.71154 3.73473 3.75920 3.76919 3.79160 3.80258 3.81051 3.82709 3.83501 3.84200 3.87546 3.87939 3.88320 3.89453 3.90413 3.90905 3.91630 3.92607 3.92966 3.93678 3.95595 3.97132 4.07991 4.23277 4.24754 4.38960 4.65815 4.68645 4.96194 4.97016 4.99358 4.99696 5.01026 5.01335 5.02367 5.04848 5.10247 5.32695 5.35203 5.37708 5.38680 5.39355 5.42911 5.45126 5.49628 5.56422 5.61794 5.63263 5.64349 5.65306 5.65951 5.68084 5.71767 5.72195 5.83702 6.32100 6.33428 6.39825 6.42882 6.43962 6.46786 6.49294 6.67906 6.70363 14.56810 49.86403 49.87571 49.88682 49.89486 49.90570 49.92537 49.94240 49.94824 49.96562 66.82162 66.83841 66.85984 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 0.934952 -0.420521 -0.370092 -0.345629 -0.874816 0.539221 0.533464 0.396492 0.344827 0.318082 -0.745342 0.377886 -0.657194 0.368440 0.434628 0.323490 -0.641193 0.353877 -0.751330 0.305549 -0.677334 0.300012 -0.600318 0.281000 0.294642 -0.631677 0.338451 0.327733 -0.669831 0.309534 0.302994 -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 0.934952 -0.420521 -0.370092 -0.345629 0.197869 0.067173 0.034736 0.057511 -0.049289 -0.059239 -0.024676 0.034508 -0.057303 0.00000 7.82972437e-01 -1.91075487e-02 1.02858784e+00 9.94212972e+01 -2.49976026e+00 9.41462428e+01 -2.04515746e+00 -7.51774616e-01 8.56110923e+01 0.0001 0.0004 0.0004 2.6302 3.6095 4.7316 22.1820 39.8416 56.6822 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 22.1680 39.8396 56.6818 63.1556 64.6015 75.0581 83.5121 90.3056 100.0568 113.5503 139.5735 159.2908 169.5017 180.6545 189.0698 193.5492 204.2265 211.0714 215.6259 220.5772 232.2991 269.8073 276.7804 288.0972 293.5784 303.6558 311.8301 336.8805 355.7289 358.3580 371.4019 394.4918 415.4699 467.3599 500.2936 507.5896 509.5608 520.7911 555.2956 562.5658 588.1812 618.0687 631.5021 667.0132 691.0679 732.0160 742.2908 751.5783 752.6132 783.2544 808.1973 866.1058 904.6535 961.2850 1018.3029 1044.5627 1054.2513 1088.5744 1267.7744 1386.7822 1616.3528 1633.8605 1636.4743 1643.9291 1683.0634 1689.2448 1700.6361 1719.4591 1808.2527 2036.1683 2849.0702 3206.9372 3321.1714 3552.2921 3557.7093 3614.7798 3626.1427 3638.9900 3650.5951 3671.4983 3702.3454 3703.8251 3718.9123 3876.8775 3880.2261 3883.4334 3891.3301 5.7063 10.7261 7.7856 6.6430 7.5186 6.3326 6.6037 7.5242 7.3992 8.2432 5.4854 5.2044 5.1911 4.7910 6.0572 5.6030 5.9939 5.5257 2.3339 5.4552 1.6162 5.3368 5.8779 2.2772 1.1900 6.6330 1.6020 1.0908 1.1572 1.1474 6.8155 1.4375 2.8061 1.0636 3.8388 1.6816 3.9045 3.3134 1.0675 1.1081 1.1226 1.0771 1.1081 1.0478 1.0454 1.0615 1.9750 1.7279 1.0928 1.0713 1.0754 1.0763 1.0814 6.4038 2.3483 1.9506 1.0999 3.1791 1.0990 1.1578 1.0805 1.0737 1.0794 1.0771 1.0729 1.0688 1.0719 1.0672 1.0545 1.1335 1.0728 1.0675 1.0664 1.0651 1.0615 1.0596 1.0499 1.0496 1.0602 1.0760 1.0578 1.0723 1.0759 1.0664 1.0702 1.0710 1.0729 0.0017 0.0100 0.0147 0.0156 0.0185 0.0210 0.0271 0.0362 0.0436 0.0626 0.0630 0.0778 0.0879 0.0921 0.1276 0.1237 0.1473 0.1450 0.0639 0.1564 0.0514 0.2289 0.2653 0.1114 0.0604 0.3604 0.0918 0.0729 0.0863 0.0868 0.5539 0.1318 0.2854 0.1369 0.5661 0.2553 0.5973 0.5295 0.1939 0.2066 0.2288 0.2424 0.2604 0.2747 0.2942 0.3351 0.6412 0.5751 0.3647 0.3872 0.4138 0.4757 0.5214 3.4865 1.4347 1.2540 0.7203 2.2196 1.0408 1.3118 1.6632 1.6888 1.7032 1.7150 1.7906 1.7969 1.8266 1.8590 2.0315 2.7689 5.1309 6.4684 6.9301 7.9184 7.9159 8.1575 8.1337 8.1894 8.3246 8.5454 8.5431 8.6666 8.7675 9.4431 9.4935 9.5167 9.5719 2.1815 1.0372 1.4073 1.4318 0.6483 1.3133 1.1551 1.9089 1.6959 1.0422 4.0586 5.6380 4.8000 6.6356 11.3187 1.2734 36.1314 22.7740 23.4711 7.2632 112.2173 28.2264 30.8731 40.4737 6.5636 18.2944 6.5398 14.1750 45.2661 117.4261 21.1560 71.9071 55.9314 50.1526 4.2708 2.8464 42.7657 29.5467 115.1356 53.5990 271.8085 23.2460 135.2688 100.5431 158.4485 126.1778 7.8392 149.8287 245.2376 156.2480 143.9605 48.1795 233.7187 239.9055 290.7817 443.6550 51.2570 254.8745 283.8746 53.6027 102.5961 110.9177 52.8112 83.5437 6.5364 26.4374 23.2624 82.3608 81.8150 2709.8365 1478.4562 923.0120 930.4514 435.6258 612.1990 340.1105 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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 CONF5 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 1099.7396064476 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) -0.0338599233 0.000000 1.425377 0.000000 1.402902 2.290371 0.000000 1.393280 2.295842 2.326238 0.000000 1.486897 2.383407 2.344758 2.341554 0.000000 2.123791 2.771654 2.534895 3.246789 1.016905 0.000000 2.162446 2.663304 3.305940 2.686546 1.069425 1.709721 0.000000 4.820696 4.163443 5.112485 6.094644 4.404199 3.725107 4.439222 0.000000 4.331899 3.185560 4.638505 5.461986 4.590970 4.265950 4.691408 2.164581 0.000000 4.265623 4.207531 3.290203 5.495583 4.692110 4.124416 5.550121 4.321545 4.046247 0.000000 3.342307 3.466881 4.616579 3.571710 2.469731 2.981028 1.401300 4.826365 5.110616 6.741333 0.000000 3.401770 3.460656 4.775654 3.286594 2.897702 3.615183 1.927300 5.497336 5.439391 7.170400 0.978751 0.000000 3.442583 3.778170 3.419034 4.708980 2.577045 1.561638 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4.292124 