Gaussian 16 GINC-CIBELES2-201 LAMSABHI Optimization 8h2O-BF3/ CONF7 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6411,-1.7062,.3528;.7723,-2.9023,-.2781;-.6689,-1.1946,.1433;.8633,-1.7709,1.7307;1.6568,-.7436,-.2068;1.7969,.13,.3308;1.5251,-.463,-1.187;.3058,-.0885,-2.7554;.1043,.6202,3.9145;-2.451,.9087,1.515;-1.6513,.9276,2.0637;1.8367,1.4792,.9585;1.2658,1.438,1.7415;-2.5799,-.0248,1.3316;1.3851,2.0479,.2999;1.1947,.2183,-2.5095;1.0688,1.1486,-2.2447;.011,.5758,2.9608;.2632,-.3247,2.6998;-1.9763,2.0091,-.9556;-2.1898,1.6751,-.0571;-2.1138,1.2647,-1.554;.5296,2.5949,-1.1584;.6321,3.4998,-1.4592;-.4562,2.4241,-1.0672;-1.5243,-.5829,-2.4029;-1.9548,-1.2609,-2.9272;-1.3298,-.982,-1.5413; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084019/Gau-29404.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084019/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF7/op #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 8h2O-BF3/ CONF7 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 (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 1 1 1 1 3 4 5 5 6 7 8 8 9 10 10 10 11 12 12 13 15 16 17 18 20 20 20 23 23 26 26 2 3 4 5 28 19 6 7 12 16 16 26 18 11 14 21 18 13 15 18 23 17 23 19 21 22 25 24 25 27 28 1.3587 1.4219 1.3972 1.5071 1.822 1.8414 1.0353 1.0281 1.4887 1.5239 0.972 1.9282 0.9593 0.97 0.96 1.7684 1.9214 0.9699 0.9803 1.9505 1.7771 0.9754 1.8875 0.9709 0.982 0.9649 1.5797 0.9591 1.0047 0.9591 0.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 1 6 16 11 11 14 6 6 13 12 12 7 7 8 16 9 9 9 11 11 13 4 21 21 22 15 15 15 17 17 24 8 8 27 3 1 1 1 1 1 1 3 4 5 5 5 8 10 10 10 12 12 12 13 15 16 16 16 17 18 18 18 18 18 18 19 20 20 20 23 23 23 23 23 23 26 26 26 28 3 4 5 4 5 5 28 19 6 7 7 26 14 21 21 13 15 15 18 23 8 17 17 23 11 13 19 13 19 19 18 22 25 25 17 24 25 24 25 25 27 28 28 26 109.7146 113.6895 108.9546 107.966 109.6586 106.773 120.8234 115.5223 115.9366 116.2312 106.3827 154.5186 103.7491 111.8832 105.7515 106.632 103.3074 107.2102 154.4317 162.1096 106.0559 102.6386 104.5713 157.5117 122.6751 122.5772 106.5517 100.5896 105.6074 94.2922 162.6624 105.9062 111.2947 107.2159 95.6778 119.7642 110.2136 120.7967 101.6693 107.0771 120.4846 94.4512 106.5553 160.5106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 10 10 20 5 5 10 10 20 6 7 11 21 25 6 7 11 21 25 12 16 18 20 23 12 16 18 20 23 10 10 2 1 1 10 10 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.8459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.2348 167.2211 173.2654 175.2241 187.6692 172.3471 183.1885 178.7722 177.1762 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 7 7 1 1 6 6 26 26 16 16 14 14 14 21 21 21 11 11 14 14 6 15 6 13 12 12 12 12 12 12 7 8 16 16 16 9 11 13 21 21 21 22 22 22 8 27 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 15 15 15 16 16 17 17 17 18 18 18 20 20 20 20 20 20 26 26 3 3 3 4 4 4 5 5 5 5 5 5 28 19 12 12 12 12 16 16 16 16 16 16 26 26 18 18 18 18 18 18 20 20 20 20 13 13 15 15 18 18 18 23 23 23 17 17 23 23 23 19 19 19 23 23 23 23 23 23 28 28 28 28 28 19 19 19 6 7 6 7 6 7 26 18 13 15 13 15 8 17 8 17 7 17 27 28 9 13 19 9 13 19 22 25 22 25 18 18 23 23 9 11 19 17 24 25 23 23 15 24 25 4 4 4 15 17 24 15 17 24 3 3 -54.9401 -179.3334 64.6909 -163.9515 -41.9778 75.8691 -167.0442 66.8484 72.8604 -53.247 -43.8686 -169.976 -86.193 -31.0252 6.089 -105.4222 133.5806 22.0693 6.2366 113.9705 -119.9864 -12.2526 39.8866 -68.1763 -147.8524 -35.6751 -103.6029 112.7774 16.1681 146.9303 3.3106 -93.2986 116.2855 2.4441 5.3214 -108.5201 -4.1888 105.9328 0.2492 -112.157 135.115 -84.4202 22.3484 -21.935 -152.4441 82.7323 -37.2342 73.3235 53.8718 -176.3338 -58.1578 -153.6379 74.4651 -27.7927 8.1551 107.313 -125.3997 -106.0843 -6.9264 120.3609 48.9368 172.5779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 964.1521661358 28 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= 360 RedAO= T EigKep= 1.81D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 22 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00324 0.00416 0.00526 0.00591 0.00703 0.00768 0.00883 0.01034 0.01102 0.01322 0.01511 0.01644 0.01733 0.02084 0.02274 0.02804 0.03159 0.03486 0.03747 0.03856 0.04213 0.04261 0.04551 0.04863 0.05020 0.05423 0.05479 0.05685 0.05916 0.06008 0.06233 0.06587 0.07296 0.07396 0.07867 0.07971 0.08674 0.08781 0.09212 0.09559 0.09751 0.10277 0.10483 0.10904 0.11155 0.11246 0.12513 0.12934 0.13212 0.14436 0.15221 0.16229 0.17289 0.17740 0.18157 0.18681 0.28999 0.36064 0.37583 0.39665 0.40738 0.45112 0.47110 0.48251 0.50110 0.51238 0.51547 0.52130 0.52556 0.52770 0.53588 0.54417 0.55638 0.55673 0.55893 0.56440 0.72014 -3.10275907e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.57249 2.72975 2.65566 2.84979 3.41487 3.44835 1.94219 1.92739 2.87479 2.95453 1.84001 3.61544 1.81845 1.83316 1.82949 3.39229 3.75100 1.83893 1.85072 3.59218 3.44134 1.84709 3.55962 1.84137 1.85689 1.83431 3.06789 1.81820 1.89609 1.81871 1.84084 1.91802 1.99272 1.91909 1.88387 1.88792 1.85867 2.29093 2.27551 2.00362 2.02629 1.84288 2.68745 1.80781 2.11334 1.78204 1.91720 1.86509 1.89375 2.67015 2.79931 1.89328 1.83556 1.83669 2.75907 2.21406 2.20952 1.86706 1.61808 1.75881 1.69339 2.72684 1.82691 1.90368 1.90566 1.65938 2.13128 1.87969 2.15529 1.70850 1.87462 2.21667 1.67604 1.86703 2.71758 3.09284 2.98776 2.66402 2.89200 2.97641 3.28019 2.97359 3.09167 3.08844 3.09558 -1.12918 2.97072 0.96612 -3.05440 -0.91630 1.10753 -2.78836 1.33448 1.40021 -0.76014 -0.62090 -2.78124 -1.39863 -0.17443 0.11497 -1.91545 2.32388 0.29347 0.15327 2.07678 -2.01220 -0.08869 0.55775 -1.39956 -2.62613 -0.59170 -2.18350 1.55309 -0.14024 2.32482 -0.22177 -1.91511 2.40712 0.44150 0.47269 -1.49293 0.09769 2.13078 -0.10015 -2.16654 2.26253 -1.55027 0.21613 -0.21303 -2.57298 1.53164 -0.72728 1.27055 0.91904 -3.01980 -0.97793 -2.95686 0.98507 -0.65771 0.14543 1.82179 -2.21658 -1.80641 -0.13004 2.11477 0.84752 -3.13731 0.00000 0.00003 -0.00005 0.00006 -0.00004 0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00001 0.00006 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00030 -0.00001 -0.00021 -0.00044 0.00088 -0.00001 0.00008 0.00000 -0.00044 -0.00003 0.00108 -0.00000 -0.00000 0.00000 0.00005 0.00032 0.00003 -0.00002 -0.00038 0.00065 -0.00003 0.00084 -0.00004 0.00000 -0.00001 -0.00047 -0.00002 0.00005 -0.00001 0.00001 -0.00004 0.00000 0.00016 -0.00011 -0.00010 0.00009 0.00000 0.00003 -0.00003 0.00017 0.00003 0.00014 0.00001 -0.00011 0.00007 0.00023 -0.00001 -0.00018 -0.00015 0.00019 -0.00024 0.00000 -0.00004 0.00010 -0.00028 0.00002 0.00007 0.00032 -0.00009 -0.00002 -0.00024 0.00000 0.00057 0.00071 -0.00043 -0.00002 0.00006 0.00007 0.00009 0.00024 -0.00005 -0.00017 0.00001 0.00031 0.00003 0.00016 0.00017 -0.00030 -0.00035 0.00007 0.00002 -0.00049 0.00000 0.00009 0.00007 0.00017 0.00018 -0.00014 -0.00028 -0.00040 0.00007 -0.00009 0.00009 -0.00007 0.00023 0.00006 0.00033 0.00114 -0.00031 -0.00020 -0.00009 0.00003 0.00008 -0.00001 -0.00006 -0.00015 -0.00021 -0.00009 0.00067 0.00051 -0.00031 -0.00031 -0.00029 -0.00047 -0.00047 -0.00045 0.00086 -0.00003 0.00091 0.00002 0.00025 0.00026 0.00029 0.00012 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0.00019 -0.00014 0.00037 0.00008 0.00007 0.00002 0.00002 0.00006 -0.00016 0.00006 -0.00016 -0.00055 -0.00046 0.00033 0.00048 0.00048 0.00039 0.00029 0.00017 0.00007 -0.00002 0.00004 -0.00004 -0.00017 -0.00025 -0.00001 0.00004 0.00017 0.00015 0.00007 0.00004 -0.00004 -0.00032 -0.00025 -0.00021 0.00022 0.00006 -0.00000 -0.00012 -0.00003 -0.00027 -0.00019 -0.00011 -0.00018 -0.00019 -0.00014 -0.00007 -0.00007 -0.00002 0.00011 0.00019 -0.00003 0.00031 -0.00011 -0.00001 -0.00105 0.00105 0.00003 0.00013 -0.00013 -0.00055 -0.00001 0.00092 0.00001 -0.00000 0.00001 -0.00028 0.00039 0.00003 0.00000 -0.00041 0.00044 -0.00000 0.00057 -0.00004 0.00004 0.00000 -0.00087 -0.00001 0.00015 -0.00000 0.00004 -0.00004 0.00006 0.00008 -0.00009 -0.00014 0.00011 0.00006 0.00018 -0.00001 0.00017 -0.00006 0.00016 0.00004 -0.00041 0.00032 0.00023 0.00005 -0.00020 -0.00015 0.00018 -0.00032 0.00004 -0.00024 0.00014 -0.00030 0.00013 0.00004 0.00023 -0.00017 0.00007 -0.00036 -0.00003 0.00037 0.00076 -0.00046 -0.00009 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2.02646 1.84283 2.68762 1.80785 2.11293 1.78236 1.91743 1.86514 1.89355 2.67000 2.79948 1.89296 1.83560 1.83645 2.75921 2.21376 2.20964 1.86710 1.61832 1.75865 1.69347 2.72649 1.82687 1.90405 1.90641 1.65892 2.13118 1.87976 2.15537 1.70870 1.87487 2.21663 1.67597 1.86707 2.71791 3.09290 2.98804 2.66420 2.89214 2.97607 3.28030 2.97357 3.09145 3.08833 3.09558 -1.12911 2.97079 0.96617 -3.05491 -0.91687 1.10680 -2.78824 1.33454 1.40041 -0.76000 -0.62058 -2.78099 -1.39845 -0.17291 0.11473 -1.91558 2.32382 0.29351 0.15342 2.07661 -2.01220 -0.08901 0.55699 -1.40011 -2.62513 -0.59072 -2.18333 1.55317 -0.14025 2.32452 -0.22217 -1.91558 2.40802 0.44143 0.47343 -1.49316 0.09793 2.13109 -0.09969 -2.16626 2.26283 -1.55004 0.21624 -0.21373 -2.57327 1.53101 -0.72716 1.27021 0.91932 -3.02006 -0.97768 -2.95811 0.98426 -0.65875 0.14559 1.82149 -2.21657 -1.80665 -0.13076 2.11437 0.84701 -3.13788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000014 0.001402 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.502045e-07 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 1 1 1 1 3 4 5 5 6 7 8 8 