Gaussian 16 GINC-CIBELES2-016 LAMSABHI Optimization 8h2O-BF3/ CONF24 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:1.3696,-.7972,.5926;2.6124,-1.2386,.9323;1.4485,.0343,-.5486;.4917,-1.8576,.3228;.7816,-.0173,1.7358;1.1649,.9069,1.8385;-.2773,.1032,1.7637;-1.0604,1.1184,-2.0848;-2.231,-2.0529,.245;-1.6323,.4469,1.7689;-1.6806,1.3504,1.4115;1.4255,2.5009,1.7679;.6015,2.8337,1.3604;-2.1328,-.1458,1.1536;2.1332,2.6989,1.1506;-.4559,1.8154,-1.7752;.3317,1.3275,-1.5045;-2.7429,-1.2617,.0596;-2.4987,-1.0072,-.8492;-1.0252,2.9076,.5297;-.8852,2.5597,-.3931;-1.5156,3.7283,.4578;.3171,-2.1656,-2.4983;.4355,-2.3059,-1.5479;1.1174,-1.7061,-2.7647;-1.7928,-.554,-2.4706;-2.3507,-.699,-3.2374;-1.0129,-1.1582,-2.5644; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084040/Gau-5223.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084040/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF24/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF24 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 11 12 12 13 14 16 16 18 19 20 20 23 23 23 26 26 2 3 4 5 17 24 6 7 12 10 16 26 18 11 14 20 13 15 20 18 17 21 19 26 21 22 24 25 28 27 28 1.362 1.4142 1.4028 1.5036 1.9579 1.9245 1.0058 1.0661 1.6167 1.398 0.9732 1.866 0.9604 0.9727 0.9902 1.9058 0.9777 0.9597 1.828 1.6776 0.9652 1.6273 0.9749 1.8255 0.9961 0.9588 0.9679 0.9605 1.6698 0.9594 0.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 16 7 7 11 10 6 6 13 12 8 8 17 3 9 9 14 11 11 11 13 13 21 24 24 25 4 8 8 8 19 19 27 1 1 1 1 1 1 3 4 5 5 5 6 8 10 10 10 11 12 12 12 13 16 16 16 17 18 18 18 20 20 20 20 20 20 23 23 23 24 26 26 26 26 26 26 3 4 5 4 5 5 17 24 6 7 7 12 26 11 14 14 20 13 15 15 20 17 21 21 16 14 19 19 13 21 22 21 22 22 25 28 28 23 19 27 28 27 28 28 109.9316 111.9657 109.589 108.919 109.2909 107.0737 138.6348 112.4132 113.9078 117.8359 105.7764 164.3583 162.07 105.9659 109.9054 107.6096 155.7546 102.5871 110.513 106.4535 162.3994 103.5354 115.7147 102.0259 159.4271 103.1945 105.159 110.072 93.5992 101.0491 123.9345 106.3695 121.5873 107.5382 103.8747 102.9351 111.3504 157.5476 100.993 121.9382 104.903 116.5853 103.7113 106.841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 18 16 23 5 10 18 16 23 7 14 19 21 28 7 14 19 21 28 10 18 26 20 26 10 18 26 20 26 8 1 1 1 5 8 1 1 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.0667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.9346 171.8471 169.8549 172.742 187.4585 178.6687 178.7986 177.6518 182.6914 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 7 1 1 6 6 5 5 26 26 16 16 16 7 14 7 7 11 11 10 10 10 6 15 12 12 12 8 21 8 8 8 17 17 17 9 9 9 14 14 14 25 28 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 5 5 5 5 5 6 6 8 8 8 8 8 10 10 10 10 10 10 11 11 11 12 12 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 18 18 23 23 23 23 23 23 23 23 3 3 3 4 4 4 5 5 5 5 5 5 17 24 6 6 10 10 10 10 12 12 16 16 26 26 26 11 11 18 18 18 18 20 20 20 13 13 20 20 20 17 17 20 20 20 20 20 20 26 26 26 26 26 26 24 24 26 26 26 26 26 26 17 17 17 24 24 24 6 7 6 7 6 7 16 23 12 12 11 14 11 14 13 15 17 21 19 27 28 20 20 9 19 9 19 13 21 22 20 20 11 21 22 3 3 11 13 22 11 13 22 8 27 28 8 27 28 4 4 8 19 27 8 19 27 -165.1496 71.8331 -44.8335 -93.4095 28.3809 146.4542 75.8015 -159.4204 -44.7242 80.0539 -162.5547 -37.7766 -14.606 -56.1637 95.7951 -35.2007 -97.7071 17.4626 28.4512 143.6208 7.6704 -105.496 6.2879 -104.4317 81.2509 -147.578 -26.3006 12.7998 -104.7389 36.8314 -73.3894 149.9511 39.7304 -41.7252 65.7326 -174.1714 -8.952 107.1726 37.0226 -65.6053 171.0746 -57.7136 62.7893 36.3106 131.6047 -96.4659 -73.2634 22.0308 153.9601 -118.0891 106.3783 -10.5007 -10.1039 -145.6365 97.4845 76.3181 -39.882 80.2519 -23.6005 -147.1137 -29.2904 -133.1429 103.344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 956.2393916274 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= 1.55D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 34 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00084 0.00129 0.00193 0.00335 0.00548 0.00594 0.00808 0.00912 0.01114 0.01279 0.01374 0.01630 0.01734 0.02067 0.02239 0.02618 0.02882 0.03283 0.03607 0.03930 0.04022 0.04271 0.04642 0.04786 0.04989 0.05126 0.05435 0.05555 0.05618 0.05950 0.05986 0.06229 0.06528 0.06971 0.07283 0.07802 0.08023 0.08182 0.08341 0.08695 0.08760 0.09172 0.09564 0.10005 0.10487 0.10657 0.11299 0.11409 0.12002 0.12806 0.13262 0.14427 0.15087 0.16337 0.17177 0.18293 0.19877 0.31309 0.34878 0.36786 0.42371 0.43755 0.45879 0.47546 0.48262 0.48884 0.49864 0.51140 0.51615 0.51767 0.52798 0.54106 0.55371 0.55542 0.55595 0.55705 0.59690 -8.04371353e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 D63 2.57985 2.69026 2.68468 2.84720 3.45800 3.50387 1.89303 1.98530 3.10346 2.74423 1.84206 3.54951 1.82448 1.84124 1.86690 3.59600 1.85291 1.81809 3.44126 3.26838 1.83604 3.11676 1.84291 3.54441 1.88604 1.81782 1.83791 1.81946 3.24481 1.81822 1.86891 1.93064 1.96289 1.92078 1.88798 1.89797 1.86119 2.28466 1.92724 1.98191 2.03589 1.83776 2.84386 2.83607 1.87163 1.89817 1.87905 2.70296 1.83420 2.05694 1.86793 2.82045 1.82747 2.10709 1.85199 2.92619 1.74901 1.82531 1.97945 1.63485 1.70792 2.18830 1.85288 2.13626 1.88025 1.83328 1.84743 2.08023 2.84287 1.66979 2.20551 1.78047 2.10012 1.77204 1.87180 3.10663 2.87964 2.91332 2.91434 2.88917 3.26974 3.07248 3.10736 3.11305 3.20103 -3.08488 1.04129 -0.97360 -1.58137 0.55605 2.59487 1.41809 -2.72297 -0.69923 1.44289 -2.73140 -0.58928 0.26920 -1.50128 1.90653 -0.34129 -1.71224 0.30513 0.46466 2.48203 -0.16597 -2.24368 0.16215 -1.92046 1.24921 -2.68315 -0.55007 0.22998 -1.80996 0.40809 -1.48085 2.38015 0.49122 -0.73927 1.12620 -3.09117 0.01395 2.21415 0.53047 -1.20222 2.91646 -1.48054 0.76623 0.78312 2.42951 -1.52731 -1.23165 0.41474 2.74111 -1.74531 2.09634 0.04698 0.06807 -2.37347 1.86035 1.91405 -0.30177 1.20202 -0.47784 -2.68912 -0.80030 -2.48015 1.59175 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -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 0.00004 -0.00017 0.00008 0.00010 -0.00002 -0.00065 0.00001 0.00012 -0.00007 -0.00033 0.00003 -0.00042 0.00000 0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00002 -0.00000 0.00025 -0.00000 0.00005 -0.00003 0.00001 0.00003 -0.00000 0.00046 0.00002 -0.00003 0.00006 0.00001 -0.00008 -0.00002 0.00008 -0.00004 0.00020 -0.00001 0.00003 0.00012 0.00001 -0.00021 0.00028 -0.00006 -0.00000 -0.00012 0.00010 0.00002 0.00002 0.00005 0.00009 -0.00001 0.00009 0.00016 -0.00035 0.00008 0.00001 0.00000 -0.00023 0.00019 -0.00012 0.00003 0.00021 -0.00005 0.00007 0.00017 0.00010 0.00030 -0.00003 -0.00008 -0.00002 0.00019 0.00002 -0.00008 0.00003 0.00008 0.00031 -0.00007 -0.00029 -0.00002 0.00004 -0.00009 -0.00004 0.00024 0.00021 0.00018 0.00019 -0.00020 -0.00014 -0.00008 -0.00013 0.00001 -0.00020 -0.00006 -0.00020 -0.00005 -0.00097 -0.00148 0.00038 0.00020 0.00003 -0.00014 0.00017 -0.00001 -0.00061 -0.00069 0.00129 0.00103 -0.00110 -0.00092 -0.00111 0.00032 0.00042 0.00043 0.00037 0.00033 0.00026 -0.00046 -0.00045 -0.00041 0.00083 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1.93070 1.96292 1.92069 1.88796 1.89802 1.86116 2.28486 1.92726 1.98185 2.03600 1.83781 2.84363 2.83639 1.87148 1.89812 1.87895 2.70307 1.83424 2.05702 1.86797 2.82048 1.82747 2.10723 1.85206 2.92591 1.74909 1.82532 1.97947 1.63468 1.70811 2.18818 1.85279 2.13650 1.88019 1.83334 1.84743 2.08023 2.84315 1.66970 2.20545 1.78044 2.10038 1.77203 