4.940322 4.599078 3.635071 4.876835 2.842246 3.226850 3.996392 4.750090 4.583111 4.531442 4.707335 5.637591 4.677281 2.871195 3.174782 1.935456 0.000000 4.659254 3.263100 5.451217 5.214474 5.201881 5.375265 4.956316 4.322132 2.604796 6.069499 4.898836 4.772926 5.884682 5.560735 4.298135 5.788540 3.577318 3.970636 4.897811 5.600313 5.323619 5.230236 4.908161 5.780950 4.935104 3.561716 3.985957 2.598086 0.962189 0.000000 3.125471 1.746749 3.961611 3.820028 3.686114 3.896063 3.567808 3.708243 2.261606 4.994771 3.809107 3.772844 4.566285 4.408530 3.386286 4.497299 3.090987 3.190343 4.207800 5.067878 4.163235 3.926646 4.030711 4.971415 3.861236 3.093071 3.421334 2.299955 0.974448 1.556401 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:-1.2061,-1.3474,.0582;-.6472,-.5566,1.1041;-.587,-2.6061,.0835;-2.586,-1.4259,.2343;-.9279,-.7131,-1.2575;.0362,-.7903,-1.5718;-1.261,.2996,-1.342;2.9593,1.0656,-.198;2.2075,.6771,1.7943;2.6135,-3.1675,.6;-1.687,1.6342,-1.3735;-2.4697,1.6952,-.7891;1.5477,-.8796,-1.9541;2.009,-.0243,-1.8386;-.9688,2.1988,-.9901;1.9674,-1.4846,-1.3191;2.9139,.2639,1.2675;2.6488,-.6635,1.1366;2.7766,1.4631,-1.0929;3.597,1.8533,-1.4095;2.1252,-2.3601,.4112;1.1779,-2.5848,.4744;-3.7393,1.1253,.3894;-4.6849,1.1882,.2265;-3.5388,.1781,.4686;.4364,2.8878,-.2964;1.2567,2.5461,-.6955;.4976,2.6342,.6397;.5696,1.5448,2.2378;.2845,1.8459,3.1061;-.0418,.8357,1.9679; 0.5442975 0.4143303 0.3287082 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 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99666528414 -1012.99666528 1 1.009879337219e+03 -4.601425603800e+03 1.478843854772e+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. PT91.100S Thu Sep 29 21:01:59 2022 -24.65967 -24.65839 -24.65505 -19.16578 -19.16248 -19.16231 -19.14866 -19.14377 -19.13782 -19.13239 -19.13058 -19.12102 -6.87696 -1.21582 -1.17393 -1.16979 -1.06594 -1.05521 -1.05195 -1.04108 -1.03529 -1.02616 -1.02009 -1.01522 -1.00519 -0.60537 -0.58799 -0.58302 -0.57765 -0.56570 -0.56174 -0.55040 -0.54677 -0.54556 -0.53724 -0.53215 -0.51446 -0.50848 -0.45783 -0.44725 -0.44084 -0.43592 -0.43008 -0.42616 -0.41892 -0.41364 -0.40558 -0.40396 -0.40211 -0.38850 -0.38391 -0.37985 -0.37162 -0.35982 -0.35488 -0.34374 -0.33936 -0.33612 -0.33211 -0.33065 -0.31695 -0.01967 -0.00020 0.01350 0.01771 0.04803 0.05002 0.07072 0.07539 0.07912 0.08800 0.09502 0.10001 0.11220 0.11626 0.12704 0.13635 0.13784 0.14174 0.14718 0.15397 0.16009 0.16692 0.16814 0.17340 0.17919 0.18794 0.18954 0.19283 0.20234 0.20591 0.20937 0.21697 0.22200 0.22643 0.22976 0.23617 0.24088 0.24425 0.24583 0.24791 0.24929 0.25637 0.26648 0.26870 0.27081 0.27356 0.27941 0.28578 0.29308 0.29628 0.29985 0.30948 0.31228 0.32260 0.32486 0.33565 0.34594 0.35672 0.36063 0.37180 0.37930 0.38431 0.39405 0.41188 0.42607 0.42873 0.44362 0.45739 0.46489 0.48189 0.48521 0.49213 0.50338 0.51074 0.51828 0.52199 0.52953 0.54293 0.54412 0.55444 0.56274 0.57250 0.58038 0.59078 0.59286 0.59491 0.61356 0.62556 0.63117 0.64743 0.65549 0.66022 0.68435 0.69112 0.70945 0.78435 0.91355 0.93004 0.94590 0.94948 0.96055 0.96742 0.97167 0.97587 0.99197 0.99788 1.00605 1.01303 1.02233 1.02730 1.03322 1.03995 1.04496 1.05155 1.06059 1.06281 1.07363 1.07720 1.10158 1.10665 1.10940 1.11390 1.12294 1.15507 1.18162 1.22348 1.24058 1.24982 1.26156 1.27080 1.28182 1.28508 1.29759 1.31066 1.31187 1.33396 1.34721 1.35181 1.35389 1.35786 1.36329 1.36900 1.38107 1.38953 1.39517 1.39903 1.40602 1.42549 1.42808 1.45129 1.45405 1.45977 1.47003 1.47979 1.49593 1.50884 1.52850 1.53662 1.54374 1.55491 1.56546 1.57341 1.58801 1.59847 1.60900 1.62537 1.64024 1.66751 1.68972 1.70467 1.70612 1.72907 1.73114 1.75174 1.76213 1.77880 1.79560 1.81239 1.83022 1.86560 1.88089 1.93095 2.00100 2.01330 2.01523 2.01696 2.03073 2.08431 2.13970 2.16003 2.18134 2.20726 2.21879 2.22556 2.24254 2.25914 2.28258 2.30010 2.31681 2.32916 2.36365 2.37366 2.40270 2.40699 2.41927 2.44317 2.47680 2.49526 2.50295 2.52281 2.60515 2.63517 2.65238 2.65621 2.66558 2.67143 2.70654 2.71804 2.77359 2.79734 2.82345 2.83461 2.87232 2.89429 3.04788 3.06378 3.07299 3.08864 3.10316 3.11395 3.11810 3.12623 3.12916 3.13933 3.15347 3.16190 3.17094 3.18896 3.19055 3.22706 3.25097 3.27863 3.29063 3.29504 3.30148 3.30675 3.31894 3.32485 3.33555 3.36032 3.46863 3.62896 3.66270 3.68096 3.69069 3.70380 3.71154 3.73473 3.75920 3.76919 3.79160 3.80258 3.81051 3.82710 3.83501 3.84200 3.87546 3.87939 3.88320 3.89453 3.90413 3.90905 3.91630 3.92607 3.92966 3.93678 3.95595 3.97132 4.07991 4.23278 4.24754 4.38960 4.65815 4.68645 4.96194 4.97016 4.99358 4.99696 5.01026 5.01335 5.02367 5.04848 5.10247 5.32695 5.35203 5.37708 5.38680 5.39355 5.42911 5.45126 5.49628 5.56422 5.61794 5.63263 5.64349 5.65306 5.65951 5.68084 5.71767 5.72195 5.83702 6.32100 6.33428 6.39825 6.42882 6.43962 6.46786 6.49294 6.67906 6.70363 14.56810 49.86403 49.87571 49.88682 49.89486 49.90570 49.92537 49.94240 49.94824 49.96562 66.82162 66.83841 66.85984 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 0.934952 -0.420521 -0.370092 -0.345629 -0.874816 0.539221 0.533465 0.396492 0.344828 