9 10 10 10 11 12 12 13 15 16 17 18 20 20 20 23 23 26 26 2 3 4 5 28 19 6 7 12 16 16 26 18 11 14 21 18 13 15 18 23 17 23 19 21 22 25 24 25 27 28 1.3613 1.4445 1.4053 1.508 1.8071 1.8248 1.0278 1.0199 1.5213 1.5635 0.9737 1.9132 0.9623 0.9701 0.9681 1.7951 1.9849 0.9731 0.9794 1.9009 1.8211 0.9774 1.8837 0.9744 0.9826 0.9707 1.6235 0.9621 1.0034 0.9624 0.9741 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 1 6 16 11 11 14 6 6 13 12 12 7 7 8 16 9 9 9 11 11 13 4 21 21 22 15 15 15 17 17 24 8 8 27 3 1 1 1 1 1 1 3 4 5 5 5 8 10 10 10 12 12 12 13 15 16 16 16 17 18 18 18 18 18 18 19 20 20 20 23 23 23 23 23 23 26 26 26 28 3 4 5 4 5 5 28 19 6 7 7 26 14 21 21 13 15 15 18 23 8 17 17 23 11 13 19 13 19 19 18 22 25 25 17 24 25 24 25 25 27 28 28 26 109.8943 114.1746 109.9559 107.9378 108.1701 106.494 131.2605 130.3774 114.7992 116.0978 105.5894 153.9798 103.5798 121.0856 102.1033 109.8476 106.8618 108.5041 152.9882 160.3884 108.477 105.1697 105.2347 158.0831 126.8563 126.5959 106.9745 92.7092 100.7725 97.0244 156.2364 104.674 109.073 109.186 95.0755 122.1131 107.6982 123.4891 97.8899 107.4079 127.006 96.0299 106.9729 155.7056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 10 10 20 5 5 10 10 6 7 11 21 25 6 7 11 21 12 16 18 20 23 12 16 18 20 10 10 2 1 1 10 10 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.2064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.1861 152.6369 165.6994 170.5356 187.9408 170.3744 177.1396 176.9545 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 7 7 1 1 6 6 26 26 16 16 14 14 14 21 21 21 11 11 14 14 6 15 6 13 12 12 12 12 12 12 7 8 16 16 16 9 11 13 21 21 21 22 22 22 8 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 15 15 15 16 16 17 17 17 18 18 18 20 20 20 20 20 20 26 3 3 3 4 4 4 5 5 5 5 5 5 28 19 12 12 12 12 16 16 16 16 16 16 26 26 18 18 18 18 18 18 20 20 20 20 13 13 15 15 18 18 18 23 23 23 17 17 23 23 23 19 19 19 23 23 23 23 23 23 28 28 28 28 19 19 19 6 7 6 7 6 7 26 18 13 15 13 15 8 17 8 17 7 17 27 28 9 13 19 9 13 19 22 25 22 25 18 18 23 23 9 11 19 17 24 25 23 23 15 24 25 4 4 4 15 17 24 15 17 24 3 -64.697 170.2098 55.3545 -175.0045 -52.4999 63.4568 -159.7613 76.4601 80.2259 -43.5527 -35.5747 -159.3533 -80.1358 -9.9941 6.5872 -109.747 133.1488 16.8146 8.7816 118.9906 -115.2906 -5.0816 31.9564 -80.1887 -150.4664 -33.9022 -125.1055 88.9855 -8.0354 133.2023 -12.7067 -109.7276 137.918 25.2963 27.0833 -85.5385 5.5975 122.0848 -5.7383 -124.1335 129.6337 -88.8242 12.3835 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4.199587 3.792337 4.099800 4.373616 0.982624 0.000000 4.535069 5.425331 3.389402 5.301710 4.437995 4.407272 3.940414 2.803662 6.187321 3.044601 3.786157 4.606855 4.727765 3.042645 3.999248 3.409315 3.144209 5.282441 5.361897 0.970677 1.546286 0.000000 4.765879 5.848237 4.452616 5.313250 3.781688 3.249190 3.317965 3.141905 5.660376 4.241608 4.326938 2.763249 3.298490 4.368657 1.821080 2.814214 1.883669 4.826152 5.082825 2.617717 3.063085 3.039388 0.000000 5.719237 6.788311 5.404737 6.233669 4.678939 4.107808 4.188031 3.856297 6.312035 4.982585 5.048667 3.437922 3.960051 5.215587 2.470813 3.519883 2.544402 5.540456 5.891084 3.125575 3.677274 3.635346 0.962147 0.000000 4.714621 5.822337 4.107270 5.275014 4.015198 3.574748 3.562386 3.067049 5.584675 3.566436 3.821541 3.208029 3.519807 3.767791 2.331101 3.047954 2.252518 4.722358 5.001588 1.623457 2.154932 2.147928 1.003368 1.584333 0.000000 3.807291 4.234776 2.724578 4.948996 3.930176 4.363756 3.310254 1.913210 6.873076 3.991399 4.727958 5.170996 5.442604 3.476286 4.801287 2.820735 3.166310 5.931045 5.672940 2.910760 3.195218 1.996059 4.095568 4.837105 3.539339 0.000000 4.444131 4.646197 3.345316 5.617114 4.714210 5.241633 4.095140 2.608294 7.678123 4.676065 5.477798 6.117041 6.373811 4.133119 5.763054 3.561513 3.998380 6.752989 6.449500 3.653364 3.943057 2.690465 5.003383 5.695792 4.423660 0.962422 0.000000 2.965658 3.406507 1.807073 4.078181 3.366864 3.867003 2.958507 2.236260 6.198399 3.512850 4.190669 4.805257 4.989077 2.823599 4.608138 2.964661 3.388488 5.275672 4.915070 3.170034 3.167862 2.394686 4.284163 5.134149 3.772803 0.974132 1.556455 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.593,-1.0803,.0283;-2.1149,-2.3376,.0286;-.6653,-.9335,-1.0692;-2.5525,-.0589,-.0764;-.8437,-.8338,1.3136;-.7006,.1571,1.5459;.0762,-1.2681,1.3871;1.9017,-1.893,.5905;-2.5168,3.2933,-.2717;.1169,1.6104,-2.0945;-.4617,2.2121,-1.6004;-.2776,1.5879,1.8429;-.6898,2.1939,1.2028;-.2993,.7447,-1.974;.694,1.6268,1.7266;1.6007,-1.605,1.4706;2.044,-.7479,1.6259;-1.8588,2.5916,-.2424;-2.344,1.7466,-.2392;2.6202,.9196,-1.1679;1.8012,1.2961,-1.5592;2.5849,-.0256,-1.386;2.4098,1.0901,1.4358;3.1598,1.5278,1.8501;2.5678,1.0973,.445;1.8735,-1.8895,-1.3225;2.0997,-2.6202,-1.9065;.9147,-1.7415,-1.4104; 0.6067352 0.5090541 0.4293715 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.78D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 371 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 8.72984569e-01 9.03831586e-01 -2.81463640e-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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.004203507 -0.000076942 -0.000327504 0.001135754 -0.007340237 -0.004575529 -0.006814079 0.005573019 -0.002941990 0.000680989 0.002676575 0.007280602 0.001925949 0.001905210 -0.001209264 -0.001275325 -0.003768798 -0.001570998 0.000000990 -0.001802417 0.003760155 -0.002502302 -0.000130657 -0.001353343 0.000082037 0.000351709 0.003440728 -0.001711502 0.003649624 -0.001385004 0.002867985 -0.000392509 0.002514247 0.001525673 0.000684718 0.000687069 -0.001722260 0.000684761 0.002624464 0.000014747 -0.004117198 -0.000601563 -0.000605601 0.001290373 -0.000532809 0.001234775 -0.000357745 -0.001206436 -0.000508403 0.002307360 0.000190454 -0.000529220 0.003550402 -0.003643273 0.001298890 -0.005161103 -0.000947911 0.000202709 0.002123372 -0.000267753 -0.001367262 -0.000583472 0.001665106 -0.000924849 -0.003517415 -0.002610675 0.003201325 -0.002071950 -0.000091775 0.000289212 0.003271753 -0.001037492 -0.001065447 0.000928009 -0.000092242 0.001642550 0.005128103 -0.000963792 -0.002093123 -0.001997818 -0.001856212 0.000812284 -0.002806728 0.005052741 0.007340237 0.002603357 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.516445895670 -936.516447043363 -0.000001147693 -936.516446991257 0.000000052106 -936.516447102571 -0.000000111314 -936.516447102814 -0.000000000243 -936.516447102947 -0.000000000133 -936.516447102944 0.000000000003 -936.516447103 7 9.336397997536e+02 -4.147284800740e+03 1.313761930186e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT15012.500S Fri May 5 10:21:08 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.884614 -0.281139 -0.412114 -0.376996 -0.871621 0.511963 0.509431 0.342421 0.311076 -0.589168 0.362008 -0.663643 0.349319 0.250475 0.375499 -0.610419 0.325992 -0.662728 0.295079 -0.687154 0.416837 0.316237 -0.794930 0.310139 0.442141 -0.643009 0.310044 0.279649 -0.00000 -24.67042 -24.66495 -24.64540 -19.17885 -19.17024 -19.16997 -19.15278 -19.14615 -19.14535 -19.13140 -19.12928 -6.88169 -1.21944 -1.17935 -1.16995 -1.08119 -1.05996 -1.05949 -1.04518 -1.03577 -1.02908 -1.02382 -1.01135 -0.61166 -0.59417 -0.58857 -0.58810 -0.57018 -0.56095 -0.55448 -0.55159 -0.54069 -0.53667 -0.51972 -0.51029 -0.46267 -0.45165 -0.44897 -0.44347 -0.43348 -0.42822 -0.42131 -0.41498 -0.41017 -0.40179 -0.39640 -0.38836 -0.38467 -0.38024 -0.36396 -0.36159 -0.35184 -0.34433 -0.34216 -0.33404 -0.32181 -0.02350 -0.00533 0.01252 0.03652 0.04391 0.05874 0.06506 0.07008 0.07700 0.09104 0.10027 0.10914 0.11582 0.12514 0.13080 0.13608 0.14025 0.14733 0.15258 0.15749 0.16320 0.17056 0.17294 0.18450 0.18752 0.19534 0.19994 0.20073 0.21139 0.21679 0.21915 0.22183 0.22955 0.23443 0.23566 0.23940 0.24624 0.24797 0.25050 0.26491 0.26760 0.27286 0.27681 0.28620 0.28875 0.29486 0.30249 0.30937 0.31238 0.31401 0.32197 0.32876 0.33871 0.36145 0.36523 0.37892 0.38394 0.40632 0.41251 0.42470 0.43285 0.43908 0.44385 0.47377 0.48421 0.48715 0.49282 0.50460 0.51119 0.51909 0.52748 0.53366 0.54617 0.55899 0.56554 0.57407 0.57780 0.58569 0.59543 0.60526 0.61744 0.63588 0.64284 0.65792 0.66627 0.67677 0.69295 0.78022 0.90040 0.92731 0.93298 0.94461 0.95391 0.96126 0.96229 0.97781 0.98525 0.99756 1.01204 1.01668 1.01821 1.02842 1.03440 1.04196 1.04806 1.06312 1.06700 1.07346 1.08068 1.08348 1.10743 1.11567 1.15618 1.16134 1.22707 1.24491 1.25860 1.26685 1.27209 1.28469 1.30048 1.30438 1.31193 1.31780 1.32668 1.33185 1.34004 1.34632 1.37266 1.37793 1.38019 1.39390 1.39904 1.41215 1.42156 1.43276 1.43772 1.44585 1.46084 1.46427 1.48182 1.49188 1.50182 1.51824 1.52832 1.53774 1.55253 1.57419 1.57747 1.59862 1.61097 1.61652 1.65377 1.66821 1.67628 1.69733 1.71119 1.73456 1.74291 1.75567 1.77180 1.80348 1.82506 1.83915 1.85448 1.98576 1.99212 2.00035 2.01541 2.02359 2.06460 2.09341 2.13202 2.14137 2.17546 2.20039 2.21107 2.22437 2.23853 2.27077 2.28554 2.28866 2.31385 2.36656 2.37674 2.39546 2.41217 2.42578 2.46843 2.47157 2.51770 2.55303 2.60432 2.64910 2.65412 2.67125 2.68795 2.69725 2.73236 2.76100 2.80148 2.81656 2.86466 2.88807 3.04112 3.05090 3.06012 3.09734 3.11053 3.11356 3.12218 3.13172 3.13735 3.14504 3.15252 3.17858 3.18159 3.18901 3.21927 3.27976 3.28178 3.29110 3.29756 3.31946 3.33330 3.33544 3.36160 3.44405 3.63048 3.66178 3.67289 