1.87170 3.10682 2.87964 2.91334 2.91432 2.88921 3.26967 3.07254 3.10700 3.11302 3.20116 -3.08452 1.04160 -0.97328 -1.58157 0.55592 2.59478 1.41793 -2.72303 -0.69944 1.44279 -2.73159 -0.58936 0.26730 -1.50250 1.90711 -0.34083 -1.71228 0.30490 0.46472 2.48190 -0.16675 -2.24459 0.16342 -1.91939 1.24822 -2.68391 -0.55103 0.23039 -1.80936 0.40832 -1.48067 2.38013 0.49114 -0.73981 1.12555 -3.09179 0.01500 2.21534 0.52972 -1.20312 2.91555 -1.47909 0.76789 0.78323 2.42947 -1.52717 -1.23167 0.41456 2.74111 -1.74533 2.09618 0.04691 0.06812 -2.37355 1.86036 1.91579 -0.30006 1.20150 -0.47827 -2.68976 -0.80092 -2.48069 1.59100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.001741 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.021354e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 3 4 5 5 6 7 8 8 9 10 10 11 12 12 13 14 16 16 18 19 20 20 23 23 23 26 26 2 3 4 5 17 24 6 7 12 10 16 26 18 11 14 20 13 15 20 18 17 21 19 26 21 22 24 25 28 27 28 1.3652 1.4236 1.4207 1.5067 1.8299 1.8542 1.0017 1.0506 1.6423 1.4522 0.9748 1.8783 0.9655 0.9743 0.9879 1.9029 0.9805 0.9621 1.821 1.7296 0.9716 1.6493 0.9752 1.8756 0.998 0.9619 0.9726 0.9628 1.7171 0.9622 0.989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 1 6 5 16 7 7 11 10 6 6 13 12 8 8 17 3 9 9 14 11 11 11 13 13 21 24 24 25 4 8 8 8 19 19 27 1 1 1 1 1 1 3 4 5 5 5 6 8 10 10 10 11 12 12 12 13 16 16 16 17 18 18 18 20 20 20 20 20 20 23 23 23 24 26 26 26 26 26 26 3 4 5 4 5 5 17 24 6 7 7 12 26 11 14 14 20 13 15 15 20 17 21 21 16 14 19 19 13 21 22 21 22 22 25 28 28 23 19 27 28 27 28 28 110.6174 112.4654 110.0527 108.1732 108.7459 106.6382 130.9012 110.4229 113.5551 116.6481 105.2956 162.941 162.4949 107.2366 108.7572 107.6616 154.8681 105.0919 117.8541 107.0244 161.5996 104.7061 120.7271 106.1113 167.6582 100.2109 104.5828 113.4141 93.6701 97.8563 125.3801 106.1624 122.3985 107.7305 105.0393 105.8497 119.1885 162.8847 95.6717 126.3663 102.0134 120.3281 101.5305 107.246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 18 16 23 5 10 18 16 7 14 19 21 28 7 14 19 21 10 18 26 20 26 10 18 26 20 8 1 1 1 5 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.991 166.9211 166.9795 165.5373 187.3422 176.04 178.0384 178.3648 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 7 1 1 6 6 5 5 26 26 16 16 16 7 14 7 7 11 11 10 10 10 6 15 12 12 12 8 21 8 8 8 17 17 17 9 9 9 14 14 14 25 28 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 5 5 5 5 5 6 6 8 8 8 8 8 10 10 10 10 10 10 11 11 11 12 12 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 18 18 23 23 23 23 23 23 23 3 3 3 4 4 4 5 5 5 5 5 5 17 24 6 6 10 10 10 10 12 12 16 16 26 26 26 11 11 18 18 18 18 20 20 20 13 13 20 20 20 17 17 20 20 20 20 20 20 26 26 26 26 26 26 24 24 26 26 26 26 26 17 17 17 24 24 24 6 7 6 7 6 7 16 23 12 12 11 14 11 14 13 15 17 21 19 27 28 20 20 9 19 9 19 13 21 22 20 20 11 21 22 3 3 11 13 22 11 13 22 8 27 28 8 27 28 4 4 8 19 27 8 19 -176.7508 59.6618 -55.7833 -90.6059 31.8593 148.675 81.2507 -156.0148 -40.0631 82.6714 -156.4975 -33.763 15.4242 -86.0172 109.2362 -19.5542 -98.1043 17.4826 26.623 142.2099 -9.5094 -128.5535 9.2906 -110.0345 71.5747 -153.7334 -31.5167 13.1767 -103.7029 23.3817 -84.8464 136.3727 28.1446 -42.3568 64.5267 -177.1109 0.7992 126.8613 30.3939 -68.8824 167.1006 -84.8289 43.9019 44.8695 139.2007 -87.5085 -70.5681 23.7631 157.0539 -99.9986 120.1114 2.6916 3.8999 -135.99 106.5901 109.6672 -17.2901 68.8704 -27.3782 -154.0753 -45.8536 -142.