0.318083 -0.745341 0.377886 -0.657194 0.368440 0.434628 0.323490 -0.641193 0.353877 -0.751330 0.305549 -0.677334 0.300012 -0.600318 0.281000 0.294643 -0.631677 0.338451 0.327733 -0.669830 0.309534 0.302994 -0.00000 1.9901 -0.0486 2.6144 3.2860 -64.5271 -82.5089 -80.4764 -7.4047 -4.5442 0.9245 11.3104 -6.6715 -4.6389 -7.4047 -4.5442 0.9245 -50.6751 -53.9599 51.7279 45.9992 15.2284 -24.6487 2.8161 18.1215 22.2728 -17.7238 -1489.1735 -1406.5039 -678.3568 -64.3973 -113.4505 -104.3212 -2.9039 -14.5663 48.8614 -461.7098 -502.4318 -326.4887 -65.4933 4.5972 35.3844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-073 LAMSABHI 29-Sep-2022 0 Wavefunction 9Agua-BF3 CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9966653 RMSD=3.782e-09 Dipole=0.8302093,0.8050538,0.5779644 Quadrupole=-1.1484958,-0.9366597,2.0851555,5.446436,-4.4531569,-6.5598878 PG=C01 [X(B1F3H18O9)] 0 0.5765965439 -1.6182715651 0.0642307396 0 0.7007469407 -0.5826576406 1.0357193249 0 1.8041325186 -1.7402136135 -0.6039155125 0 0.1945571754 -2.7969157237 0.7014697887 0 -0.4661760914 -1.2538654055 -0.9311057645 0 -0.1924597543 -0.5269851425 -1.5874751792 0 -1.4223935758 -1.0261263633 -0.5098541315 0 0.1788860764 3.1017044022 -0.8317376864 0 1.1868585232 2.5654651618 1.0072432872 0 3.729441259 0.7493095686 -1.5635485059 0 -2.6376760315 -0.7031188154 0.1085275222 0 -2.6940607864 -1.244801784 0.92176403 0 0.2673152263 0.6454601667 -2.5108893195 0 -0.161035455 1.4925839884 -2.2732177215 0 -2.60779207 0.2512633091 0.3729336956 0 1.2157501605 0.7832561092 -2.3464022337 0 1.5160373712 2.870009224 0.1434278687 0 2.0681650561 2.1490441878 -0.2069848092 0 -0.647152806 3.0181676304 -1.3820705673 0 -0.7924804643 3.8640874603 -1.8165990633 0 2.8206051982 0.7247176142 -1.2481335082 0 2.6621083179 -0.1810910805 -0.9221421052 0 -2.1513272063 -2.4332664043 2.1939532773 0 -2.6454444663 -3.2233825958 2.4311414177 0 -1.2996455582 -2.7399867651 1.8415346768 0 -2.255052614 1.8960584361 0.6906386871 0 -1.8737628798 2.3526040242 -0.0807630022 0 -1.5668353961 1.9572774809 1.3739866408 0 0.104979776 1.6963528432 2.3136369897 0 0.1956550807 1.740788775 3.2705122155 0 0.2850525552 0.7746871679 2.0535325947 Gaussian 16 29-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:.5766,-1.6183,.0642;.7007,-.5827,1.0357;1.8041,-1.7402,-.6039;.1946,-2.7969,.7015;-.4662,-1.2539,-.9311;-.1925,-.527,-1.5875;-1.4224,-1.0261,-.5099;.1789,3.1017,-.8317;1.1869,2.5655,1.0072;3.7294,.7493,-1.5635;-2.6377,-.7031,.1085;-2.6941,-1.2448,.9218;.2673,.6455,-2.5109;-.161,1.4926,-2.2732;-2.6078,.2513,.3729;1.2158,.7833,-2.3464;1.516,2.87,.1434;2.0682,2.149,-.207;-.6472,3.0182,-1.3821;-.7925,3.8641,-1.8166;2.8206,.7247,-1.2481;2.6621,-.1811,-.9221;-2.1513,-2.4333,2.194;-2.6454,-3.2234,2.4311;-1.2996,-2.74,1.8415;-2.2551,1.8961,.6906;-1.8738,2.3526,-.0808;-1.5668,1.9573,1.374;.105,1.6964,2.3136;.1957,1.7408,3.2705;.2851,.7747,2.0535; 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 CONF5 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 1099.7396064476 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) -0.0338599233 0.000000 1.425377 0.000000 1.402902 2.290371 0.000000 1.393280 2.295842 2.326238 0.000000 1.486897 2.383407 2.344758 2.341554 0.000000 2.123791 2.771654 2.534895 3.246789 1.016905 0.000000 2.162446 2.663304 3.305940 2.686546 1.069425 1.709721 0.000000 4.820696 4.163443 5.112485 6.094644 4.404199 3.725107 4.439222 0.000000 4.331899 3.185560 4.638505 5.461986 4.590970 4.265950 4.691408 2.164581 0.000000 4.265623 4.207531 3.290203 5.495583 4.692110 4.124416 5.550121 4.321545 4.046247 0.000000 3.342307 3.466881 4.616579 3.571710 2.469731 2.981028 1.401300 4.826365 5.110616 6.741333 0.000000 3.401770 3.460656 4.775654 3.286594 2.897702 3.615183 1.927300 5.497336 5.439391 7.170400 0.978751 0.000000 3.442583 3.778170 3.419034 4.708980 2.577045 1.561638 3.107002 2.976660 4.112084 3.590899 4.137509 4.911817 0.000000 3.960453 3.999795 4.135146 5.232114 3.072029 2.133047 3.323308 2.186934 3.705309 4.023916 4.077692 4.910948 0.978566 0.000000 3.705508 3.475793 4.938147 4.153612 2.924457 3.206666 1.953512 4.164351 4.489683 6.645189 0.990782 1.595891 4.091218 3.811773 0.000000 3.462225 3.683707 3.122556 4.811444 2.996966 2.067791 3.688709 2.957110 3.797900 2.632994 4.804673 5.484574 0.972406 1.550497 4.722000 0.000000 4.586228 3.658113 4.679282 5.845662 4.700014 4.177865 4.923518 1.671109 0.973285 3.508603 5.479215 5.938215 3.681484 3.248084 4.890447 3.262509 0.000000 4.060912 3.297930 3.918366 5.366397 4.304304 3.765277 4.728365 2.206185 1.557067 2.561125 5.511744 5.955759 3.288130 3.109597 5.079611 2.677517 0.973357 0.000000 5.008584 4.541859 5.408929 6.234165 4.299580 3.580090 4.209284 0.996085 3.045876 4.933075 4.475716 5.260266 2.782126 1.832446 3.818364 3.065155 2.651130 3.083691 0.000000 5.955515 5.489899 6.294537 7.189150 5.204230 4.437797 5.100840 1.579472 3.684873 5.496695 5.288689 6.100442 3.459013 2.496248 4.598033 3.715535 3.187342 3.703448 0.962037 0.000000 3.499639 3.379203 2.743013 4.806140 3.849445 3.280316 4.649037 3.578007 3.338294 0.962328 5.802765 6.244918 2.849583 3.245088 