3.68582 3.69469 3.69779 3.74909 3.77072 3.77717 3.79589 3.80160 3.80826 3.82380 3.83055 3.86632 3.87247 3.88400 3.88499 3.89462 3.90453 3.91232 3.91738 3.92829 3.94393 3.97213 4.06949 4.23423 4.24914 4.37439 4.63608 4.65572 4.95960 4.97524 4.98427 4.99623 4.99919 5.01276 5.03610 5.10086 5.33094 5.34945 5.38548 5.39302 5.41717 5.44473 5.46498 5.54142 5.61183 5.61557 5.63886 5.65003 5.66044 5.68166 5.69619 5.71640 6.32263 6.33366 6.35337 6.39322 6.41677 6.45769 6.54085 6.64347 6.65410 14.54881 49.87161 49.87913 49.88908 49.89953 49.91019 49.92565 49.93740 49.95311 66.82438 66.83606 66.84398 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.970779 -0.269677 -0.470030 -0.415400 -0.847404 0.513123 0.498913 0.336121 0.317242 -0.583966 0.336705 -0.663297 0.356716 0.256868 0.362554 -0.618792 0.336255 -0.668354 0.297140 -0.656265 0.376242 0.324465 -0.782730 0.315804 0.422505 -0.654281 0.321956 0.286808 -0.00000 8.51016206e-01 9.51069762e-01 -2.00329852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1631 2.4174 -0.5092 3.2836 -71.2079 -66.8687 -80.2144 -15.2040 4.4632 11.1808 1.5558 5.8949 -7.4507 -15.2040 4.4632 11.1808 5.4470 30.6447 -7.2957 -2.5882 34.5760 13.4799 9.2934 -21.0505 -18.8009 32.6508 -1388.1507 -1000.6979 -841.7906 -96.6876 89.7409 -154.6582 69.2083 16.2356 71.5065 -339.5487 -343.5832 -327.7868 72.9881 -8.3000 -0.1097 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5164471 2.707E-9 3.027E-5 -8.8260068,-3.6777087,12.5037155,8.425833,5.707366,2.459734 C01 [X(B1F3H16O8)] -0.5297954 1.176024 0.0719635 0.000009620 -0.000068333 0.000103559 0.000006702 0.000000745 -0.000011169 -0.000044425 0.000018713 -0.000047912 -0.000026015 -0.000007489 -0.000064866 0.000039644 0.000002732 -0.000012200 0.000006710 0.000034665 0.000010310 -0.000018295 0.000027043 -0.000043448 -0.000022470 0.000044024 0.000019243 -0.000019297 -0.000004093 0.000014248 -0.000020529 -0.000016458 -0.000018059 -0.000003970 0.000020340 -0.000010508 -0.000000212 -0.000038502 0.000001215 -0.000013113 0.000019172 0.000010279 -0.000006028 -0.000016412 0.000004314 0.000014435 0.000003830 -0.000015441 0.000068480 -0.000046831 0.000005114 -0.000028156 0.000004432 0.000008139 0.000044266 0.000004000 -0.000035313 0.000004053 0.000011502 0.000034338 0.000062502 0.000027390 -0.000021966 0.000008818 -0.000000410 0.000035905 -0.000025582 -0.000010227 -0.000001904 0.000041632 0.000010574 -0.000018722 0.000004085 0.000011298 0.000004555 -0.000101088 -0.000009625 0.000022408 -0.000004219 -0.000024079 -0.000022511 -0.000004394 0.000000471 -0.000005958 0.000026846 0.000001529 0.000056349 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6047,-1.7873,.3979;.8759,-3.0299,-.0873;-.726,-1.3857,.0047;.6924,-1.6838,1.7967;1.5835,-.7891,-.1675;1.67,.0822,.3707;1.423,-.5004,-1.1325;.1861,-.0079,-2.7403;.1837,.7168,4.089;-2.1687,.6807,1.3402;-1.5844,.8818,2.088;1.6945,1.4675,.9991;1.1506,1.4739,1.806;-1.8508,-.1789,1.0281;1.2941,2.0813,.3494;1.085,.2453,-2.4644;1.0223,1.1896,-2.2201;.0832,.6336,3.1356;.3079,-.2861,2.9051;-1.9601,2.0166,-1.0627;-2.1262,1.6651,-.1603;-2.069,1.2506,-1.6489;.5623,2.7033,-1.1978;.6947,3.6075,-1.4989;-.4272,2.5438,-1.1529;-1.6254,-.5351,-2.4225;-2.1793,-1.0776,-2.9927;-1.4404,-1.0599,-1.6229; Gaussian 16 GINC-CIBELES2-201 LAMSABHI Optimization 8h2O-BF3/ CONF7 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6047,-1.7873,.3979;.8759,-3.0299,-.0873;-.726,-1.3857,.0047;.6924,-1.6838,1.7967;1.5835,-.7891,-.1675;1.67,.0822,.3707;1.423,-.5004,-1.1325;.1861,-.0079,-2.7403;.1837,.7168,4.089;-2.1687,.6807,1.3402;-1.5844,.8818,2.088;1.6945,1.4675,.9991;1.1506,1.4739,1.806;-1.8508,-.1789,1.0281;1.2941,2.0813,.3494;1.085,.2453,-2.4644;1.0223,1.1896,-2.2201;.0832,.6336,3.1356;.3079,-.2861,2.9051;-1.9601,2.0166,-1.0627;-2.1262,1.6651,-.1603;-2.069,1.2506,-1.6489;.5623,2.7033,-1.1978;.6947,3.6075,-1.4989;-.4272,2.5438,-1.1529;-1.6254,-.5351,-2.4225;-2.1793,-1.0776,-2.9927;-1.4404,-1.0599,-1.6229; Optimization 8h2O-BF3/ CONF7 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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/8H2O/8h2O-BF3/gas/CONF7/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 1 1 1 1 3 4 5 5 6 7 8 8 9 10 10 10 11 12 12 13 15 16 17 18 20 20 20 23 23 26 26 2 3 4 5 28 19 6 7 12 16 16 26 18 11 14 21 18 13 15 18 23 17 23 19 21 22 25 24 25 27 28 1.3613 1.4445 1.4053 1.508 1.8071 1.8248 1.0278 1.0199 1.5213 1.5635 0.9737 1.9132 0.9623 0.9701 0.9681 1.7951 1.9849 0.9731 0.9794 1.9009 1.8211 0.9774 1.8837 0.9744 0.9826 0.9707 1.6235 0.9621 1.0034 0.9624 0.9741 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 1 6 16 11 11 14 6 6 13 12 12 7 7 8 16 9 9 9 11 11 13 4 21 21 22 15 15 15 17 17 24 8 8 27 3 1 1 1 1 1 1 3 4 5 5 5 8 10 10 10 12 12 12 13 15 16 16 16 17 18 18 18 18 18 18 19 20 20 20 23 23 23 23 23 23 26 26 26 28 3 4 5 4 5 5 28 19 6 7 7 26 14 21 21 13 15 15 18 23 8 17 17 23 11 13 19 13 19 19 18 22 25 25 17 24 25 24 25 25 27 28 28 26 109.8943 114.1746 109.9559 107.9378 108.1701 106.494 131.2605 130.3774 114.7992 116.0978 105.5894 153.9798 103.5798 121.0856 102.1033 109.8476 106.8618 108.5041 152.9882 160.3884 108.477 105.1697 105.2347 158.0831 126.8563 126.5959 106.9745 92.7092 100.7725 97.0244 156.2364 104.674 109.073 109.186 95.0755 122.1131 107.6982 123.4891 97.8899 107.4079 127.006 96.0299 106.9729 155.7056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 10 10 20 5 5 10 10 20 6 7 11 21 25 6 7 11 21 25 12 16 18 20 23 12 16 18 20 23 10 10 2 1 1 10 10 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.2064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.1861 152.6369 165.6994 170.5356 187.9408 170.3744 177.1396 176.9545 177.3636 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 7 7 1 1 6 6 26 26 16 16 14 14 14 21 21 21 11 11 14 14 6 15 6 13 12 12 12 12 12 12 7 8 16 16 16 9 11 13 21 21 21 22 22 22 8 27 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 15 15 15 16 16 17 17 17 18 18 18 20 20 20 20 20 20 26 26 3 3 3 4 4 4 5 5 5 5 5 5 28 19 12 12 12 12 16 16 16 16 16 16 26 26 18 18 18 18 18 18 20 20 20 20 13 13 15 15 18 18 18 23 23 23 17 17 23 23 23 19 19 19 23 23 23 23 23 23 28 28 28 28 28 19 19 19 6 7 6 7 6 7 26 18 13 15 13 15 8 17 8 17 7 17 27 28 9 13 19 9 13 19 22 25 22 25 18 18 23 23 9 11 19 17 24 25 23 23 15 24 25 4 4 4 15 17 24 15 17 24 3 3 -64.697 170.2098 55.3545 -175.0045 -52.4999 63.4568 -159.7613 76.4601 80.2259 -43.5527 -35.5747 -159.3533 -80.1358 -9.9941 6.5872 -109.747 133.1488 16.8146 8.7816 118.9906 -115.2906 -5.0816 31.9564 -80.1887 -150.4664 -33.9022 -125.1055 88.9855 -8.0354 133.2023 -12.7067 -109.7276 137.918 25.2963 27.0833 -85.5385 5.5975 122.0848 -5.7383 -124.1335 129.6337 -88.8242 12.3835 -12.2058 -147.4209 87.7564 -41.6698 72.7969 52.6571 -173.0218 -56.0315 -169.4159 56.4406 -37.6838 8.3323 104.3809 -127.0008 -103.4996 -7.451 121.1673 48.5593 -179.7545 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00055 0.00059 0.00090 0.00103 0.00155 0.00187 0.00237 0.00306 0.00390 0.00426 0.00456 0.00481 0.00526 0.00620 0.00676 0.00703 0.00753 0.00898 0.00917 0.00922 0.01012 0.01134 0.01142 0.01217 0.01289 0.01311 0.01423 0.01522 0.01715 0.01727 0.01896 0.01965 0.02239 0.02281 0.02312 0.02570 0.02727 0.02802 0.02917 0.03081 0.03195 0.03609 0.04063 0.04393 0.05035 0.05403 0.05875 0.06379 0.06969 0.07894 0.08291 0.08417 0.08728 0.09686 0.10530 0.11995 0.19765 0.22173 0.27175 0.29339 0.31269 0.32582 0.40321 0.40957 0.43272 0.46127 0.47277 0.47893 0.48057 0.48729 0.49591 0.49956 0.50849 0.51545 0.53970 0.53988 0.54021 Angle between quadratic step and forces= 72.92 degrees. 1 2 3 0.00193776 0.00000688 0.00000000 0.00000734 0.00000202 0.00000202 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.57249 2.72975 2.65566 2.84979 3.41487 3.44835 1.94219 1.92739 2.87479 2.95453 1.84001 3.61544 1.81845 1.83316 1.82949 3.39229 3.75100 1.83893 1.85072 3.59218 3.44134 1.84709 3.55962 1.84137 1.85689 1.83431 3.06789 1.81820 1.89609 1.81871 1.84084 1.91802 1.99272 1.91909 1.88387 1.88792 1.85867 2.29093 2.27551 2.00362 2.02629 1.84288 2.68745 1.80781 2.11334 1.78204 1.91720 1.86509 1.89375 2.67015 2.79931 1.89328 1.83556 1.83669 2.75907 2.21406 2.20952 1.86706 1.61808 1.75881 1.69339 2.72684 1.82691 1.90368 1.90566 1.65938 2.13128 1.87969 2.15529 1.70850 1.87462 2.21667 1.67604 1.86703 2.71758 3.09284 2.98776 2.66402 2.89200 2.97641 3.28019 2.97359 3.09167 3.08844 3.09558 -1.12918 2.97072 0.96612 -3.05440 -0.91630 1.10753 -2.78836 1.33448 1.40021 -0.76014 -0.62090 -2.78124 -1.39863 -0.17443 0.11497 -1.91545 2.32388 0.29347 0.15327 2.07678 -2.01220 -0.08869 0.55775 -1.39956 -2.62613 -0.59170 -2.18350 1.55309 -0.14024 2.32482 -0.22177 -1.91511 2.40712 0.44150 0.47269 -1.49293 0.09769 2.13078 -0.10015 -2.16654 2.26253 -1.55027 0.21613 -0.21303 -2.57298 1.53164 -0.72728 1.27055 0.91904 -3.01980 -0.97793 -2.95686 0.98507 -0.65771 0.14543 1.82179 -2.21658 -1.80641 -0.13004 2.11477 0.84752 -3.13731 0.00000 0.00003 -0.00005 0.00006 -0.00004 0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00001 0.00006 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00036 -0.00031 0.00028 -0.00423 0.00229 0.00004 0.00026 -0.00018 -0.00096 0.00009 -0.00098 0.00003 0.00005 0.00002 -0.00164 0.00011 -0.00002 0.00007 -0.00038 -0.00065 0.00005 -0.00013 -0.00009 0.00019 0.00001 -0.00201 0.00000 0.00038 -0.00001 0.00015 -0.00003 