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0302045467 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1.423624 2.293296 0.000000 1.420670 2.316102 2.303607 0.000000 1.506674 2.354654 2.382314 2.348218 0.000000 2.116578 2.787609 2.521248 3.215925 1.001750 0.000000 2.189438 3.272538 2.882222 2.509165 1.050574 1.631705 0.000000 4.048400 5.288556 3.164717 3.938670 4.380091 4.513258 4.025810 0.000000 3.436492 4.516496 3.983820 2.245568 3.644836 4.493499 3.075483 3.814519 0.000000 3.478749 4.668467 3.924122 3.408248 2.497668 2.863939 1.452183 3.915123 2.938102 0.000000 3.866240 5.100841 3.988470 3.988307 2.895975 2.963588 1.974010 3.565896 3.594157 0.974342 0.000000 3.556915 4.157222 3.406963 4.699316 2.616512 1.642281 2.907787 4.840571 5.775640 3.648801 3.308109 0.000000 3.850775 4.698795 3.526993 4.805375 2.930240 2.120623 2.904683 4.250918 5.550508 3.283541 2.716785 0.980520 0.000000 3.606943 4.864109 4.010778 3.162801 2.995307 3.536294 2.001864 3.563568 2.124974 0.987920 1.584110 4.440088 4.032384 0.000000 3.854208 4.288513 3.449844 5.113928 3.228121 2.258131 3.677173 5.048881 6.391599 4.498870 4.120140 0.962094 1.561868 5.216831 0.000000 3.813510 5.006496 2.786782 4.048075 4.011988 3.944252 3.770228 0.974775 4.299006 3.819087 3.340586 4.038060 3.441551 3.716655 4.165292 0.000000 2.964223 4.086555 1.829896 3.352955 3.372876 3.343957 3.348866 1.541114 4.074143 3.756825 3.456280 3.659551 3.282586 3.715766 3.733796 0.971591 0.000000 4.008940 5.213755 4.353115 3.004138 4.010642 4.736773 3.253167 3.498175 0.965471 2.694476 3.198778 5.818004 5.438242 1.729552 6.469716 4.047420 4.043033 0.000000 4.135496 5.380138 4.171537 3.183548 4.352909 4.989438 3.685493 2.782514 1.535357 3.211613 3.487443 5.947719 5.498638 2.298458 6.494302 3.490498 3.582474 0.975224 0.000000 4.466314 5.634439 4.006517 4.967021 3.700031 3.294958 3.189799 3.253530 5.002383 2.815599 1.902922 2.768778 1.821035 3.298611 3.279028 2.631102 2.978011 4.594561 4.523210 0.000000 4.169711 5.390356 3.481239 4.581252 3.741366 3.455904 3.301198 2.305072 4.651157 3.054777 2.266366 3.158677 2.307402 3.288708 3.506045 1.649318 2.133921 4.260078 3.999638 0.998049 0.000000 5.423321 6.584409 4.897123 5.894374 4.644184 4.196983 4.101523 3.752609 5.762063 3.550147 2.581894 3.452218 2.473599 3.989988 3.877802 3.170202 3.698005 5.246924 5.129888 0.961947 1.583099 0.000000 3.543455 4.205513 3.205126 2.798350 4.785011 5.375861 4.863341 3.472613 3.435519 5.383252 5.653528 6.460383 6.355194 4.837323 6.601699 3.964815 3.455143 3.908374 3.377338 6.089801 5.303596 6.856909 0.000000 2.700852 3.370763 2.676749 1.854166 3.954010 4.627731 4.084562 3.571962 2.872394 4.737996 5.115692 5.858187 5.837645 4.263611 6.071622 3.937395 3.303292 3.500792 3.188959 5.732911 5.057967 6.573195 0.972578 0.000000 3.638672 4.116674 3.058313 3.235848 4.991816 5.458064 5.229298 3.706805 4.268251 5.899352 6.089786 6.429166 6.387202 5.469868 6.430187 4.036357 3.430838 4.735748 4.189635 6.287237 5.468467 7.049782 0.962818 1.535869 0.000000 4.574933 5.752159 4.045492 3.867899 5.157392 5.608351 4.730754 1.878318 3.112886 4.518255 4.498905 6.327606 5.831085 3.796997 6.631068 2.823218 3.038273 2.833787 1.875623 4.818649 3.987699 5.333565 2.685040 3.017625 3.284933 0.000000 5.516220 6.660337 4.952845 4.755280 6.116358 6.561502 5.661893 2.568467 3.821693 5.346338 5.293917 7.226416 6.683893 4.575456 7.508672 3.536616 3.866053 3.470497 2.503244 5.548764 4.705797 5.957184 3.228003 3.735205 3.801557 0.962160 0.000000 4.164299 5.201567 3.648106 3.410591 5.010541 5.520049 4.762138 2.297710 3.101101 4.831839 4.925738 6.379730 6.018858 4.153749 6.615798 3.101791 3.021439 3.129463 2.288587 5.277991 4.431286 5.898726 1.717077 2.192364 2.342623 0.988987 1.571011 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:-.2749,1.7235,.1077;-.5008,3.0637,-.0207;-.1407,1.1129,-1.1713;.897,1.44,.8591;-1.4224,1.0736,.8365;-2.2103,.8784,.2495;-1.2151,.1705,1.3316;1.0363,-1.8194,-1.3476;1.7417,-.2585,2.0607;-1.051,-1.1567,1.8977;-1.406,-1.7926,1.2505;-3.3504,.101,-.6409;-3.0451,-.8295,-.6903;-.0859,-1.341,2.0006;-3.4951,.3984,-1.5444;.152,-1.6078,-1.6988;.0901,-.6397,-1.6441;1.6387,-1.2184,2.0455;2.0688,-1.4984,1.2162;-2.0496,-2.3362,-.4558;-1.2065,-2.1951,-.9709;-2.3821,-3.2125,-.6724;3.047,.9712,-.8696;2.3687,1.3117,-.2614;2.856,1.3889,-1.7158;2.7225,-1.6728,-.5331;3.4921,-2.222,-.7117;2.9728,-.7397,-.7446; 0.6043115 0.5135432 0.3976865 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. 