5.685025 1.945554 2.870647 1.918036 4.159711 4.820081 0.000000 2.718047 2.800253 1.807831 3.945562 3.307127 2.951418 4.191327 4.117197 3.666396 1.554428 5.424252 5.763681 2.990374 3.549188 5.443896 2.247317 3.429013 2.508735 4.625797 5.394229 0.975644 0.000000 3.555489 3.591739 4.894288 2.804090 3.741218 4.665862 3.134001 6.724627 6.126915 7.670140 2.752989 1.823588 6.120779 6.271298 3.275847 6.503696 6.766014 6.675791 6.690936 7.588653 6.822092 6.160479 0.000000 4.308155 4.485268 5.586600 3.352499 4.464629 5.425585 3.869528 7.657020 7.086945 8.507585 3.427291 2.489049 6.919233 7.109404 4.038663 7.333955 7.725347 7.618451 7.582262 8.468117 7.681293 6.976401 0.961610 0.000000 2.817328 3.050406 4.075931 1.880327 3.254345 4.228634 2.912287 6.592253 5.918324 7.004391 2.990396 2.241863 5.732383 6.011845 3.579890 6.023228 6.502591 6.280223 6.631268 7.566568 6.206987 5.466384 0.971410 1.546765 0.000000 4.556439 3.872966 5.601368 5.293837 3.968898 3.913468 3.267058 3.113723 3.520667 6.496965 2.690906 3.179803 4.263346 3.651321 1.711932 4.744304 3.933083 4.422662 2.853173 3.506921 5.558163 5.576207 4.584078 5.421294 4.871373 0.000000 4.668312 4.060837 5.527365 5.604230 3.963711 3.659098 3.435647 2.310516 3.255222 6.013743 3.155445 3.823516 3.661157 2.912031 2.271623 4.140177 3.436381 3.949198 1.908127 2.543006 5.103906 5.263236 5.306216 6.164153 5.473511 0.974103 0.000000 4.369704 3.421641 5.380238 5.114405 4.103211 4.102527 3.531348 3.036853 2.843804 6.175666 3.134612 3.424683 4.491908 3.936282 2.235214 4.791910 3.442595 3.968561 3.093082 3.796760 5.257790 5.265814 4.504537 5.396315 4.728032 0.971779 1.538436 0.000000 4.033483 2.679907 4.817595 4.774575 4.422484 4.500042 4.209141 3.445846 1.905907 5.391306 4.259358 4.292124 4.940322 4.599078 3.635071 4.876835 2.842246 3.226850 3.996392 4.750090 4.583111 4.531442 4.707335 5.637591 4.677281 2.871195 3.174782 1.935456 0.000000 4.659254 3.263100 5.451217 5.214474 5.201881 5.375265 4.956316 4.322132 2.604796 6.069499 4.898836 4.772926 5.884682 5.560735 4.298135 5.788540 3.577318 3.970636 4.897811 5.600313 5.323619 5.230236 4.908161 5.780950 4.935104 3.561716 3.985957 2.598086 0.962189 0.000000 3.125471 1.746749 3.961611 3.820028 3.686114 3.896063 3.567808 3.708243 2.261606 4.994771 3.809107 3.772844 4.566285 4.408530 3.386286 4.497299 3.090987 3.190343 4.207800 5.067878 4.163235 3.926646 4.030711 4.971415 3.861236 3.093071 3.421334 2.299955 0.974448 1.556401 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:-1.2061,-1.3474,.0582;-.6472,-.5566,1.1041;-.587,-2.6061,.0835;-2.586,-1.4259,.2343;-.9279,-.7131,-1.2575;.0362,-.7903,-1.5718;-1.261,.2996,-1.342;2.9593,1.0656,-.198;2.2075,.6771,1.7943;2.6135,-3.1675,.6;-1.687,1.6342,-1.3735;-2.4697,1.6952,-.7891;1.5477,-.8796,-1.9541;2.009,-.0243,-1.8386;-.9688,2.1988,-.9901;1.9674,-1.4846,-1.3191;2.9139,.2639,1.2675;2.6488,-.6635,1.1366;2.7766,1.4631,-1.0929;3.597,1.8533,-1.4095;2.1252,-2.3601,.4112;1.1779,-2.5848,.4744;-3.7393,1.1253,.3894;-4.6849,1.1882,.2265;-3.5388,.1781,.4686;.4364,2.8878,-.2964;1.2567,2.5461,-.6955;.4976,2.6342,.6397;.5696,1.5448,2.2378;.2845,1.8459,3.1061;-.0418,.8357,1.9679; 0.5442975 0.4143303 0.3287082 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 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99666528414 -1012.99666528 1 1.009879337219e+03 -4.601425603800e+03 1.478843854772e+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 7.3645 168.35 0.0144 0.000 61 62 0.68184 61 63 0.12463 -1012.72602647 2 Singlet-A 7.6195 162.72 0.0350 0.000 58 62 -0.10835 60 62 0.68512 3 Singlet-A 7.8065 158.82 0.0147 0.000 58 62 -0.43118 58 63 0.10682 59 62 0.51038 4 Singlet-A 7.8349 158.25 0.0403 0.000 57 63 0.10935 58 62 0.51352 59 62 0.39509 59 63 0.17111 5 Singlet-A 7.9368 156.21 0.0194 0.000 56 62 -0.11106 57 62 0.51417 57 63 0.32024 57 64 -0.19156 59 62 -0.12467 59 63 0.13114 59 64 -0.10434 61 63 -0.10328 6 Singlet-A 8.0096 154.79 0.0526 0.000 56 62 0.62372 56 64 0.10122 56 65 -0.19455 61 63 -0.16682 7 Singlet-A 8.0389 154.23 0.0109 0.000 56 62 0.14437 57 62 0.10182 61 62 -0.12064 61 63 0.64944 8 Singlet-A 8.1412 152.29 0.0486 0.000 55 62 0.62051 55 63 0.17697 55 64 0.16666 55 65 0.11077 9 Singlet-A 8.2011 151.18 0.0416 0.000 54 62 0.60435 54 63 -0.26871 55 62 -0.10101 55 63 0.10904 10 Singlet-A 8.3045 149.30 0.0113 0.000 57 62 -0.34334 57 63 0.14214 57 64 -0.15832 59 62 -0.20782 59 63 0.42201 59 64 -0.18841 60 63 0.11422 61 64 -0.19852 11 Singlet-A 8.3328 148.79 0.0013 0.000 57 62 0.15274 60 63 0.60168 60 64 0.18978 61 64 -0.20536 12 Singlet-A 8.3546 148.40 0.0003 0.000 57 62 -0.22643 57 63 0.19228 57 64 -0.11912 59 63 -0.10618 60 63 0.23091 61 64 0.49589 61 65 0.24799 13 Singlet-A 8.3571 148.36 0.0046 0.000 60 63 -0.10161 61 62 0.10278 61 64 -0.28579 61 65 0.60422 14 Singlet-A 8.4749 146.30 0.0054 0.000 57 62 0.13684 57 63 -0.33881 57 64 0.15759 58 63 -0.16191 59 63 0.44103 61 64 0.24397 61 65 0.19500 15 Singlet-A 8.5145 145.62 0.0026 0.000 57 63 -0.16032 58 62 0.10576 58 63 0.64064 58 64 0.10912 16 Singlet-A 8.6556 143.24 0.0343 0.000 60 64 -0.30805 60 65 0.60867 17 Singlet-A 8.7279 142.06 0.0303 