0.00013 -0.00001 -0.00011 -0.00016 0.00018 0.00111 0.00192 0.00038 0.00045 -0.00039 0.00055 0.00011 -0.00427 0.00113 0.00061 0.00033 -0.00017 -0.00122 0.00107 -0.00045 0.00038 -0.00042 0.00016 -0.00410 0.00288 0.00005 0.00146 -0.00097 0.00108 -0.00250 -0.00014 0.00119 0.00135 -0.00173 0.00022 0.00017 0.00108 -0.00005 0.00020 0.00027 -0.00049 0.00013 0.00279 0.00058 0.00063 0.00267 0.00127 0.00017 0.00075 -0.00057 0.00120 -0.00071 -0.00047 -0.00369 -0.00375 -0.00381 -0.00365 -0.00369 -0.00384 0.00230 0.00212 0.00244 0.00226 0.00256 0.00238 0.00287 0.00715 -0.00098 -0.00128 -0.00047 -0.00077 0.00070 0.00030 0.00011 -0.00029 -0.00435 -0.00439 0.00542 0.00528 0.00215 0.00030 -0.00088 -0.00004 -0.00189 -0.00306 0.00080 -0.00127 0.00120 -0.00088 -0.00088 -0.00025 0.00585 0.00504 0.00539 0.00355 0.00285 -0.00701 -0.00699 -0.00763 -0.00179 -0.00231 0.00345 0.00283 0.00359 -0.00946 -0.00402 -0.00561 0.00019 -0.00164 -0.00049 -0.00083 -0.00266 -0.00151 -0.00130 -0.00119 -0.00005 0.00036 -0.00031 0.00028 -0.00423 0.00229 0.00005 0.00026 -0.00018 -0.00096 0.00009 -0.00098 0.00003 0.00005 0.00002 -0.00164 0.00011 -0.00002 0.00007 -0.00038 -0.00065 0.00005 -0.00013 -0.00010 0.00019 0.00001 -0.00201 0.00000 0.00038 -0.00001 0.00015 -0.00003 0.00013 -0.00001 -0.00011 -0.00017 0.00018 0.00111 0.00192 0.00038 0.00045 -0.00039 0.00055 0.00011 -0.00427 0.00113 0.00061 0.00033 -0.00018 -0.00122 0.00107 -0.00045 0.00038 -0.00042 0.00015 -0.00411 0.00289 0.00004 0.00146 -0.00097 0.00107 -0.00250 -0.00014 0.00119 0.00135 -0.00173 0.00022 0.00016 0.00108 -0.00005 0.00021 0.00027 -0.00049 0.00013 0.00279 0.00058 0.00063 0.00267 0.00127 0.00017 0.00075 -0.00057 0.00120 -0.00071 -0.00048 -0.00369 -0.00375 -0.00381 -0.00365 -0.00369 -0.00385 0.00230 0.00212 0.00244 0.00226 0.00256 0.00238 0.00287 0.00715 -0.00098 -0.00127 -0.00047 -0.00076 0.00070 0.00030 0.00012 -0.00029 -0.00435 -0.00439 0.00542 0.00528 0.00214 0.00030 -0.00087 -0.00004 -0.00189 -0.00305 0.00081 -0.00127 0.00119 -0.00088 -0.00088 -0.00025 0.00585 0.00504 0.00539 0.00355 0.00285 -0.00701 -0.00699 -0.00763 -0.00179 -0.00231 0.00344 0.00283 0.00359 -0.00946 -0.00402 -0.00560 0.00019 -0.00164 -0.00049 -0.00083 -0.00266 -0.00151 -0.00130 -0.00119 2.57244 2.73011 2.65535 2.85007 3.41064 3.45064 1.94224 1.92766 2.87461 2.95356 1.84009 3.61446 1.81847 1.83320 1.82950 3.39065 3.75111 1.83891 1.85079 3.59180 3.44069 1.84714 3.55949 1.84128 1.85708 1.83432 3.06588 1.81820 1.89647 1.81870 1.84100 1.91799 1.99285 1.91909 1.88376 1.88776 1.85885 2.29204 2.27744 2.00400 2.02674 1.84249 2.68800 1.80792 2.10907 1.78317 1.91781 1.86542 1.89358 2.66892 2.80037 1.89283 1.83594 1.83627 2.75923 2.20995 2.21240 1.86710 1.61954 1.75784 1.69447 2.72434 1.82676 1.90487 1.90700 1.65765 2.13149 1.87985 2.15637 1.70845 1.87483 2.21694 1.67555 1.86716 2.72037 3.09342 2.98839 2.66669 2.89327 2.97657 3.28094 2.97303 3.09287 3.08773 3.09510 -1.13286 2.96697 0.96231 -3.05806 -0.91998 1.10368 -2.78606 1.33660 1.40264 -0.75788 -0.61834 -2.77886 -1.39576 -0.16728 0.11399 -1.91672 2.32341 0.29271 0.15397 2.07707 -2.01209 -0.08898 0.55339 -1.40395 -2.62071 -0.58642 -2.18136 1.55339 -0.14112 2.32478 -0.22366 -1.91816 2.40793 0.44023 0.47389 -1.49381 0.09682 2.13053 -0.09431 -2.16149 2.26792 -1.54672 0.21898 -0.22004 -2.57997 1.52401 -0.72907 1.26823 0.92248 -3.01697 -0.97435 -2.96632 0.98105 -0.66331 0.14561 1.82015 -2.21707 -1.80724 -0.13271 2.11326 0.84622 -3.13850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000014 0.006933 0.001939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.434830e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 963.3978305715 28 28 28 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) -0.0312068744 0.000000 1.361302 0.000000 1.444521 2.297408 0.000000 1.405314 2.322695 2.304771 0.000000 1.508044 2.351305 2.391539 2.335057 0.000000 2.151902 3.244366 2.833644 2.471415 1.027764 0.000000 2.160486 2.791105 2.587469 3.242519 1.019933 1.630944 0.000000 3.631722 4.080040 3.203882 4.862976 3.030191 3.447913 2.087446 0.000000 4.480133 5.653149 4.682886 3.358028 4.727016 4.054303 5.502810 6.867585 0.000000 3.830164 5.007548 2.852137 3.739629 4.302581 4.004181 4.517647 4.761239 3.618105 0.000000 3.843475 5.107476 3.196626 3.442528 4.232535 3.765517 4.617990 5.218989 2.675320 0.970065 0.000000 3.484595 4.698589 3.871460 3.401584 2.542647 1.521271 2.913694 4.293560 3.520474 3.957264 3.504257 0.000000 3.593875 4.893295 3.865681 3.190794 3.033635 2.065540 3.550544 4.877914 2.592379 3.444392 2.812494 0.973118 0.000000 3.002231 4.099669 1.941374 3.053387 3.687302 3.591131 3.935626 4.287072 3.782856 0.968122 1.522927 3.909036 3.513548 0.000000 3.929777 5.146815 4.027334 4.078265 2.930794 2.034142 2.979488 3.890787 4.132737 3.864540 3.570308 0.979361 1.584626 3.931861 0.000000 3.543279 4.052329 3.469299 4.693858 2.567948 2.899473 1.563468 0.973690 6.631907 5.025060 5.315537 3.723095 4.444131 4.582208 3.366362 0.000000 3.986243 4.730192 3.825986 4.949720 2.905745 2.891057 2.049296 1.550366 6.382150 4.808045 5.044694 3.300384 4.038161 4.547354 2.733402 0.977440 0.000000 3.691515 4.943312 3.812451 2.744818 3.896804 3.235180 4.614880 5.911653 0.962280 2.880392 1.984943 2.802929 1.900902 2.973508 3.365274 5.702169 5.465785 0.000000 2.937228 4.099395 3.269586 1.824790 3.364619 2.900676 4.194151 5.653481 1.556583 3.084956 2.369073 2.937785 2.239630 2.862561 3.620586 5.451404 5.381051 0.974413 0.000000 4.814677 5.870429 3.773321 5.376333 4.607646 4.355919 4.217281 3.393959 5.729357 2.757260 3.369832 4.231895 4.266176 3.033806 3.548007 3.791424 3.304246 4.869687 5.117606 0.000000 4.437122 5.573240 3.360792 4.794707 4.448007 4.147084 4.269789 3.847314 4.928606 1.795123 2.441662 3.997639 3.826223 2.210999 3.483054 4.199587 3.792337 4.099800 4.373616 0.982624 0.000000 4.535069 5.425331 3.389402 5.301710 4.437995 4.407272 3.940414 2.803662 6.187321 3.044601 3.786157 4.606855 4.727765 3.042645 3.999248 3.409315 3.144209 5.282441 5.361897 0.970677 1.546286 0.000000 4.765879 5.848237 4.452616 5.313250 3.781688 3.249190 3.317965 3.141905 5.660376 4.241608 4.326938 2.763249 3.298490 4.368657 1.821080 2.814214 1.883669 4.826152 5.082825 2.617717 3.063085 3.039388 0.000000 5.719237 6.788311 5.404737 6.233669 4.678939 4.107808 4.188031 3.856297 6.312035 4.982585 5.048667 3.437922 3.960051 5.215587 2.470813 3.519883 2.544402 5.540456 5.891084 3.125575 3.677274 3.635346 0.962147 0.000000 4.714621 5.822337 4.107270 5.275014 4.015198 3.574748 3.562386 3.067049 5.584675 3.566436 3.821541 3.208029 3.519807 3.767791 2.331101 3.047954 2.252518 4.722358 5.001588 1.623457 2.154932 2.147928 1.003368 1.584333 0.000000 3.807291 4.234776 2.724578 4.948996 3.930176 4.363756 3.310254 1.913210 6.873076 3.991399 4.727958 5.170996 5.442604 3.476286 4.801287 2.820735 3.166310 5.931045 5.672940 2.910760 3.195218 1.996059 4.095568 4.837105 3.539339 0.000000 4.444131 4.646197 3.345316 5.617114 4.714210 5.241633 4.095140 2.608294 7.678123 4.676065 5.477798 6.117041 6.373811 4.133119 5.763054 3.561513 3.998380 6.752989 6.449500 3.653364 3.943057 2.690465 5.003383 5.695792 4.423660 0.962422 0.000000 2.965658 3.406507 1.807073 4.078181 3.366864 3.867003 2.958507 2.236260 6.198399 3.512850 4.190669 4.805257 4.989077 2.823599 4.608138 2.964661 3.388488 5.275672 4.915070 3.170034 3.167862 2.394686 4.284163 5.134149 3.772803 0.974132 1.556455 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.593,-1.0803,.0283;-2.1149,-2.3376,.0286;-.6653,-.9335,-1.0692;-2.5525,-.0589,-.0764;-.8437,-.8338,1.3136;-.7006,.1571,1.5459;.0762,-1.2681,1.3871;1.9017,-1.893,.5905;-2.5168,3.2933,-.2717;.1169,1.6104,-2.0945;-.4617,2.2121,-1.6004;-.2776,1.5879,1.8429;-.6898,2.1939,1.2028;-.2993,.7447,-1.974;.694,1.6268,1.7266;1.6007,-1.605,1.4706;2.044,-.7479,1.6259;-1.8588,2.5916,-.2424;-2.344,1.7466,-.2392;2.6202,.9196,-1.1679;1.8012,1.2961,-1.5592;2.5849,-.0256,-1.386;2.4098,1.0901,1.4358;3.1598,1.5278,1.8501;2.5678,1.0973,.445;1.8735,-1.8895,-1.3225;2.0997,-2.6202,-1.9065;.9147,-1.7415,-1.4104; 0.6067352 0.5090541 0.4293715 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= 360 RedAO= T EigKep= 1.78D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 371 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.516447102913 -936.516447103 1 9.336397966549e+02 -4.147284809002e+03 1.313761941547e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 84 IRICut= 210 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.85% of shell-pairs survive, threshold= 0.20 IRatSp=85. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.98D+01 1.18D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.20D+00 2.29D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.02D-02 1.93D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.35D-04 1.41D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.83D-07 3.73D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.70D-10 9.15D-07. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.42D-13 2.93D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.04D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 486 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.734 -2.858 86.321 0.948 1.918 78.545 101.067 -2.544 103.230 0.734 2.794 93.544 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7549.500S Fri May 5 10:36:53 2023 -24.67042 -24.66495 -24.64540 -19.17885 -19.17024 -19.16997 -19.15278 -19.14615 -19.14534 -19.13140 -19.12928 -6.88169 -1.21944 -1.17935 -1.16995 -1.08119 -1.05996 -1.05949 -1.04518 -1.03577 -1.02908 -1.02382 -1.01135 -0.61166 -0.59417 -0.58857 -0.58810 -0.57018 -0.56095 -0.55448 -0.55159 -0.54069 -0.53667 -0.51972 -0.51029 -0.46267 -0.45165 -0.44897 -0.44347 -0.43348 -0.42822 -0.42131 -0.41498 -0.41017 -0.40179 -0.39640 -0.38836 -0.38467 -0.38024 -0.36396 -0.36159 -0.35184 -0.34433 -0.34216 -0.33404 -0.32181 -0.02350 -0.00533 0.01252 0.03652 0.04391 0.05874 0.06506 0.07008 0.07700 0.09104 0.10027 0.10914 0.11582 0.12514 0.13080 0.13608 0.14025 0.14733 0.15258 0.15749 0.16320 0.17056 0.17294 0.18450 0.18752 0.19534 0.19994 0.20073 0.21139 0.21679 0.21915 0.22183 0.22955 0.23443 0.23566 0.23940 0.24624 0.24797 0.25050 0.26491 0.26760 0.27286 0.27681 0.28620 0.28875 0.29486 0.30249 0.30937 0.31238 0.31401 0.32197 0.32876 0.33871 0.36145 0.36523 0.37892 0.38394 0.40632 0.41251 0.42470 0.43285 0.43908 0.44385 0.47377 0.48421 0.48715 0.49282 0.50460 0.51119 0.51909 0.52748 0.53366 0.54617 0.55899 0.56554 0.57407 0.57780 0.58569 0.59543 0.60526 0.61744 0.63588 0.64284 0.65792 0.66627 0.67677 0.69295 0.78022 0.90040 0.92731 0.93298 0.94461 0.95391 0.96126 0.96229 0.97781 0.98525 0.99756 1.01204 1.01668 1.01821 1.02842 1.03440 1.04196 1.04806 1.06312 1.06700 1.07346 1.08068 1.08348 1.10743 1.11567 1.15618 1.16134 1.22707 1.24491 1.25860 1.26685 1.27209 1.28469 1.30048 1.30438 1.31193 1.31780 1.32668 1.33185 1.34004 1.34632 1.37266 1.37793 1.38019 1.39390 1.39904 1.41215 1.42156 1.43276 1.43772 1.44585 1.46084 1.46427 1.48182 1.49188 1.50182 1.51824 1.52832 1.53774 1.55253 1.57419 1.57747 1.59862 1.61097 1.61652 1.65377 1.66821 1.67628 1.69733 1.71119 1.73456 1.74291 1.75567 1.77180 1.80348 1.82506 1.83915 1.85448 1.98576 1.99212 2.00035 2.01541 2.02359 2.06460 2.09341 2.13202 2.14137 2.17546 2.20039 2.21107 2.22437 2.23853 2.27077 2.28554 2.28866 2.31385 2.36656 2.37674 2.39546 2.41217 2.42578 2.46843 2.47157 2.51770 2.55303 2.60432 2.64910 2.65412 2.67125 2.68795 2.69725 2.73236 2.76100 2.80148 2.81656 2.86466 2.88807 3.04112 3.05090 3.06012 3.09734 3.11053 3.11356 3.12218 3.13172 3.13735 3.14504 3.15252 3.17858 3.18159 3.18901 3.21927 3.27976 3.28178 3.29110 3.29756 3.31946 3.33330 3.33544 3.36160 3.44405 3.63048 3.66178 3.67289 3.68582 3.69469 3.69779 3.74909 3.77072 3.77717 3.79589 3.80160 3.80826 3.82380 3.83055 3.86632 3.87247 3.88400 3.88499 3.89462 3.90453 3.91232 3.91738 3.92829 3.94393 3.97213 4.06949 4.23423 4.24914 4.37439 4.63608 4.65572 4.95960 4.97524 4.98427 4.99623 4.99919 5.01276 5.03610 5.10086 5.33094 5.34945 5.38548 5.39302 5.41717 5.44473 5.46498 5.54142 5.61183 5.61557 5.63886 5.65003 5.66044 5.68166 5.69619 5.71640 6.32263 6.33366 6.35337 6.39322 6.41677 6.45769 6.54085 6.64347 6.65410 14.54881 49.87161 49.87913 49.88908 49.89953 49.91019 49.92565 49.93740 49.95311 66.82438 66.83606 66.84398 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.970779 -0.269677 -0.470030 -0.415400 -0.847404 0.513123 0.498913 0.336121 0.317242 -0.583966 0.336705 -0.663297 0.356716 0.256868 0.362554 -0.618791 0.336255 -0.668354 0.297140 -0.656265 0.376242 0.324465 -0.782730 0.315804 0.422505 -0.654281 0.321956 0.286808 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.970779 -0.269677 -0.470030 -0.415400 0.164632 0.009607 0.055973 0.053584 -0.053972 0.044443 -0.044421 -0.045518 0.00000 8.51016311e-01 9.51069866e-01 -2.00329786e-01 8.67343909e+01 -2.85809473e+00 8.63212176e+01 9.48008663e-01 1.91794516e+00 7.85445194e+01 -1.7438 -0.5592 -0.0009 -0.0007 -0.0005 4.5956 49.2364 57.0947 62.8219 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.2363 57.0918 62.8209 70.2930 79.7475 87.2288 105.6627 113.6718 144.7506 153.9438 165.7974 169.6951 176.2644 184.8848 201.1121 207.8949 233.7707 255.9589 256.3525 270.0658 284.5223 303.3022 334.6691 351.0947 363.5159 366.1836 381.1907 392.1458 438.0988 476.1826 495.7164 497.2151 504.4609 521.7509 542.3960 584.9274 616.0748 632.1972 659.4034 664.9323 680.2671 731.2960 741.7325 773.5748 793.5520 819.0888 862.9263 912.8181 953.6499 999.7509 1109.8202 1136.3094 1198.3878 1349.4050 1620.2005 1624.1582 1636.4760 1664.3079 1695.9269 1706.3842 1738.3371 1820.1958 2635.4525 2844.3522 3072.0175 3482.1847 3530.5142 3588.1834 3633.1731 3643.1135 3667.3207 3676.5090 3719.4063 3728.2183 3787.5108 3874.9727 3880.6306 3882.7834 9.7134 7.3734 6.9691 6.9676 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF7 #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 8h2O-BF3/ CONF7 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 372 A 360 A 360 560 372 56 56 963.3978305715 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 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3.047954 2.252518 4.722358 5.001588 1.623457 2.154932 2.147928 1.003368 1.584333 0.000000 3.807291 4.234776 2.724578 4.948996 3.930176 4.363756 3.310254 1.913210 6.873076 3.991399 4.727958 5.170996 5.442604 3.476286 4.801287 2.820735 3.166310 5.931045 5.672940 2.910760 3.195218 1.996059 4.095568 4.837105 3.539339 0.000000 4.444131 4.646197 3.345316 5.617114 4.714210 5.241633 4.095140 2.608294 7.678123 4.676065 5.477798 6.117041 6.373811 4.133119 5.763054 3.561513 3.998380 6.752989 6.449500 3.653364 3.943057 2.690465 5.003383 5.695792 4.423660 0.962422 0.000000 2.965658 3.406507 1.807073 4.078181 3.366864 3.867003 2.958507 2.236260 6.198399 3.512850 4.190669 4.805257 4.989077 2.823599 4.608138 2.964661 3.388488 5.275672 4.915070 3.170034 3.167862 2.394686 4.284163 5.134149 3.772803 0.974132 1.556455 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.593,-1.0803,.0283;-2.1149,-2.3376,.0286;-.6653,-.9335,-1.0692;-2.5525,-.0589,-.0764;-.8437,-.8338,1.3136;-.7006,.1571,1.5459;.0762,-1.2681,1.3871;1.9017,-1.893,.5905;-2.5168,3.2933,-.2717;.1169,1.6104,-2.0945;-.4617,2.2121,-1.6004;-.2776,1.5879,1.8429;-.6898,2.1939,1.2028;-.2993,.7447,-1.974;.694,1.6268,1.7266;1.6007,-1.605,1.4706;2.044,-.7479,1.6259;-1.8588,2.5916,-.2424;-2.344,1.7466,-.2392;2.6202,.9196,-1.1679;1.8012,1.2961,-1.5592;2.5849,-.0256,-1.386;2.4098,1.0901,1.4358;3.1598,1.5278,1.8501;2.5678,1.0973,.445;1.8735,-1.8895,-1.3225;2.0997,-2.6202,-1.9065;.9147,-1.7415,-1.4104; 0.6067352 0.5090541 0.4293715 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= 360 RedAO= T EigKep= 1.78D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.516447102944 -936.516447103 1 9.336398012351e+02 -4.147284810299e+03 1.313761938264e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT75.400S Fri May 5 10:37:02 2023 -24.67042 -24.66495 -24.64540 -19.17885 -19.17024 -19.16997 -19.15278 -19.14615 -19.14535 -19.13140 -19.12928 -6.88169 -1.21944 -1.17935 -1.16995 -1.08119 -1.05996 -1.05949 -1.04518 -1.03577 -1.02908 -1.02382 -1.01135 -0.61166 -0.59417 -0.58857 -0.58810 -0.57018 -0.56095 -0.55448 -0.55159 -0.54069 -0.53667 -0.51972 -0.51029 -0.46267 -0.45165 -0.44897 -0.44347 -0.43348 -0.42822 -0.42131 -0.41498 -0.41017 -0.40179 -0.39640 -0.38836 -0.38467 -0.38024 -0.36396 -0.36159 -0.35184 -0.34433 -0.34216 -0.33404 -0.32181 -0.02350 -0.00533 0.01252 0.03652 0.04391 0.05874 0.06506 0.07008 0.07700 0.09104 0.10027 0.10914 0.11582 0.12514 0.13080 0.13608 0.14025 0.14733 0.15258 0.15749 0.16320 0.17056 0.17294 0.18450 0.18752 0.19534 0.19994 0.20073 0.21139 0.21679 0.21915 0.22183 0.22955 0.23443 0.23566 0.23940 0.24624 0.24797 0.25050 0.26491 0.26760 0.27286 0.27681 0.28620 0.28875 0.29486 0.30249 0.30937 0.31238 0.31401 0.32197 0.32876 0.33871 0.36145 0.36523 0.37892 0.38394 0.40632 0.41251 0.42470 0.43285 0.43908 0.44385 0.47377 0.48421 0.48715 0.49282 0.50460 0.51119 0.51909 0.52748 0.53366 0.54617 0.55899 0.56554 0.57407 0.57780 0.58569 0.59543 0.60526 0.61744 0.63588 0.64284 0.65792 0.66627 0.67677 0.69295 0.78022 0.90040 0.92731 0.93298 0.94461 0.95391 0.96126 0.96229 0.97781 0.98525 0.99756 1.01204 1.01668 1.01821 1.02842 1.03440 1.04196 1.04806 1.06312 1.06700 1.07346 1.08068 1.08348 1.10743 1.11567 1.15618 1.16134 1.22707 1.24491 1.25860 1.26685 1.27209 1.28469 1.30048 1.30438 1.31193 1.31780 1.32668 1.33185 1.34004 1.34632 1.37266 1.37793 1.38019 1.39390 1.39904 1.41215 1.42156 1.43276 1.43772 1.44585 1.46084 1.46427 1.48182 1.49188 1.50182 1.51824 1.52832 1.53774 1.55253 1.57419 1.57747 1.59862 1.61097 1.61652 1.65377 1.66821 1.67628 1.69733 1.71119 1.73456 1.74291 1.75567 1.77180 1.80348 1.82506 1.83915 1.85448 1.98576 1.99212 2.00035 2.01541 2.02359 2.06460 2.09341 2.13202 2.14137 2.17546 2.20039 2.21107 2.22437 2.23853 2.27077 2.28554 2.28866 2.31385 2.36656 2.37674 2.39546 2.41217 2.42578 2.46843 2.47157 2.51770 2.55303 2.60432 2.64910 2.65412 2.67125 2.68795 2.69725 2.73236 2.76100 2.80148 2.81656 2.86466 2.88807 3.04112 3.05090 3.06012 3.09734 3.11053 3.11356 3.12218 3.13172 3.13735 3.14504 3.15252 3.17858 3.18159 3.18901 3.21927 3.27976 3.28178 3.29110 3.29756 3.31946 3.33330 3.33544 3.36160 3.44405 3.63048 3.66178 3.67289 3.68582 3.69469 3.69779 3.74909 3.77072 3.77717 3.79589 3.80160 3.80826 3.82380 3.83055 3.86632 3.87247 3.88400 3.88499 3.89462 3.90453 3.91232 3.91738 3.92829 3.94393 3.97213 4.06949 4.23423 4.24914 4.37439 4.63608 4.65572 4.95960 4.97524 4.98427 4.99623 4.99919 5.01276 5.03610 5.10086 5.33094 5.34945 5.38548 5.39302 5.41717 5.44473 5.46498 5.54142 