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= 1.57D-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 5.52412539e-01 -1.79505208e+00 -1.29096972e+00 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 0.000690871 0.000239356 0.005386586 0.007558106 -0.001681769 0.002357037 -0.001897414 0.006711705 -0.007507784 -0.007589531 -0.004814522 -0.003158816 -0.000734562 0.001745121 0.002371927 -0.000525412 -0.003596142 -0.000860855 0.004158761 -0.000931139 -0.001119505 -0.001576708 -0.002197947 -0.001526146 0.001536516 -0.003659831 0.000356549 -0.001964682 0.000056658 0.001519510 -0.000513218 0.002075934 -0.000717099 -0.000193098 -0.000630746 0.002314385 -0.001740060 0.001313947 -0.001165567 -0.001173291 0.000568031 0.000007678 0.002732271 0.001762944 -0.001508370 -0.000846837 0.002395959 0.000144105 0.004529733 -0.003405354 0.001277105 -0.001916828 0.001559263 0.001698652 0.000563627 0.000253360 -0.002827635 0.000996761 -0.002009394 0.003975444 -0.000542315 0.000460935 -0.002059803 -0.001670142 0.002943525 -0.000165758 -0.002437407 -0.000242618 -0.001597260 0.001044486 -0.000445982 0.005305056 0.003405009 0.001044758 -0.001297622 -0.000874790 0.002569563 0.002929092 -0.001912661 -0.000492709 -0.002725876 0.000892815 -0.001592907 -0.001405029 0.007589531 0.002619177 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.511961270306 -936.511961687411 -0.000000417105 -936.511961686005 0.000000001406 -936.511961693689 -0.000000007684 -936.511961693734 -0.000000000045 -936.511961693708 0.000000000026 -936.511961694 6 9.336429017648e+02 -4.133609841368e+03 1.307037938678e+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) PT20878.400S Fri May 5 10:33:25 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 0.943162 -0.278952 -0.447506 -0.447564 -0.862517 0.470412 0.534613 0.356352 0.257904 -0.708893 0.343306 -0.619270 0.377221 0.428385 0.272987 -0.571278 0.259909 -0.601128 0.377034 -0.770130 0.409391 0.317189 -0.536322 0.279528 0.261581 -0.784349 0.302299 0.436634 -0.00000 -24.66480 -24.65844 -24.64036 -19.17544 -19.16100 -19.15847 -19.15621 -19.15567 -19.13933 -19.13796 -19.13559 -6.87600 -1.21436 -1.17323 -1.16343 -1.07838 -1.05611 -1.05118 -1.04263 -1.03975 -1.03262 -1.02308 -1.01804 -0.60591 -0.59107 -0.58063 -0.57793 -0.56872 -0.56298 -0.56005 -0.55430 -0.54440 -0.53618 -0.51289 -0.50533 -0.46386 -0.45380 -0.44907 -0.43120 -0.42978 -0.42731 -0.41624 -0.41247 -0.40659 -0.40168 -0.39721 -0.38594 -0.37854 -0.37497 -0.35843 -0.35535 -0.35005 -0.34947 -0.34263 -0.33575 -0.32706 -0.02358 -0.00357 0.01471 0.02778 0.03001 0.05461 0.06280 0.07566 0.08134 0.09363 0.10074 0.11358 0.11959 0.12121 0.12445 0.12761 0.14001 0.14610 0.14853 0.15722 0.16512 0.16921 0.17187 0.17717 0.18439 0.19089 0.19560 0.20093 0.20827 0.21069 0.21752 0.22336 0.22562 0.23492 0.23739 0.24295 0.24608 0.25176 0.25480 0.26098 0.26549 0.27195 0.27704 0.28324 0.28970 0.29331 0.30121 0.30982 0.31359 0.32186 0.32571 0.33837 0.33883 0.34720 0.36179 0.36750 0.38423 0.40187 0.41423 0.41997 0.42659 0.42824 0.44305 0.45318 0.47742 0.48489 0.50127 0.51186 0.52236 0.52409 0.52757 0.53528 0.54723 0.55098 0.56479 0.56843 0.57486 0.58564 0.59847 0.60630 0.62156 0.62679 0.64228 