0.000 56 62 0.23541 56 63 0.17674 56 64 -0.20932 56 65 0.52175 56 66 0.13845 59 65 0.13884 18 Singlet-A 8.7534 141.64 0.0028 0.000 57 63 0.15868 59 63 0.16647 59 64 0.61595 59 65 0.15613 19 Singlet-A 8.8011 140.87 0.0061 0.000 53 62 0.39594 56 63 -0.36367 56 64 -0.13524 56 65 0.11666 58 64 0.21127 58 65 -0.30109 59 65 0.10680 20 Singlet-A 8.8051 140.81 0.0041 0.000 52 62 0.12135 56 63 0.48463 56 64 0.10431 58 64 0.22466 58 65 -0.32670 59 64 -0.11383 60 64 0.18413 PT6361.600S Thu Sep 29 21:15:51 2022 -24.65967 -24.65839 -24.65505 -19.16578 -19.16248 -19.16231 -19.14866 -19.14377 -19.13782 -19.13239 -19.13058 -19.12102 -6.87696 -1.21582 -1.17393 -1.16979 -1.06594 -1.05521 -1.05195 -1.04108 -1.03529 -1.02616 -1.02009 -1.01522 -1.00519 -0.60537 -0.58799 -0.58302 -0.57765 -0.56570 -0.56174 -0.55040 -0.54677 -0.54556 -0.53724 -0.53215 -0.51446 -0.50848 -0.45783 -0.44725 -0.44084 -0.43592 -0.43008 -0.42616 -0.41892 -0.41364 -0.40558 -0.40396 -0.40211 -0.38850 -0.38391 -0.37985 -0.37162 -0.35982 -0.35488 -0.34374 -0.33936 -0.33612 -0.33211 -0.33065 -0.31695 -0.01967 -0.00020 0.01350 0.01771 0.04803 0.05002 0.07072 0.07539 0.07912 0.08800 0.09502 0.10001 0.11220 0.11626 0.12704 0.13635 0.13784 0.14174 0.14718 0.15397 0.16009 0.16692 0.16814 0.17340 0.17919 0.18794 0.18954 0.19283 0.20234 0.20591 0.20937 0.21697 0.22200 0.22643 0.22976 0.23617 0.24088 0.24425 0.24583 0.24791 0.24929 0.25637 0.26648 0.26870 0.27081 0.27356 0.27941 0.28578 0.29308 0.29628 0.29985 0.30948 0.31228 0.32260 0.32486 0.33565 0.34594 0.35672 0.36063 0.37180 0.37930 0.38431 0.39405 0.41188 0.42607 0.42873 0.44362 0.45739 0.46489 0.48189 0.48521 0.49213 0.50338 0.51074 0.51828 0.52199 0.52953 0.54293 0.54412 0.55444 0.56274 0.57250 0.58038 0.59078 0.59286 0.59491 0.61356 0.62556 0.63117 0.64743 0.65549 0.66022 0.68435 0.69112 0.70945 0.78435 0.91355 0.93004 0.94590 0.94948 0.96055 0.96742 0.97167 0.97587 0.99197 0.99788 1.00605 1.01303 1.02233 1.02730 1.03322 1.03995 1.04496 1.05155 1.06059 1.06281 1.07363 1.07720 1.10158 1.10665 1.10940 1.11390 1.12294 1.15507 1.18162 1.22348 1.24058 1.24982 1.26156 1.27080 1.28182 1.28508 1.29759 1.31066 1.31187 1.33396 1.34721 1.35181 1.35389 1.35786 1.36329 1.36900 1.38107 1.38953 1.39517 1.39903 1.40602 1.42549 1.42808 1.45129 1.45405 1.45977 1.47003 1.47979 1.49593 1.50884 1.52850 1.53662 1.54374 1.55491 1.56546 1.57341 1.58801 1.59847 1.60900 1.62537 1.64024 1.66751 1.68972 1.70467 1.70612 1.72907 1.73114 1.75174 1.76213 1.77880 1.79560 1.81239 1.83022 1.86560 1.88089 1.93095 2.00100 2.01330 2.01523 2.01696 2.03073 2.08431 2.13970 2.16003 2.18134 2.20726 2.21879 2.22556 2.24254 2.25914 2.28258 2.30010 2.31681 2.32916 2.36365 2.37366 2.40270 2.40699 2.41927 2.44317 2.47680 2.49526 2.50295 2.52281 2.60515 2.63517 2.65238 2.65621 2.66558 2.67143 2.70654 2.71804 2.77359 2.79734 2.82345 2.83461 2.87232 2.89429 3.04788 3.06378 3.07299 3.08864 3.10316 3.11395 3.11810 3.12623 3.12916 3.13933 3.15347 3.16190 3.17094 3.18896 3.19055 3.22706 3.25097 3.27863 3.29063 3.29504 3.30148 3.30675 3.31894 3.32485 3.33555 3.36032 3.46863 3.62896 3.66270 3.68096 3.69069 3.70380 3.71154 3.73473 3.75920 3.76919 3.79160 3.80258 3.81051 3.82710 3.83501 3.84200 3.87546 3.87939 3.88320 3.89453 3.90413 3.90905 3.91630 3.92607 3.92966 3.93678 3.95595 3.97132 4.07991 4.23278 4.24754 4.38960 4.65815 4.68645 4.96194 4.97016 4.99358 4.99696 5.01026 5.01335 5.02367 5.04848 5.10247 5.32695 5.35203 5.37708 5.38680 5.39355 5.42911 5.45126 5.49628 5.56422 5.61794 5.63263 5.64349 5.65306 5.65951 5.68084 5.71767 5.72195 5.83702 6.32100 6.33428 6.39825 6.42882 6.43962 6.46786 6.49294 6.67906 6.70363 14.56810 49.86403 49.87571 49.88682 49.89486 49.90570 49.92537 49.94240 49.94824 49.96562 66.82162 66.83841 66.85984 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 0.934952 -0.420521 -0.370092 -0.345629 -0.874816 0.539221 0.533465 0.396492 0.344828 0.318083 -0.745341 0.377886 -0.657194 0.368440 0.434628 0.323490 -0.641193 0.353877 -0.751330 0.305549 -0.677334 0.300012 -0.600318 0.281000 0.294643 -0.631677 0.338451 0.327733 -0.669830 0.309534 0.302994 -0.00000 1.9901 -0.0486 2.6144 3.2860 -64.5271 -82.5089 -80.4764 -7.4047 -4.5442 0.9245 11.3104 -6.6715 -4.6389 -7.4047 -4.5442 0.9245 -50.6751 -53.9599 51.7279 45.9992 15.2284 -24.6487 2.8161 18.1215 22.2728 -17.7238 -1489.1735 -1406.5039 -678.3568 -64.3973 -113.4505 -104.3212 -2.9039 -14.5663 48.8614 -461.7098 -502.4318 -326.4887 -65.4933 4.5972 35.3844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-073 LAMSABHI 29-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9966653 RMSD=3.782e-09 PG=C01 [X(B1F3H18O9)] 0 0.5765965439 -1.6182715651 0.0642307396 0 0.7007469407 -0.5826576406 1.0357193249 0 1.8041325186 -1.7402136135 -0.6039155125 0 0.1945571754 -2.7969157237 0.7014697887 0 -0.4661760914 -1.2538654055 -0.9311057645 0 -0.1924597543 -0.5269851425 -1.5874751792 0 -1.4223935758 -1.0261263633 -0.5098541315 0 0.1788860764 3.1017044022 -0.8317376864 0 1.1868585232 2.5654651618 1.0072432872 0 3.729441259 0.7493095686 -1.5635485059 0 -2.6376760315 -0.7031188154 0.1085275222 0 -2.6940607864 -1.244801784 