5.61183 5.61557 5.63886 5.65003 5.66044 5.68166 5.69619 5.71640 6.32263 6.33366 6.35337 6.39322 6.41677 6.45769 6.54085 6.64347 6.65410 14.54881 49.87161 49.87913 49.88908 49.89953 49.91019 49.92565 49.93740 49.95311 66.82438 66.83606 66.84398 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.970779 -0.269677 -0.470030 -0.415400 -0.847404 0.513123 0.498913 0.336121 0.317242 -0.583966 0.336705 -0.663297 0.356716 0.256868 0.362554 -0.618792 0.336255 -0.668354 0.297140 -0.656265 0.376242 0.324465 -0.782730 0.315804 0.422505 -0.654281 0.321956 0.286808 0.00000 2.1631 2.4174 -0.5092 3.2836 -71.2079 -66.8687 -80.2144 -15.2040 4.4632 11.1808 1.5558 5.8949 -7.4507 -15.2040 4.4632 11.1808 5.4470 30.6447 -7.2957 -2.5882 34.5760 13.4799 9.2934 -21.0505 -18.8009 32.6508 -1388.1507 -1000.6979 -841.7906 -96.6877 89.7409 -154.6582 69.2083 16.2356 71.5065 -339.5487 -343.5832 -327.7868 72.9881 -8.3000 -0.1097 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-201 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5164471 RMSD=1.417e-09 Dipole=-0.5297955,1.176024,0.0719636 Quadrupole=-8.8260072,-3.6777082,12.5037154,8.4258327,5.7073659,2.4597344 PG=C01 [X(B1F3H16O8)] 0 0.604678388 -1.7872623641 0.3979000458 0 0.8758868171 -3.0299164325 -0.087279743 0 -0.7260104517 -1.3856675292 0.0046685866 0 0.6923989601 -1.6837941061 1.7966524105 0 1.5835060827 -0.7890509093 -0.1674901719 0 1.6699815627 0.0822486422 0.3707077788 0 1.4229899216 -0.5003820862 -1.1324607006 0 0.1861113972 -0.0078898685 -2.7402581147 0 0.1836602518 0.7167772675 4.0889861506 0 -2.1686966244 0.6806537323 1.3402059263 0 -1.5843776598 0.8818313831 2.0879521461 0 1.6945288513 1.4674583855 0.9990842064 0 1.150587418 1.4739180331 1.8059572755 0 -1.8507879046 -0.1788847417 1.0281350453 0 1.2941465352 2.08125501 0.3493953451 0 1.084955504 0.2452516873 -2.4644494258 0 1.022266946 1.1895871525 -2.2201367148 0 0.0832007584 0.6335648987 3.1355891174 0 0.3078950918 -0.2861350838 2.9050585106 0 -1.9600909952 2.0166320396 -1.0627356617 0 -2.1261886979 1.6651038876 -0.1602999088 0 -2.0690138879 1.2506329489 -1.6489049943 0 0.5623334292 2.7033488811 -1.1977894174 0 0.6947232421 3.6075347524 -1.4988684853 0 -0.4272450903 2.5437612762 -1.1529137851 0 -1.6253531218 -0.535139161 -2.4224918088 0 -2.1793043735 -1.0776013982 -2.9926925993 0 -1.4404208976 -1.0599336885 -1.6229145715 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6047,-1.7873,.3979;.8759,-3.0299,-.0873;-.726,-1.3857,.0047;.6924,-1.6838,1.7967;1.5835,-.7891,-.1675;1.67,.0822,.3707;1.423,-.5004,-1.1325;.1861,-.0079,-2.7403;.1837,.7168,4.089;-2.1687,.6807,1.3402;-1.5844,.8818,2.088;1.6945,1.4675,.9991;1.1506,1.4739,1.806;-1.8508,-.1789,1.0281;1.2941,2.0813,.3494;1.085,.2453,-2.4644;1.0223,1.1896,-2.2201;.0832,.6336,3.1356;.3079,-.2861,2.9051;-1.9601,2.0166,-1.0627;-2.1262,1.6651,-.1603;-2.069,1.2506,-1.6489;.5623,2.7033,-1.1978;.6947,3.6075,-1.4989;-.4272,2.5438,-1.1529;-1.6254,-.5351,-2.4225;-2.1793,-1.0776,-2.9927;-1.4404,-1.0599,-1.6229; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF7 #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 8h2O-BF3/ CONF7 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 372 A 360 A 360 560 372 56 56 963.3978305715 28 28 28 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) -0.0312068744 0.000000 1.361302 0.000000 1.444521 2.297408 0.000000 1.405314 2.322695 2.304771 0.000000 1.508044 2.351305 2.391539 2.335057 0.000000 2.151902 3.244366 2.833644 2.471415 1.027764 0.000000 2.160486 2.791105 2.587469 3.242519 1.019933 1.630944 0.000000 3.631722 4.080040 3.203882 4.862976 3.030191 3.447913 2.087446 0.000000 4.480133 5.653149 4.682886 3.358028 4.727016 4.054303 5.502810 6.867585 0.000000 3.830164 5.007548 2.852137 3.739629 4.302581 4.004181 4.517647 4.761239 3.618105 0.000000 3.843475 5.107476 3.196626 3.442528 4.232535 3.765517 4.617990 5.218989 2.675320 0.970065 0.000000 3.484595 4.698589 3.871460 3.401584 2.542647 1.521271 2.913694 4.293560 3.520474 3.957264 3.504257 0.000000 3.593875 4.893295 3.865681 3.190794 3.033635 2.065540 3.550544 4.877914 2.592379 3.444392 2.812494 0.973118 0.000000 3.002231 4.099669 1.941374 3.053387 3.687302 3.591131 3.935626 4.287072 3.782856 0.968122 1.522927 3.909036 3.513548 0.000000 3.929777 5.146815 4.027334 4.078265 2.930794 2.034142 2.979488 3.890787 4.132737 3.864540 3.570308 0.979361 1.584626 3.931861 0.000000 3.543279 4.052329 3.469299 4.693858 2.567948 2.899473 1.563468 0.973690 6.631907 5.025060 5.315537 3.723095 4.444131 4.582208 3.366362 0.000000 3.986243 4.730192 3.825986 4.949720 2.905745 2.891057 2.049296 1.550366 6.382150 4.808045 5.044694 3.300384 4.038161 4.547354 2.733402 0.977440 0.000000 3.691515 4.943312 3.812451 2.744818 3.896804 3.235180 4.614880 5.911653 0.962280 2.880392 1.984943 2.802929 1.900902 2.973508 3.365274 5.702169 5.465785 0.000000 2.937228 4.099395 3.269586 1.824790 3.364619 2.900676 4.194151 5.653481 1.556583 3.084956 2.369073 2.937785 2.239630 2.862561 3.620586 5.451404 5.381051 0.974413 0.000000 4.814677 5.870429 3.773321 5.376333 4.607646 4.355919 4.217281 3.393959 5.729357 2.757260 3.369832 4.231895 4.266176 3.033806 3.548007 3.791424 3.304246 4.869687 5.117606 0.000000 4.437122 5.573240 3.360792 4.794707 4.448007 4.147084 4.269789 3.847314 4.928606 1.795123 2.441662 3.997639 3.826223 2.210999 3.483054 4.199587 3.792337 4.099800 4.373616 0.982624 0.000000 4.535069 5.425331 3.389402 5.301710 4.437995 4.407272 3.940414 2.803662 6.187321 3.044601 3.786157 4.606855 4.727765 3.042645 3.999248 3.409315 3.144209 5.282441 5.361897 0.970677 1.546286 0.000000 4.765879 5.848237 4.452616 5.313250 3.781688 3.249190 3.317965 3.141905 5.660376 4.241608 4.326938 2.763249 3.298490 4.368657 1.821080 2.814214 1.883669 4.826152 5.082825 2.617717 3.063085 3.039388 0.000000 5.719237 6.788311 5.404737 6.233669 4.678939 4.107808 4.188031 3.856297 6.312035 4.982585 5.048667 3.437922 3.960051 5.215587 2.470813 3.519883 2.544402 5.540456 5.891084 3.125575 3.677274 3.635346 0.962147 0.000000 4.714621 5.822337 4.107270 5.275014 4.015198 3.574748 3.562386 3.067049 5.584675 3.566436 3.821541 3.208029 3.519807 3.767791 2.331101 3.047954 2.252518 4.722358 5.001588 1.623457 2.154932 2.147928 1.003368 1.584333 0.000000 3.807291 4.234776 2.724578 4.948996 3.930176 4.363756 3.310254 1.913210 6.873076 3.991399 4.727958 5.170996 5.442604 3.476286 4.801287 2.820735 3.166310 5.931045 5.672940 2.910760 3.195218 1.996059 4.095568 4.837105 3.539339 0.000000 4.444131 4.646197 3.345316 5.617114 4.714210 5.241633 4.095140 2.608294 7.678123 4.676065 5.477798 6.117041 6.373811 4.133119 5.763054 3.561513 3.998380 6.752989 6.449500 3.653364 3.943057 2.690465 5.003383 5.695792 4.423660 0.962422 0.000000 2.965658 3.406507 1.807073 4.078181 3.366864 3.867003 2.958507 2.236260 6.198399 3.512850 4.190669 4.805257 4.989077 2.823599 4.608138 2.964661 3.388488 5.275672 4.915070 3.170034 3.167862 2.394686 4.284163 5.134149 3.772803 0.974132 1.556455 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.593,-1.0803,.0283;-2.1149,-2.3376,.0286;-.6653,-.9335,-1.0692;-2.5525,-.0589,-.0764;-.8437,-.8338,1.3136;-.7006,.1571,1.5459;.0762,-1.2681,1.3871;1.9017,-1.893,.5905;-2.5168,3.2933,-.2717;.1169,1.6104,-2.0945;-.4617,2.2121,-1.6004;-.2776,1.5879,1.8429;-.6898,2.1939,1.2028;-.2993,.7447,-1.974;.694,1.6268,1.7266;1.6007,-1.605,1.4706;2.044,-.7479,1.6259;-1.8588,2.5916,-.2424;-2.344,1.7466,-.2392;2.6202,.9196,-1.1679;1.8012,1.2961,-1.5592;2.5849,-.0256,-1.386;2.4098,1.0901,1.4358;3.1598,1.5278,1.8501;2.5678,1.0973,.445;1.8735,-1.8895,-1.3225;2.0997,-2.6202,-1.9065;.9147,-1.7415,-1.4104; 0.6067352 0.5090541 0.4293715 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= 360 RedAO= T EigKep= 1.78D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.516447102945 -936.516447103 1 9.336398012351e+02 -4.147284810299e+03 1.313761938264e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.3164 169.46 0.0173 0.000 56 57 0.69518 -936.247573857 2 Singlet-A 7.6306 162.48 0.0509 0.000 55 57 0.66226 56 58 0.20704 3 Singlet-A 7.8821 157.30 0.0264 0.000 54 57 0.66828 54 58 -0.13785 4 Singlet-A 7.9331 156.29 0.0269 0.000 53 57 0.60084 53 58 0.10618 55 57 -0.11023 56 58 0.30226 5 Singlet-A 7.9466 156.02 0.0034 0.000 53 57 -0.30356 54 57 -0.10533 55 57 -0.16120 55 58 0.10304 56 58 0.58595 6 Singlet-A 8.0759 153.52 0.0284 0.000 50 57 0.11011 52 57 0.63521 52 59 0.23704 7 Singlet-A 8.2065 151.08 0.0812 0.000 50 57 0.20904 50 58 -0.30081 51 57 0.54537 55 58 -0.15374 8 Singlet-A 8.2235 150.77 0.0187 0.000 50 57 0.54124 51 57 -0.18363 51 58 -0.32986 52 57 -0.12278 9 Singlet-A 8.2848 149.65 0.0085 0.000 51 57 0.15562 55 58 0.62806 56 59 -0.22796 10 Singlet-A 8.3855 147.85 0.0075 0.000 55 58 0.22332 55 59 -0.14004 56 59 0.63654 11 Singlet-A 8.5349 145.27 0.0007 0.000 53 57 -0.13741 53 58 0.33338 54 58 0.58737 12 Singlet-A 8.5616 144.81 0.0037 0.000 53 58 0.58747 54 57 -0.13127 54 58 -0.32829 13 Singlet-A 8.6938 142.61 0.0308 0.000 49 57 -0.11207 55 59 0.66104 56 59 0.15297 14 Singlet-A 8.8204 140.57 0.0263 0.000 52 57 -0.23406 52 58 -0.18434 52 59 0.49065 52 62 0.10679 53 59 -0.19324 54 59 0.30778 15 Singlet-A 8.8509 140.08 0.0091 0.000 49 57 0.11736 50 58 0.17479 51 57 0.22898 51 58 -0.19554 52 58 0.54261 52 59 0.13347 16 Singlet-A 8.8871 139.51 0.0040 0.000 47 57 0.17834 49 57 -0.20455 50 