0.65809 0.65951 0.67434 0.68285 0.78262 0.91132 0.92122 0.93041 0.94695 0.95378 0.95704 0.96847 0.98874 0.99050 1.00080 1.00965 1.01433 1.01979 1.02656 1.03537 1.04613 1.04997 1.06205 1.06825 1.07689 1.08573 1.10393 1.11089 1.12677 1.14317 1.17450 1.21656 1.22988 1.24555 1.25512 1.26962 1.27974 1.28452 1.30373 1.31216 1.31884 1.32704 1.33521 1.34831 1.35329 1.36917 1.37674 1.38746 1.39312 1.39919 1.40637 1.42292 1.42876 1.44017 1.45433 1.46544 1.47834 1.48830 1.49224 1.50083 1.51920 1.52862 1.53797 1.56137 1.57829 1.59309 1.59671 1.60752 1.62377 1.62450 1.65333 1.67269 1.68059 1.70148 1.70553 1.74204 1.74373 1.75605 1.78328 1.83327 1.83652 1.85565 1.97405 1.99908 2.00058 2.01418 2.03169 2.03853 2.06273 2.09084 2.14082 2.18452 2.20058 2.21452 2.23832 2.24938 2.28345 2.29411 2.30235 2.32234 2.33862 2.36456 2.38290 2.42471 2.44771 2.49522 2.50081 2.50948 2.53014 2.59296 2.62930 2.64105 2.66222 2.68339 2.69428 2.70533 2.75291 2.78026 2.80895 2.84309 2.89535 3.04404 3.05941 3.08616 3.09901 3.10410 3.11117 3.12051 3.12275 3.13398 3.14714 3.15633 3.17463 3.18164 3.19057 3.22032 3.27184 3.28779 3.29323 3.29916 3.31136 3.32593 3.34662 3.35179 3.44700 3.62435 3.65942 3.67558 3.68716 3.69367 3.71782 3.73396 3.77278 3.77521 3.79331 3.80297 3.82139 3.83077 3.84470 3.85804 3.87431 3.87877 3.88619 3.90006 3.91011 3.91338 3.92205 3.93492 3.95461 3.97376 4.08182 4.23716 4.25509 4.37737 4.64642 4.65849 4.96323 4.96801 4.98051 4.99189 5.00160 5.02049 5.03830 5.08997 5.32514 5.35586 5.36513 5.38147 5.39625 5.43434 5.46751 5.52890 5.60377 5.62788 5.63370 5.64144 5.65627 5.68329 5.71395 5.74287 6.32361 6.34658 6.37065 6.42275 6.42792 6.45654 6.52186 6.61639 6.66455 14.55851 49.85829 49.86407 49.88672 49.89709 49.90633 49.91296 49.92850 49.96422 66.83704 66.84161 66.85404 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 0.934149 -0.250969 -0.423598 -0.467232 -0.843204 0.472474 0.529195 0.361807 0.259800 -0.681437 0.333953 -0.623102 0.366059 0.393652 0.275656 -0.593128 0.257292 -0.579024 0.363083 -0.748429 0.399617 0.319467 -0.570561 0.286236 0.270848 -0.764182 0.309634 0.411944 -0.00000 3.20895647e-01 -1.71545283e+00 -1.53543434e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8156 -4.3602 -3.9027 5.9083 -63.8692 -74.4549 -79.0954 2.3152 1.5430 2.0264 8.6040 -1.9818 -6.6222 2.3152 1.5430 2.0264 21.0954 -68.4119 -25.1934 -1.3642 -31.8824 -47.3643 -1.1182 24.9234 -17.3479 1.4753 -1611.1001 -1156.6930 -718.6167 -89.9128 26.5262 74.6255 25.9240 2.4580 6.8214 -350.9298 -329.1061 -332.0385 25.8380 -8.7491 24.3664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5119617 5.462E-9 1.459E-5 -3.4428312,4.1637811,-0.7209499,0.5916706,2.7085385,4.2039356 C01 [X(B1F3H16O8)] -0.6409255 1.4905083 -1.6646052 -0.000022660 0.000005869 0.000014928 0.000026482 -0.000005911 0.000011822 -0.000012706 -0.000007172 -0.000017447 -0.000006909 -0.000004545 -0.000001619 -0.000000107 0.000007898 0.000004421 0.000009564 -0.000029095 0.000001057 -0.000004524 0.000002975 -0.000006299 0.000009937 -0.000014831 -0.000006988 0.000006321 -0.000007352 -0.000000448 -0.000014623 0.000009966 0.000007352 0.000017001 -0.000011431 0.000012804 -0.000014987 -0.000003253 0.000004587 0.000015117 0.000019871 -0.000017679 -0.000006692 -0.000015417 -0.000013651 0.000002150 0.000006616 -0.000001189 -0.000035182 -0.000017504 -0.000018236 0.000027633 0.000045782 0.000026574 -0.000003004 0.000005301 0.000013708 0.000003032 0.000003854 -0.000010704 -0.000013948 0.000005532 0.000014944 0.000015793 -0.000004232 -0.000012267 -0.000003122 0.000005424 -0.000007424 -0.000028889 -0.000009970 -0.000005149 0.000014725 0.000027554 -0.000004973 0.000008574 -0.000004517 -0.000002553 -0.000018688 0.000017646 