0.92176403 0 0.2673152263 0.6454601667 -2.5108893195 0 -0.161035455 1.4925839884 -2.2732177215 0 -2.60779207 0.2512633091 0.3729336956 0 1.2157501605 0.7832561092 -2.3464022337 0 1.5160373712 2.870009224 0.1434278687 0 2.0681650561 2.1490441878 -0.2069848092 0 -0.647152806 3.0181676304 -1.3820705673 0 -0.7924804643 3.8640874603 -1.8165990633 0 2.8206051982 0.7247176142 -1.2481335082 0 2.6621083179 -0.1810910805 -0.9221421052 0 -2.1513272063 -2.4332664043 2.1939532773 0 -2.6454444663 -3.2233825958 2.4311414177 0 -1.2996455582 -2.7399867651 1.8415346768 0 -2.255052614 1.8960584361 0.6906386871 0 -1.8737628798 2.3526040242 -0.0807630022 0 -1.5668353961 1.9572774809 1.3739866408 0 0.104979776 1.6963528432 2.3136369897 0 0.1956550807 1.740788775 3.2705122155 0 0.2850525552 0.7746871679 2.0535325947 Gaussian 16 29-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:.5766,-1.6183,.0642;.7007,-.5827,1.0357;1.8041,-1.7402,-.6039;.1946,-2.7969,.7015;-.4662,-1.2539,-.9311;-.1925,-.527,-1.5875;-1.4224,-1.0261,-.5099;.1789,3.1017,-.8317;1.1869,2.5655,1.0072;3.7294,.7493,-1.5635;-2.6377,-.7031,.1085;-2.6941,-1.2448,.9218;.2673,.6455,-2.5109;-.161,1.4926,-2.2732;-2.6078,.2513,.3729;1.2158,.7833,-2.3464;1.516,2.87,.1434;2.0682,2.149,-.207;-.6472,3.0182,-1.3821;-.7925,3.8641,-1.8166;2.8206,.7247,-1.2481;2.6621,-.1811,-.9221;-2.1513,-2.4333,2.194;-2.6454,-3.2234,2.4311;-1.2996,-2.74,1.8415;-2.2551,1.8961,.6906;-1.8738,2.3526,-.0808;-1.5668,1.9573,1.374;.105,1.6964,2.3136;.1957,1.7408,3.2705;.2851,.7747,2.0535; 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 CONF5 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 1099.7396064476 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) -0.0338599233 0.000000 1.425377 0.000000 1.402902 2.290371 0.000000 1.393280 2.295842 2.326238 0.000000 1.486897 2.383407 2.344758 2.341554 0.000000 2.123791 2.771654 2.534895 3.246789 1.016905 0.000000 2.162446 2.663304 3.305940 2.686546 1.069425 1.709721 0.000000 4.820696 4.163443 5.112485 6.094644 4.404199 3.725107 4.439222 0.000000 4.331899 3.185560 4.638505 5.461986 4.590970 4.265950 4.691408 2.164581 0.000000 4.265623 4.207531 3.290203 5.495583 4.692110 4.124416 5.550121 4.321545 4.046247 0.000000 3.342307 3.466881 4.616579 3.571710 2.469731 2.981028 1.401300 4.826365 5.110616 6.741333 0.000000 3.401770 3.460656 4.775654 3.286594 2.897702 3.615183 1.927300 5.497336 5.439391 7.170400 0.978751 0.000000 3.442583 3.778170 3.419034 4.708980 2.577045 1.561638 3.107002 2.976660 4.112084 3.590899 4.137509 4.911817 0.000000 3.960453 3.999795 4.135146 5.232114 3.072029 2.133047 3.323308 2.186934 3.705309 4.023916 4.077692 4.910948 0.978566 0.000000 3.705508 3.475793 4.938147 4.153612 2.924457 3.206666 1.953512 4.164351 4.489683 6.645189 0.990782 1.595891 4.091218 3.811773 0.000000 3.462225 3.683707 3.122556 4.811444 2.996966 2.067791 3.688709 2.957110 3.797900 2.632994 4.804673 5.484574 0.972406 1.550497 4.722000 0.000000 4.586228 3.658113 4.679282 5.845662 4.700014 4.177865 4.923518 1.671109 0.973285 3.508603 5.479215 5.938215 3.681484 3.248084 4.890447 3.262509 0.000000 4.060912 3.297930 3.918366 5.366397 4.304304 3.765277 4.728365 2.206185 1.557067 2.561125 5.511744 5.955759 3.288130 3.109597 5.079611 2.677517 0.973357 0.000000 5.008584 4.541859 5.408929 6.234165 4.299580 3.580090 4.209284 0.996085 3.045876 4.933075 4.475716 5.260266 2.782126 1.832446 3.818364 3.065155 2.651130 3.083691 0.000000 5.955515 5.489899 6.294537 7.189150 5.204230 4.437797 5.100840 1.579472 3.684873 5.496695 5.288689 6.100442 3.459013 2.496248 4.598033 3.715535 3.187342 3.703448 0.962037 0.000000 3.499639 3.379203 2.743013 4.806140 3.849445 3.280316 4.649037 3.578007 3.338294 0.962328 5.802765 6.244918 2.849583 3.245088 5.685025 1.945554 2.870647 1.918036 4.159711 4.820081 0.000000 2.718047 2.800253 1.807831 3.945562 3.307127 2.951418 4.191327 4.117197 3.666396 1.554428 5.424252 5.763681 2.990374 3.549188 5.443896 2.247317 3.429013 2.508735 4.625797 5.394229 0.975644 0.000000 3.555489 3.591739 4.894288 2.804090 3.741218 4.665862 3.134001 6.724627 6.126915 7.670140 2.752989 1.823588 6.120779 6.271298 3.275847 6.503696 6.766014 6.675791 6.690936 7.588653 6.822092 6.160479 0.000000 4.308155 4.485268 5.586600 3.352499 4.464629 5.425585 3.869528 7.657020 7.086945 8.507585 3.427291 2.489049 6.919233 7.109404 4.038663 7.333955 7.725347 7.618451 7.582262 8.468117 7.681293 6.976401 0.961610 0.000000 2.817328 3.050406 4.075931 1.880327 3.254345 4.228634 2.912287 6.592253 5.918324 7.004391 2.990396 2.241863 5.732383 6.011845 3.579890 6.023228 6.502591 6.280223 6.631268 7.566568 6.206987 5.466384 0.971410 1.546765 0.000000 4.556439 3.872966 5.601368 5.293837 3.968898 3.913468 3.267058 3.113723 3.520667 6.496965 2.690906 3.179803 4.263346 3.651321 1.711932 4.744304 3.933083 4.422662 2.853173 3.506921 5.558163 5.576207 4.584078 5.421294 4.871373 0.000000 4.668312 4.060837 5.527365 5.604230 3.963711 3.659098 3.435647 2.310516 3.255222 6.013743 3.155445 3.823516 3.661157 2.912031 2.271623 4.140177 3.436381 3.949198 1.908127 2.543006 5.103906 5.263236 5.306216 6.164153 5.473511 