58 -0.24746 51 57 -0.19630 51 58 0.27063 52 58 0.38596 54 59 0.24158 17 Singlet-A 8.8964 139.36 0.0046 0.000 49 57 0.30739 52 59 -0.23169 53 59 0.21424 54 59 0.50516 18 Singlet-A 8.9448 138.61 0.0054 0.000 49 57 0.21802 50 57 0.11764 51 58 0.13118 52 59 0.27728 53 59 0.51765 54 59 -0.17841 19 Singlet-A 8.9945 137.84 0.0071 0.000 49 57 0.38859 50 57 0.23028 50 58 0.11720 50 59 0.11688 51 58 0.36701 53 59 -0.29963 20 Singlet-A 9.0125 137.57 0.0018 0.000 47 57 -0.17533 49 57 -0.33388 50 57 0.21958 50 58 0.40205 50 59 0.10824 51 57 0.14217 51 58 0.19249 53 59 0.13916 54 59 0.16791 PT5204.600S Fri May 5 10:47:54 2023 -24.67042 -24.66495 -24.64540 -19.17885 -19.17024 -19.16997 -19.15278 -19.14615 -19.14535 -19.13140 -19.12928 -6.88169 -1.21944 -1.17935 -1.16995 -1.08119 -1.05996 -1.05949 -1.04518 -1.03577 -1.02908 -1.02382 -1.01135 -0.61166 -0.59417 -0.58857 -0.58810 -0.57018 -0.56095 -0.55448 -0.55159 -0.54069 -0.53667 -0.51972 -0.51029 -0.46267 -0.45165 -0.44897 -0.44347 -0.43348 -0.42822 -0.42131 -0.41498 -0.41017 -0.40179 -0.39640 -0.38836 -0.38467 -0.38024 -0.36396 -0.36159 -0.35184 -0.34433 -0.34216 -0.33404 -0.32181 -0.02350 -0.00533 0.01252 0.03652 0.04391 0.05874 0.06506 0.07008 0.07700 0.09104 0.10027 0.10914 0.11582 0.12514 0.13080 0.13608 0.14025 0.14733 0.15258 0.15749 0.16320 0.17056 0.17294 0.18450 0.18752 0.19534 0.19994 0.20073 0.21139 0.21679 0.21915 0.22183 0.22955 0.23443 0.23566 0.23940 0.24624 0.24797 0.25050 0.26491 0.26760 0.27286 0.27681 0.28620 0.28875 0.29486 0.30249 0.30937 0.31238 0.31401 0.32197 0.32876 0.33871 0.36145 0.36523 0.37892 0.38394 0.40632 0.41251 0.42470 0.43285 0.43908 0.44385 0.47377 0.48421 0.48715 0.49282 0.50460 0.51119 0.51909 0.52748 0.53366 0.54617 0.55899 0.56554 0.57407 0.57780 0.58569 0.59543 0.60526 0.61744 0.63588 0.64284 0.65792 0.66627 0.67677 0.69295 0.78022 0.90040 0.92731 0.93298 0.94461 0.95391 0.96126 0.96229 0.97781 0.98525 0.99756 1.01204 1.01668 1.01821 1.02842 1.03440 1.04196 1.04806 1.06312 1.06700 1.07346 1.08068 1.08348 1.10743 1.11567 1.15618 1.16134 1.22707 1.24491 1.25860 1.26685 1.27209 1.28469 1.30048 1.30438 1.31193 1.31780 1.32668 1.33185 1.34004 1.34632 1.37266 1.37793 1.38019 1.39390 1.39904 1.41215 1.42156 1.43276 1.43772 1.44585 1.46084 1.46427 1.48182 1.49188 1.50182 1.51824 1.52832 1.53774 1.55253 1.57419 1.57747 1.59862 1.61097 1.61652 1.65377 1.66821 1.67628 1.69733 1.71119 1.73456 1.74291 1.75567 1.77180 1.80348 1.82506 1.83915 1.85448 1.98576 1.99212 2.00035 2.01541 2.02359 2.06460 2.09341 2.13202 2.14137 2.17546 2.20039 2.21107 2.22437 2.23853 2.27077 2.28554 2.28866 2.31385 2.36656 2.37674 2.39546 2.41217 2.42578 2.46843 2.47157 2.51770 2.55303 2.60432 2.64910 2.65412 2.67125 2.68795 2.69725 2.73236 2.76100 2.80148 2.81656 2.86466 2.88807 3.04112 3.05090 3.06012 3.09734 3.11053 3.11356 3.12218 3.13172 3.13735 3.14504 3.15252 3.17858 3.18159 3.18901 3.21927 3.27976 3.28178 3.29110 3.29756 3.31946 3.33330 3.33544 3.36160 3.44405 3.63048 3.66178 3.67289 3.68582 3.69469 3.69779 3.74909 3.77072 3.77717 3.79589 3.80160 3.80826 3.82380 3.83055 3.86632 3.87247 3.88400 3.88499 3.89462 3.90453 3.91232 3.91738 3.92829 3.94393 3.97213 4.06949 4.23423 4.24914 4.37439 4.63608 4.65572 4.95960 4.97524 4.98427 4.99623 4.99919 5.01276 5.03610 5.10086 5.33094 5.34945 5.38548 5.39302 5.41717 5.44473 5.46498 5.54142 5.61183 5.61557 5.63886 5.65003 5.66044 5.68166 5.69619 5.71640 6.32263 6.33366 6.35337 6.39322 6.41677 6.45769 6.54085 6.64347 6.65410 14.54881 49.87161 49.87913 49.88908 49.89953 49.91019 49.92565 49.93740 49.95311 66.82438 66.83606 66.84398 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.970779 -0.269677 -0.470030 -0.415400 -0.847404 0.513123 0.498913 0.336121 0.317242 -0.583966 0.336705 -0.663297 0.356716 0.256868 0.362554 -0.618792 0.336255 -0.668354 0.297140 -0.656265 0.376242 0.324465 -0.782730 0.315804 0.422505 -0.654281 0.321956 0.286808 0.00000 2.1631 2.4174 -0.5092 3.2836 -71.2079 -66.8687 -80.2144 -15.2040 4.4632 11.1808 1.5558 5.8949 -7.4507 -15.2040 4.4632 11.1808 5.4470 30.6447 -7.2957 -2.5882 34.5760 13.4799 9.2934 -21.0505 -18.8009 32.6508 -1388.1507 -1000.6979 -841.7906 -96.6877 89.7409 -154.6582 69.2083 16.2356 71.5065 -339.5487 -343.5832 -327.7868 72.9881 -8.3000 -0.1097 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-201 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5164471 RMSD=1.417e-09 PG=C01 [X(B1F3H16O8)] 0 0.604678388 -1.7872623641 0.3979000458 0 0.8758868171 -3.0299164325 -0.087279743 0 -0.7260104517 -1.3856675292 0.0046685866 0 0.6923989601 -1.6837941061 1.7966524105 0 1.5835060827 -0.7890509093 -0.1674901719 0 1.6699815627 0.0822486422 0.3707077788 0 1.4229899216 -0.5003820862 -1.1324607006 0 0.1861113972 -0.0078898685 -2.7402581147 0 0.1836602518 0.7167772675 4.0889861506 0 -2.1686966244 0.6806537323 1.3402059263 0 -1.5843776598 0.8818313831 2.0879521461 0 1.6945288513 1.4674583855 0.9990842064 0 1.150587418 1.4739180331 1.8059572755 0 -1.8507879046 -0.1788847417 1.0281350453 0 1.2941465352 2.08125501 0.3493953451 0 1.084955504 0.2452516873 -2.4644494258 0 1.022266946 1.1895871525 -2.2201367148 0 0.0832007584 0.6335648987 3.1355891174 0 0.3078950918 -0.2861350838 2.9050585106 0 -1.9600909952 2.0166320396 -1.0627356617 0 -2.1261886979 1.6651038876 -0.1602999088 0 -2.0690138879 1.2506329489 -1.6489049943 0 0.5623334292 2.7033488811 -1.1977894174 0 0.6947232421 3.6075347524 -1.4988684853 0 -0.4272450903 2.5437612762 -1.1529137851 0 -1.6253531218 -0.535139161 -2.4224918088 0 -2.1793043735 -1.0776013982 -2.9926925993 0 -1.4404208976 -1.0599336885 -1.6229145715 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6047,-1.7873,.3979;.8759,-3.0299,-.0873;-.726,-1.3857,.0047;.6924,-1.6838,1.7967;1.5835,-.7891,-.1675;1.67,.0822,.3707;1.423,-.5004,-1.1325;.1861,-.0079,-2.7403;.1837,.7168,4.089;-2.1687,.6807,1.3402;-1.5844,.8818,2.088;1.6945,1.4675,.9991;1.1506,1.4739,1.806;-1.8508,-.1789,1.0281;1.2941,2.0813,.3494;1.085,.2453,-2.4644;1.0223,1.1896,-2.2201;.0832,.6336,3.1356;.3079,-.2861,2.9051;-1.9601,2.0166,-1.0627;-2.1262,1.6651,-.1603;-2.069,1.2506,-1.6489;.5623,2.7033,-1.1978;.6947,3.6075,-1.4989;-.4272,2.5438,-1.1529;-1.6254,-.5351,-2.4225;-2.1793,-1.0776,-2.9927;-1.4404,-1.0599,-1.6229; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF7 #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 8h2O-BF3/ CONF7 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 684 A 612 A 612 872 684 56 56 963.3978305715 28 28 28 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) -0.0312068744 0.000000 1.361302 0.000000 1.444521 2.297408 0.000000 1.405314 2.322695 2.304771 0.000000 1.508044 2.351305 2.391539 2.335057 0.000000 2.151902 3.244366 2.833644 2.471415 1.027764 0.000000 2.160486 2.791105 2.587469 3.242519 1.019933 1.630944 0.000000 3.631722 4.080040 3.203882 4.862976 3.030191 3.447913 2.087446 0.000000 4.480133 5.653149 4.682886 3.358028 4.727016 4.054303 5.502810 6.867585 0.000000 3.830164 5.007548 2.852137 3.739629 4.302581 4.004181 4.517647 4.761239 3.618105 0.000000 3.843475 5.107476 3.196626 3.442528 4.232535 3.765517 4.617990 5.218989 2.675320 0.970065 0.000000 3.484595 4.698589 3.871460 3.401584 2.542647 1.521271 2.913694 4.293560 3.520474 3.957264 3.504257 0.000000 3.593875 4.893295 3.865681 3.190794 3.033635 2.065540 3.550544 4.877914 2.592379 3.444392 2.812494 0.973118 0.000000 3.002231 4.099669 1.941374 3.053387 3.687302 3.591131 3.935626 4.287072 3.782856 0.968122 1.522927 3.909036 3.513548 0.000000 3.929777 5.146815 4.027334 4.078265 2.930794 2.034142 2.979488 3.890787 4.132737 3.864540 3.570308 0.979361 1.584626 3.931861 0.000000 3.543279 4.052329 3.469299 4.693858 2.567948 2.899473 1.563468 0.973690 6.631907 5.025060 5.315537 3.723095 4.444131 4.582208 3.366362 0.000000 3.986243 4.730192 3.825986 4.949720 2.905745 2.891057 2.049296 1.550366 6.382150 4.808045 5.044694 3.300384 4.038161 4.547354 2.733402 0.977440 0.000000 3.691515 4.943312 3.812451 2.744818 3.896804 3.235180 4.614880 5.911653 0.962280 2.880392 1.984943 2.802929 1.900902 2.973508 3.365274 5.702169 5.465785 0.000000 2.937228 4.099395 3.269586 1.824790 3.364619 2.900676 4.194151 5.653481 1.556583 3.084956 2.369073 2.937785 2.239630 2.862561 3.620586 5.451404 5.381051 0.974413 0.000000 4.814677 5.870429 3.773321 5.376333 4.607646 4.355919 4.217281 3.393959 5.729357 2.757260 3.369832 4.231895 4.266176 3.033806 3.548007 3.791424 3.304246 4.869687 5.117606 0.000000 4.437122 5.573240 3.360792 4.794707 4.448007 4.147084 4.269789 3.847314 4.928606 1.795123 2.441662 3.997639 3.826223 2.210999 3.483054 4.199587 3.792337 4.099800 4.373616 0.982624 0.000000 4.535069 5.425331 3.389402 5.301710 4.437995 4.407272 3.940414 2.803662 6.187321 3.044601 3.786157 4.606855 4.727765 3.042645 3.999248 3.409315 3.144209 5.282441 5.361897 0.970677 1.546286 0.000000 4.765879 5.848237 4.452616 5.313250 3.781688 3.249190 3.317965 3.141905 5.660376 4.241608 4.326938 2.763249 3.298490 4.368657 1.821080 2.814214 1.883669 4.826152 5.082825 2.617717 3.063085 3.039388 0.000000 5.719237 6.788311 5.404737 6.233669 4.678939 4.107808 4.188031 3.856297 6.312035 4.982585 5.048667 3.437922 3.960051 5.215587 2.470813 3.519883 2.544402 5.540456 5.891084 3.125575 3.677274 3.635346 0.962147 0.000000 4.714621 5.822337 4.107270 5.275014 4.015198 3.574748 3.562386 3.067049 