0.974103 0.000000 4.369704 3.421641 5.380238 5.114405 4.103211 4.102527 3.531348 3.036853 2.843804 6.175666 3.134612 3.424683 4.491908 3.936282 2.235214 4.791910 3.442595 3.968561 3.093082 3.796760 5.257790 5.265814 4.504537 5.396315 4.728032 0.971779 1.538436 0.000000 4.033483 2.679907 4.817595 4.774575 4.422484 4.500042 4.209141 3.445846 1.905907 5.391306 4.259358 4.292124 4.940322 4.599078 3.635071 4.876835 2.842246 3.226850 3.996392 4.750090 4.583111 4.531442 4.707335 5.637591 4.677281 2.871195 3.174782 1.935456 0.000000 4.659254 3.263100 5.451217 5.214474 5.201881 5.375265 4.956316 4.322132 2.604796 6.069499 4.898836 4.772926 5.884682 5.560735 4.298135 5.788540 3.577318 3.970636 4.897811 5.600313 5.323619 5.230236 4.908161 5.780950 4.935104 3.561716 3.985957 2.598086 0.962189 0.000000 3.125471 1.746749 3.961611 3.820028 3.686114 3.896063 3.567808 3.708243 2.261606 4.994771 3.809107 3.772844 4.566285 4.408530 3.386286 4.497299 3.090987 3.190343 4.207800 5.067878 4.163235 3.926646 4.030711 4.971415 3.861236 3.093071 3.421334 2.299955 0.974448 1.556401 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:-1.2061,-1.3474,.0582;-.6472,-.5566,1.1041;-.587,-2.6061,.0835;-2.586,-1.4259,.2343;-.9279,-.7131,-1.2575;.0362,-.7903,-1.5718;-1.261,.2996,-1.342;2.9593,1.0656,-.198;2.2075,.6771,1.7943;2.6135,-3.1675,.6;-1.687,1.6342,-1.3735;-2.4697,1.6952,-.7891;1.5477,-.8796,-1.9541;2.009,-.0243,-1.8386;-.9688,2.1988,-.9901;1.9674,-1.4846,-1.3191;2.9139,.2639,1.2675;2.6488,-.6635,1.1366;2.7766,1.4631,-1.0929;3.597,1.8533,-1.4095;2.1252,-2.3601,.4112;1.1779,-2.5848,.4744;-3.7393,1.1253,.3894;-4.6849,1.1882,.2265;-3.5388,.1781,.4686;.4364,2.8878,-.2964;1.2567,2.5461,-.6955;.4976,2.6342,.6397;.5696,1.5448,2.2378;.2845,1.8459,3.1061;-.0418,.8357,1.9679; 0.5442975 0.4143303 0.3287082 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= 3.37D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00392556137 -1013.04692665096 -0.043001089598 -1013.04714877141 -0.000222120445 -1013.04743294521 -0.000284173800 -1013.04745084922 -0.000017904007 -1013.04745223832 -0.000001389107 -1013.04745234065 -0.000000102327 -1013.04745235690 -0.000000016253 -1013.04745235698 -0.000000000080 -1013.04745235719 -0.000000000211 -1013.04745236 10 1.009728943824e+03 -4.601664700377e+03 1.479182557671e+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. PT3181.300S Thu Sep 29 21:22:29 2022 -24.65680 -24.65472 -24.65227 -19.16322 -19.16003 -19.15918 -19.14707 -19.14222 -19.13686 -19.13137 -19.12976 -19.12078 -6.86519 -1.21066 -1.16967 -1.16521 -1.06230 -1.05184 -1.04870 -1.03851 -1.03248 -1.02382 -1.01785 -1.01277 -1.00335 -0.60069 -0.58435 -0.57933 -0.57391 -0.56298 -0.55874 -0.54799 -0.54445 -0.54327 -0.53391 -0.52967 -0.51015 -0.50466 -0.45641 -0.44566 -0.43872 -0.43375 -0.42870 -0.42404 -0.41748 -0.41237 -0.40394 -0.40305 -0.40067 -0.38746 -0.38204 -0.37918 -0.37036 -0.35802 -0.35337 -0.34278 -0.33849 -0.33554 -0.33149 -0.33014 -0.31717 -0.01905 0.00014 0.01311 0.01690 0.04700 0.04881 0.06996 0.07465 0.07853 0.08735 0.09425 0.09896 0.11116 0.11649 0.12594 0.13474 0.13624 0.14083 0.14531 0.15274 0.15879 0.16491 0.16633 0.17232 0.17704 0.18567 0.18727 0.18924 0.19966 0.20236 0.20593 0.21289 0.21615 0.22183 0.22460 0.23110 0.23270 0.23661 0.23962 0.24379 0.24508 0.25382 0.25965 0.26299 0.26433 0.26823 0.27212 0.27647 0.28252 0.28795 0.29258 0.29808 0.30216 0.30548 0.31408 0.32839 0.33475 0.33946 0.34783 0.36578 0.36999 0.37497 0.38248 0.38921 0.39916 0.41074 0.41383 0.42905 0.43733 0.43948 0.44412 0.45458 0.45779 0.47763 0.48325 0.48917 0.49394 0.49849 0.50670 0.51096 0.51498 0.52480 0.52965 0.53789 0.54272 0.55824 0.56019 0.56580 0.57810 0.58688 0.59223 0.60015 0.60997 0.62814 0.64119 0.64550 0.64825 0.65770 0.66362 0.66847 0.67879 0.68163 0.69229 0.69873 0.70562 0.71584 0.73021 0.73865 0.74162 0.75790 0.76770 0.77511 0.78384 0.80180 0.80366 0.81513 0.82292 0.82667 0.82986 0.83824 0.84366 0.85053 0.85823 0.86488 0.87564 0.88429 0.89008 0.90136 0.90284 0.91060 0.92156 0.92692 0.93518 0.94131 0.94692 0.95333 0.96208 0.97282 0.98085 0.98675 0.99145 0.99749 1.00158 1.00697 1.01328 1.01697 1.02435 1.02853 1.03343 1.04307 1.04839 1.06315 1.06560 1.07596 1.08244 1.08403 1.09304 1.10280 1.11286 1.12309 1.12814 1.13223 1.13793 1.14158 1.14865 1.15972 1.17086 1.17367 1.18832 1.19656 1.19789 1.20834 1.21019 1.21836 1.21886 1.23064 1.24640 1.25136 1.26097 1.26421 1.27472 1.28709 1.29268 1.30897 1.31464 1.32771 1.33382 1.33942 1.34345 1.35886 1.36101 1.36950 1.37544 1.38587 1.39106 1.39553 1.40053 1.40732 1.41695 1.42626 1.43331 1.43493 1.44379 1.45457 1.46613 1.48146 1.48889 1.49199 1.49699 1.50824 1.51074 1.51986 1.52842 1.54283 1.54991 1.56399 1.58195 1.59821 1.60524 1.61815 1.62196 1.63009 1.64195 1.65580 1.65661 1.67560 1.68620 1.69214 1.70141 1.70981 1.73397 1.75053 1.75700 1.76882 1.79407 1.80126 1.81160 1.83542 1.86522 1.88586 1.89121 1.92756 1.93439 1.94510 1.97461 2.00033 2.01737 2.02295 2.05358 2.07433 2.08571 2.10411 2.11986 2.12781 2.14559 2.15067 2.17066 2.18205 2.20562 2.22007 2.25791 2.27213 2.29574 2.30257 2.31259 2.36806 2.41874 2.48458 2.56471 2.62188 2.64439 2.65994 2.68089 2.69101 2.72354 2.72969 2.74350 2.75876 2.76675 2.77720 2.79796 2.80796 2.81846 2.83292 2.86023 2.87339 2.90872 2.92465 2.95066 2.96912 3.01917 3.04240 3.07846 3.13088 3.14599 3.15865 3.17660 3.19080 3.19816 3.21292 3.22618 3.23884 3.24685 3.26439 3.27730 3.29653 3.29989 3.31638 3.33750 3.35244 3.36052 3.36891 3.38208 3.39262 3.39838 3.40675 3.41764 3.42707 3.43538 3.43916 3.45297 3.45621 3.46572 3.47319 3.47713 3.47975 3.48758 3.49326 3.50226 3.50509 3.51862 3.52376 3.53167 3.54298 3.55455 3.57721 3.60679 3.64100 3.68685 3.70450 3.76166 3.78014 3.79973 3.80141 3.84702 3.87343 3.89176 3.91135 3.94649 4.00222 4.00377 4.02394 4.04001 4.07255 4.08146 4.10653 4.11412 4.12696 4.14166 4.15539 4.16274 4.17617 4.19726 4.21915 4.22875 4.24379 4.27581 4.29966 4.33237 4.33429 4.33821 4.34085 4.35672 4.37751 4.39847 4.41548 4.44142 4.60972 4.61252 4.62228 4.63477 4.64344 4.67059 4.67841 4.68314 4.70443 4.71681 4.71926 4.73161 4.73725 4.74294 4.75937 4.77680 4.78544 4.79769 4.81661 4.82747 4.84301 4.85121 4.85369 4.87194 4.87636 4.90944 4.93593 4.94933 4.95585 4.99975 5.00699 5.01825 5.04316 5.05223 5.07257 5.08472 5.09759 5.10084 5.11339 5.11641 5.12254 5.13442 5.14440 5.15014 5.15782 5.17937 5.19087 5.19888 5.21256 5.22377 5.23180 5.24530 5.25071 5.26501 5.27735 5.28180 5.29477 5.30428 5.30954 5.31300 5.32760 5.33448 5.34366 5.35198 5.36145 5.37792 5.38739 5.39722 5.41887 5.43073 5.44119 5.44406 5.45549 5.46239 5.48088 5.48989 5.50543 5.51383 5.52039 5.53150 5.54098 5.54999 5.56756 5.56921 5.58570 5.59298 5.60063 5.61594 5.61677 5.63286 5.63339 5.64552 5.66635 5.69539 5.72488 5.73149 5.73586 5.74680 5.75594 5.76198 5.77217 5.77605 5.79920 5.82394 5.84821 5.85436 5.87081 5.89712 5.92920 6.10490 6.43984 6.48818 6.50546 6.52183 6.54008 6.60880 6.64078 6.64680 6.65014 6.65688 6.70122 6.71238 6.73070 6.74060 6.76438 6.82476 6.85916 6.88672 6.90892 6.92019 6.93291 6.95300 6.98322 6.98693 6.99767 7.00488 7.00660 7.01018 7.01774 7.02556 7.03829 7.05132 7.06573 7.08870 7.10437 7.13872 7.15466 7.17339 7.17972 7.24807 7.35417 7.36772 7.41464 7.46580 7.48334 7.65987 8.03543 8.12977 14.33604 14.34569 14.34649 14.34866 14.38152 14.38503 14.39487 14.39886 14.40684 14.41093 14.41644 14.42041 14.42730 14.44247 14.44476 14.44645 14.45483 14.45789 14.46125 14.47152 14.47383 14.47695 14.47942 14.49120 14.50077 14.50900 14.59281 14.65691 14.65900 14.66146 14.66720 14.68120 14.69040 14.69556 14.71523 14.79087 14.92427 15.01765 15.02414 15.04525 15.04803 15.06188 15.06663 15.06987 15.09092 16.04061 19.32971 19.35418 19.36788 19.37856 19.39130 19.39569 19.40478 19.44606 19.47731 19.48826 19.50281 19.57867 19.60922 19.61626 19.74540 49.98234 49.99280 50.00205 50.02175 50.04052 50.05783 50.07623 50.08661 50.13788 67.00251 67.07133 67.09921 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 1.020520 -0.391860 -0.364103 -0.356582 -1.182478 0.626292 0.674345 0.474383 0.329870 0.269955 -0.842232 0.379278 -0.676550 0.368735 0.475171 0.294191 -0.660891 0.337482 -0.746766 0.263485 -0.609691 0.323216 -0.593473 0.239273 0.336273 -0.631493 0.323684 0.307190 -0.658170 0.275413 0.395530 -0.00000 2.0076 0.1035 2.3897 3.1228 -64.4934 -81.5030 -79.6328 -7.2609 -4.3079 0.9841 10.7163 -6.2933 -4.4231 -7.2609 -4.3079 0.9841 -46.8157 -51.0581 48.8191 43.9089 15.2779 -23.5229 2.9765 18.2178 21.2316 -17.2227 -1496.5597 -1394.9990 -673.5245 -65.1110 -106.8830 -101.6011 -3.3341 -14.3469 48.9715 -459.4389 -498.0476 -323.6258 -63.5707 3.8858 35.0844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-073 LAMSABHI 29-Sep-2022 0 Single Point 9Agua-BF3 CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0474524 RMSD=3.251e-09 Dipole=0.7422316,0.8284321,0.5217747 Quadrupole=-1.035179,-1.0288771,2.0640561,5.2443316,-4.351143,-6.1964925 PG=C01 [X(B1F3H18O9)] 0 0.5765965439 -1.6182715651 0.0642307396 0 0.7007469407 -0.5826576406 1.0357193249 0 1.8041325186 -1.7402136135 -0.6039155125 0 0.1945571754 -2.7969157237 0.7014697887 0 -0.4661760914 -1.2538654055 -0.9311057645 0 -0.1924597543 -0.5269851425 -1.5874751792 0 -1.4223935758 -1.0261263633 -0.5098541315 0 0.1788860764 3.1017044022 -0.8317376864 0 1.1868585232 2.5654651618 1.0072432872 0 3.729441259 0.7493095686 -1.5635485059 0 -2.6376760315 -0.7031188154 0.1085275222 0 -2.6940607864 -1.244801784 0.92176403 0 0.2673152263 0.6454601667 -2.5108893195 0 -0.161035455 1.4925839884 -2.2732177215 0 -2.60779207 0.2512633091 0.3729336956 0 1.2157501605 0.7832561092 -2.3464022337 0 1.5160373712 2.870009224 0.1434278687 0 2.0681650561 2.1490441878 -0.2069848092 0 -0.647152806 3.0181676304 -1.3820705673 0 -0.7924804643 3.8640874603 -1.8165990633 0 2.8206051982 0.7247176142 -1.2481335082 0 2.6621083179 -0.1810910805 -0.9221421052 0 -2.1513272063 -2.4332664043 2.1939532773 0 -2.6454444663 -3.2233825958 2.4311414177 0 -1.2996455582 -2.7399867651 1.8415346768 0 -2.255052614 1.8960584361 0.6906386871 0 -1.8737628798 2.3526040242 -0.0807630022 0 -1.5668353961 1.9572774809 1.3739866408 0 0.104979776 1.6963528432 2.3136369897 0 0.1956550807 1.740788775 3.2705122155 0 0.2850525552 0.7746871679 2.0535325947