5.584675 3.566436 3.821541 3.208029 3.519807 3.767791 2.331101 3.047954 2.252518 4.722358 5.001588 1.623457 2.154932 2.147928 1.003368 1.584333 0.000000 3.807291 4.234776 2.724578 4.948996 3.930176 4.363756 3.310254 1.913210 6.873076 3.991399 4.727958 5.170996 5.442604 3.476286 4.801287 2.820735 3.166310 5.931045 5.672940 2.910760 3.195218 1.996059 4.095568 4.837105 3.539339 0.000000 4.444131 4.646197 3.345316 5.617114 4.714210 5.241633 4.095140 2.608294 7.678123 4.676065 5.477798 6.117041 6.373811 4.133119 5.763054 3.561513 3.998380 6.752989 6.449500 3.653364 3.943057 2.690465 5.003383 5.695792 4.423660 0.962422 0.000000 2.965658 3.406507 1.807073 4.078181 3.366864 3.867003 2.958507 2.236260 6.198399 3.512850 4.190669 4.805257 4.989077 2.823599 4.608138 2.964661 3.388488 5.275672 4.915070 3.170034 3.167862 2.394686 4.284163 5.134149 3.772803 0.974132 1.556455 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.593,-1.0803,.0283;-2.1149,-2.3376,.0286;-.6653,-.9335,-1.0692;-2.5525,-.0589,-.0764;-.8437,-.8338,1.3136;-.7006,.1571,1.5459;.0762,-1.2681,1.3871;1.9017,-1.893,.5905;-2.5168,3.2933,-.2717;.1169,1.6104,-2.0945;-.4617,2.2121,-1.6004;-.2776,1.5879,1.8429;-.6898,2.1939,1.2028;-.2993,.7447,-1.974;.694,1.6268,1.7266;1.6007,-1.605,1.4706;2.044,-.7479,1.6259;-1.8588,2.5916,-.2424;-2.344,1.7466,-.2392;2.6202,.9196,-1.1679;1.8012,1.2961,-1.5592;2.5849,-.0256,-1.386;2.4098,1.0901,1.4358;3.1598,1.5278,1.8501;2.5678,1.0973,.445;1.8735,-1.8895,-1.3225;2.0997,-2.6202,-1.9065;.9147,-1.7415,-1.4104; 0.6067352 0.5090541 0.4293715 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= 612 RedAO= T EigKep= 3.95D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.522896714051 -936.563531617590 -0.040634903539 -936.563741045704 -0.000209428114 -936.564025642379 -0.000284596676 -936.564043586717 -0.000017944338 -936.564044870694 -0.000001283977 -936.564044987226 -0.000000116532 -936.564045000441 -0.000000013215 -936.564045000498 -0.000000000057 -936.564045000671 -0.000000000173 -936.564045001 10 9.335029772820e+02 -4.147536446973e+03 1.314102800994e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2595.200S Fri May 5 10:53:19 2023 -24.66643 -24.66174 -24.64286 -19.17543 -19.16757 -19.16749 -19.15086 -19.14486 -19.14442 -19.13007 -19.12835 -6.86991 -1.21417 -1.17472 -1.16558 -1.07730 -1.05631 -1.05605 -1.04246 -1.03328 -1.02650 -1.02110 -1.00891 -0.60679 -0.59037 -0.58481 -0.58437 -0.56725 -0.55823 -0.55189 -0.54814 -0.53832 -0.53321 -0.51538 -0.50644 -0.46110 -0.44928 -0.44715 -0.44119 -0.43134 -0.42619 -0.41995 -0.41365 -0.40843 -0.40034 -0.39493 -0.38708 -0.38295 -0.37893 -0.36212 -0.35990 -0.35033 -0.34360 -0.34158 -0.33325 -0.32134 -0.02260 -0.00498 0.01195 0.03549 0.04346 0.05785 0.06419 0.06937 0.07619 0.09066 0.09990 0.10885 0.11651 0.12354 0.12868 0.13390 0.13884 0.14675 0.15197 0.15493 0.16066 0.16806 0.17023 0.18160 0.18260 0.19258 0.19597 0.19698 0.20459 0.21329 0.21617 0.22018 0.22527 0.23071 0.23210 0.23512 0.24078 0.24355 0.24682 0.25712 0.26056 0.26446 0.27281 0.27896 0.28260 0.28557 0.29272 0.29842 0.30221 0.30625 0.30802 0.32282 0.32466 0.34554 0.35399 0.36738 0.37378 0.38593 0.39062 0.40035 0.41515 0.41762 0.42227 0.42945 0.43761 0.44792 0.46093 0.46778 0.47499 0.47894 0.49278 0.49638 0.50105 0.51179 0.51336 0.52166 0.53218 0.54007 0.54594 0.55268 0.55622 0.56891 0.58147 0.59261 0.59979 0.60965 0.61482 0.62102 0.63870 0.65362 0.65787 0.66155 0.66842 0.67836 0.68896 0.69585 0.70324 0.72255 0.73394 0.73714 0.74268 0.75877 0.76309 0.78364 0.79074 0.79941 0.80499 0.81547 0.81992 0.83483 0.84477 0.84833 0.85739 0.87446 0.87855 0.88682 0.89246 0.90233 0.91087 0.92019 0.93370 0.94532 0.95143 0.95814 0.96406 0.96956 0.97639 0.98313 0.98649 0.99435 0.99684 1.00355 1.01574 1.01858 1.02958 1.03595 1.03978 1.04819 1.06278 1.06630 1.07199 1.08063 1.08692 1.09384 1.09677 1.10910 1.11430 1.11814 1.13655 1.14634 1.15116 1.15622 1.16784 1.17477 1.18743 1.20062 1.20964 1.22320 1.23593 1.23908 1.24559 1.25421 1.25931 1.26306 1.27813 1.28907 1.29467 1.30792 1.31660 1.32546 1.32989 1.33315 1.34660 1.35065 1.36124 1.36904 1.37167 1.38354 1.38992 1.39226 1.40462 1.41398 1.41918 1.42574 1.43171 1.43555 1.45024 1.45769 1.46662 1.47799 1.49151 1.51002 1.51214 1.51934 1.52885 1.53543 1.55353 1.56016 1.57412 1.59209 1.60012 1.60785 1.61467 1.63006 1.64240 1.64827 1.66441 1.68998 1.70463 1.72845 1.73014 1.74365 1.75337 1.77361 1.82310 1.82998 1.84246 1.85489 1.86592 1.89076 1.90439 1.91905 1.93985 1.94091 1.98315 2.00154 2.00543 2.04185 2.04797 2.06727 2.08052 2.10497 2.11925 2.12973 2.17197 2.17942 2.20514 2.22056 2.25312 2.27502 2.30227 2.35022 2.35537 2.40154 2.41065 2.52001 2.58163 2.61381 2.63438 2.66327 2.67508 2.70846 2.72127 2.73820 2.74920 2.77114 2.78162 2.79145 2.80460 2.81442 2.82653 2.88805 2.89367 2.97207 2.99761 3.01253 3.03907 3.05389 3.06018 3.13240 3.16542 3.18183 3.19227 3.19582 3.21408 3.22085 3.24266 3.27022 3.28434 3.29952 3.30224 3.31890 3.33416 3.35172 3.36301 3.37853 3.38309 3.40098 3.40649 3.41137 3.41940 3.42856 3.43090 3.44062 3.45481 3.45608 3.46601 3.48303 3.48672 3.49162 3.50378 3.51203 3.52234 3.53729 3.54124 3.56771 3.60141 3.62611 3.64301 3.67063 3.76336 3.77079 3.80511 3.81047 3.84066 3.88719 3.92504 3.94055 4.00415 4.01940 4.02272 4.04860 4.08551 4.09278 4.10964 4.12928 4.15453 4.16704 4.17741 4.18773 4.20598 4.21396 4.23109 4.26691 4.30525 4.31270 4.33594 4.34152 4.34166 4.36267 4.37746 4.38882 4.40475 4.60711 4.61052 4.63279 4.65396 4.65701 4.67401 4.68216 4.68446 4.69012 4.70280 4.71521 4.71842 4.72355 4.73132 4.75566 4.79087 4.79487 4.80172 4.82362 4.83030 4.83975 4.85163 4.88068 4.89038 4.89646 4.91619 4.95220 4.97312 4.98644 4.99905 5.03715 5.05774 5.07142 5.07255 5.08924 5.09798 5.10417 5.11167 5.13789 5.15375 5.15456 5.16855 5.17032 5.19409 5.20448 5.21592 5.23029 5.23841 5.24536 5.26322 5.26897 5.27731 5.28220 5.28733 5.29106 5.31016 5.32573 5.32901 5.34801 5.36376 5.36616 5.38185 5.38841 5.40604 5.42579 5.44228 5.44657 5.46147 5.46509 5.48093 5.49002 5.50092 5.51712 5.52364 5.54230 5.54631 5.57323 5.57841 5.58640 5.59566 5.60615 5.61843 5.62369 5.63906 5.65558 5.66315 5.71049 5.71908 5.73445 5.74631 5.74893 5.75323 5.76598 5.79347 5.80586 5.81177 5.86705 5.87712 5.94351 6.08592 6.42806 6.47745 6.49914 6.53327 6.55508 6.59224 6.63750 6.64316 6.65284 6.65825 6.66837 6.71154 6.74818 6.76068 6.78333 6.81774 6.86020 6.88840 6.89967 6.91590 6.94049 6.97040 6.97136 6.97523 6.98365 6.99279 6.99569 7.01450 7.01636 7.03488 7.06430 7.07247 7.09495 7.10938 7.13417 7.15290 7.18108 7.23740 7.33085 7.37081 7.43052 7.45350 7.48953 7.64847 8.00858 8.04775 14.32267 14.32557 14.34949 14.37541 14.38084 14.38240 14.39154 14.39981 14.40287 14.41462 14.42057 14.42616 14.43075 14.43460 14.44147 14.44774 14.46108 14.46839 14.47364 14.47566 14.48206 14.48360 14.49192 14.58513 14.65010 14.65513 14.65600 14.66350 14.67880 14.68207 14.70964 14.76389 14.95478 15.01418 15.02589 15.04131 15.04241 15.05492 15.06821 15.10294 16.00808 19.33008 19.34773 19.36063 19.36591 19.37345 19.39259 19.40916 19.42099 19.44662 19.47851 19.52179 19.57815 19.61495 19.63677 19.65577 49.98704 49.99256 50.01323 50.03062 50.04796 50.06051 50.07141 50.10757 66.98621 67.05331 67.09399 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.127957 -0.359949 -0.431573 -0.408868 -1.057865 0.592456 0.579684 0.303741 0.277159 -0.600845 0.305896 -0.722672 0.324860 0.278793 0.385726 -0.652332 0.335701 -0.620695 0.345528 -0.677572 0.383739 0.292661 -0.778983 0.272480 0.506669 -0.615390 0.282102 0.331591 -0.00000 2.2223 2.3930 -0.3845 3.2883 -70.6869 -66.4377 -79.0852 -14.7408 4.1642 10.5897 1.3830 5.6322 -7.0153 -14.7408 4.1642 10.5897 6.4742 30.4551 -5.9905 -1.9418 33.4330 12.8476 9.4235 -20.1203 -18.2742 31.2754 -1380.2477 -997.8376 -832.5771 -91.0253 85.0948 -152.7061 64.5018 15.8614 68.3811 -339.0982 -341.5401 -323.7672 71.2143 -8.6816 0.3246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-201 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.564045 RMSD=3.213e-09 Dipole=-0.4891157,1.1969684,0.0412126 Quadrupole=-8.3246286,-3.737983,12.0626116,8.0427985,5.4483425,2.4119559 PG=C01 [X(B1F3H16O8)] 0 0.604678388 -1.7872623641 0.3979000458 0 0.8758868171 -3.0299164325 -0.087279743 0 -0.7260104517 -1.3856675292 0.0046685866 0 0.6923989601 -1.6837941061 1.7966524105 0 1.5835060827 -0.7890509093 -0.1674901719 0 1.6699815627 0.0822486422 0.3707077788 0 1.4229899216 -0.5003820862 -1.1324607006 0 0.1861113972 -0.0078898685 -2.7402581147 0 0.1836602518 0.7167772675 4.0889861506 0 -2.1686966244 0.6806537323 1.3402059263 0 -1.5843776598 0.8818313831 2.0879521461 0 1.6945288513 1.4674583855 0.9990842064 0 1.150587418 1.4739180331 1.8059572755 0 -1.8507879046 -0.1788847417 1.0281350453 0 1.2941465352 2.08125501 0.3493953451 0 1.084955504 0.2452516873 -2.4644494258 0 1.022266946 1.1895871525 -2.2201367148 0 0.0832007584 0.6335648987 3.1355891174 0 0.3078950918 -0.2861350838 2.9050585106 0 -1.9600909952 2.0166320396 -1.0627356617 0 -2.1261886979 1.6651038876 -0.1602999088 0 -2.0690138879 1.2506329489 -1.6489049943 0 0.5623334292 2.7033488811 -1.1977894174 0 0.6947232421 3.6075347524 -1.4988684853 0 -0.4272450903 2.5437612762 -1.1529137851 0 -1.6253531218 -0.535139161 -2.4224918088 0 -2.1793043735 -1.0776013982 -2.9926925993 0 -1.4404208976 -1.0599336885 -1.6229145715