0.000013090 -0.000000633 -0.000002382 -0.000007442 0.000030348 -0.000026677 0.000008784 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:1.354,-.8143,.6045;2.5516,-1.3698,.9523;1.5084,.0479,-.5177;.3756,-1.7922,.2806;.8009,-.0158,1.7562;1.1967,.9012,1.8342;-.2395,.1291,1.7726;-1.0765,1.0205,-2.063;-1.8625,-1.9524,.1941;-1.6402,.5123,1.7779;-1.6926,1.4196,1.4265;1.3993,2.5308,1.8127;.5963,2.8821,1.3731;-2.1334,-.0781,1.158;2.1578,2.8832,1.3371;-.4545,1.6581,-1.667;.3017,1.1194,-1.3804;-2.5831,-1.3264,.0487;-2.4953,-1.0639,-.8865;-1.0227,2.9666,.5438;-.8935,2.5629,-.3598;-1.5008,3.7935,.4295;.2694,-2.1517,-2.4925;.422,-2.1782,-1.5323;1.1069,-1.8641,-2.8707;-1.9038,-.5784,-2.5988;-2.4772,-.696,-3.3624;-1.1288,-1.1811,-2.7186; Gaussian 16 GINC-CIBELES2-016 LAMSABHI Optimization 8h2O-BF3/ CONF24 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:1.354,-.8143,.6045;2.5516,-1.3698,.9523;1.5084,.0479,-.5177;.3756,-1.7922,.2806;.8009,-.0158,1.7562;1.1967,.9012,1.8342;-.2395,.1291,1.7726;-1.0765,1.0205,-2.063;-1.8625,-1.9524,.1941;-1.6402,.5123,1.7779;-1.6926,1.4196,1.4265;1.3993,2.5308,1.8127;.5963,2.8821,1.3731;-2.1334,-.0781,1.158;2.1578,2.8832,1.3371;-.4545,1.6581,-1.667;.3017,1.1194,-1.3804;-2.5831,-1.3264,.0487;-2.4953,-1.0639,-.8865;-1.0227,2.9666,.5438;-.8935,2.5629,-.3598;-1.5008,3.7935,.4295;.2694,-2.1517,-2.4925;.422,-2.1782,-1.5323;1.1069,-1.8641,-2.8707;-1.9038,-.5784,-2.5988;-2.4772,-.696,-3.3624;-1.1288,-1.1811,-2.7186; Optimization 8h2O-BF3/ CONF24 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/CONF24/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 11 12 12 13 14 16 16 18 19 20 20 23 23 23 26 26 2 3 4 5 17 24 6 7 12 10 16 26 18 11 14 20 13 15 20 18 17 21 19 26 21 22 24 25 28 27 28 1.3652 1.4236 1.4207 1.5067 1.8299 1.8542 1.0017 1.0506 1.6423 1.4522 0.9748 1.8783 0.9655 0.9743 0.9879 1.9029 0.9805 0.9621 1.821 1.7296 0.9716 1.6493 0.9752 1.8756 0.998 0.9619 0.9726 0.9628 1.7171 0.9622 0.989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 16 7 7 11 10 6 6 13 12 8 8 17 3 9 9 14 11 11 11 13 13 21 24 24 25 4 8 8 8 19 19 27 1 1 1 1 1 1 3 4 5 5 5 6 8 10 10 10 11 12 12 12 13 16 16 16 17 18 18 18 20 20 20 20 20 20 23 23 23 24 26 26 26 26 26 26 3 4 5 4 5 5 17 24 6 7 7 12 26 11 14 14 20 13 15 15 20 17 21 21 16 14 19 19 13 21 22 21 22 22 25 28 28 23 19 27 28 27 28 28 110.6174 112.4654 110.0527 108.1732 108.7459 106.6382 130.9012 110.4229 113.5551 116.6481 105.2956 162.941 162.4949 107.2366 108.7572 107.6616 154.8681 105.0919 117.8541 107.0244 161.5996 104.7061 120.7271 106.1113 167.6582 100.2109 104.5828 113.4141 93.6701 97.8563 125.3801 106.1624 122.3985 107.7305 105.0393 105.8497 119.1885 162.8847 95.6717 126.3663 102.0134 120.3281 101.5305 107.246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 18 16 23 5 10 18 16 23 7 14 19 21 28 7 14 19 21 28 10 18 26 20 26 10 18 26 20 26 8 1 1 1 5 8 1 1 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.991 166.9211 166.9795 165.5373 187.3422 176.04 178.0384 178.3648 183.4055 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 7 1 1 6 6 5 5 26 26 16 16 16 7 14 7 7 11 11 10 10 10 6 15 12 12 12 8 21 8 8 8 17 17 17 9 9 9 14 14 14 25 28 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 5 5 5 5 5 6 6 8 8 8 8 8 10 10 10 10 10 10 11 11 11 12 12 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 18 18 23 23 23 23 23 23 23 23 3 3 3 4 4 4 5 5 5 5 5 5 17 24 6 6 10 10 10 10 12 12 16 16 26 26 26 11 11 18 18 18 18 20 20 20 13 13 20 20 20 17 17 20 20 20 20 20 20 26 26 26 26 26 26 24 24 26 26 26 26 26 26 17 17 17 24 24 24 6 7 6 7 6 7 16 23 12 12 11 14 11 14 13 15 17 21 19 27 28 20 20 9 19 9 19 13 21 22 20 20 11 21 22 3 3 11 13 22 11 13 22 8 27 28 8 27 28 4 4 8 19 27 8 19 27 -176.7508 59.6618 -55.7833 -90.6059 31.8593 148.675 81.2507 -156.0148 -40.0631 82.6714 -156.4975 -33.763 15.4242 -86.0172 109.2362 -19.5542 -98.1043 17.4826 26.623 142.2099 -9.5094 -128.5535 9.2906 -110.0345 71.5747 -153.7334 -31.5167 13.1767 -103.7029 23.3817 -84.8464 136.3727 28.1446 -42.3568 64.5267 -177.1109 0.7992 126.8613 30.3939 -68.8824 167.1006 -84.8289 43.9019 44.8695 139.2007 -87.5085 -70.5681 23.7631 157.0539 -99.9986 120.1114 2.6916 3.8999 -135.99 106.5901 109.6672 -17.2901 68.8704 -27.3782 -154.0753 -45.8536 -142.1022 91.2007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00020 0.00033 0.00040 0.00055 0.00074 0.00102 0.00209 0.00237 0.00262 0.00334 0.00378 0.00464 0.00474 0.00533 0.00573 0.00680 0.00718 0.00805 0.00833 0.00955 0.01055 0.01126 0.01164 0.01214 0.01231 0.01285 0.01409 0.01429 0.01517 0.01642 0.01746 0.01930 0.02026 0.02114 0.02189 0.02232 0.02285 0.02493 0.02635 0.02721 0.02834 0.03324 0.03501 0.03846 0.04598 0.05122 0.05332 0.05806 0.05920 0.06246 0.07403 0.07584 0.08202 0.08447 0.09191 0.10501 0.12132 0.21277 0.22610 0.26791 0.29113 0.37205 0.39639 0.40373 0.42317 0.42966 0.44132 0.45852 0.47206 0.48049 0.48211 0.49286 0.52659 0.53804 0.53986 0.54027 0.54055 Angle between quadratic step and forces= 78.19 degrees. 1 2 3 0.00297513 0.00002188 0.00000000 0.00003609 0.00000638 0.00000638 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 D63 2.57985 2.69026 2.68468 2.84720 3.45800 3.50387 1.89303 1.98530 3.10346 2.74423 1.84206 3.54951 1.82448 1.84124 1.86690 3.59600 1.85291 1.81809 3.44126 3.26838 1.83604 3.11676 1.84291 3.54441 1.88604 1.81782 1.83791 1.81946 3.24481 1.81822 1.86891 1.93064 1.96289 1.92078 1.88798 1.89797 1.86119 2.28466 1.92724 1.98191 2.03589 1.83776 2.84386 2.83607 1.87163 1.89817 1.87905 2.70296 1.83420 2.05694 1.86793 2.82045 1.82747 2.10709 1.85199 2.92619 1.74901 1.82531 1.97945 1.63485 1.70792 2.18830 1.85288 2.13626 1.88025 1.83328 1.84743 2.08023 2.84287 1.66979 2.20551 1.78047 2.10012 1.77204 1.87180 3.10663 2.87964 2.91332 2.91434 2.88917 3.26974 3.07248 3.10736 3.11305 3.20103 -3.08488 1.04129 -0.97360 -1.58137 0.55605 2.59487 1.41809 -2.72297 -0.69923 1.44289 -2.73140 -0.58928 0.26920 -1.50128 1.90653 -0.34129 -1.71224 0.30513 0.46466 2.48203 -0.16597 -2.24368 0.16215 -1.92046 1.24921 -2.68315 -0.55007 0.22998 -1.80996 0.40809 -1.48085 2.38015 0.49122 -0.73927 1.12620 -3.09117 0.01395 2.21415 0.53047 -1.20222 2.91646 -1.48054 0.76623 0.78312 2.42951 -1.52731 -1.23165 0.41474 2.74111 -1.74531 2.09634 0.04698 0.06807 -2.37347 1.86035 1.91405 -0.30177 1.20202 -0.47784 -2.68912 -0.80030 -2.48015 1.59175 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00015 0.00004 -0.00000 0.00081 -0.00222 -0.00025 0.00026 0.00143 -0.00069 0.00008 -0.00173 0.00000 -0.00000 0.00010 0.00009 -0.00004 -0.00001 0.00071 -0.00081 -0.00001 -0.00028 0.00005 -0.00071 0.00008 0.00001 0.00007 -0.00004 -0.00135 0.00002 0.00014 0.00007 -0.00002 -0.00010 -0.00006 0.00014 -0.00002 0.00175 0.00065 -0.00010 0.00013 0.00008 -0.00076 0.00317 -0.00035 -0.00014 0.00009 0.00072 0.00092 0.00111 0.00014 -0.00095 -0.00004 0.00004 -0.00097 -0.00190 0.00082 -0.00002 -0.00071 -0.00013 0.00054 -0.00000 -0.00052 0.00020 -0.00010 0.00059 -0.00031 0.00227 0.00180 0.00107 -0.00141 0.00173 -0.00025 -0.00075 -0.00006 0.00022 0.00062 0.00017 0.00022 0.00071 -0.00019 0.00002 -0.00026 -0.00052 0.00110 0.00279 0.00281 0.00279 0.00014 0.00018 0.00030 -0.00036 -0.00022 -0.00046 -0.00032 -0.00045 -0.00031 -0.02461 -0.01979 0.00076 0.00059 0.00009 -0.00001 0.00022 0.00012 -0.00160 -0.00314 0.00375 0.00504 -0.00247 -0.00286 -0.00221 0.00083 0.00113 0.00142 0.00113 0.00114 0.00084 -0.00099 -0.00148 -0.00114 0.00388 0.00580 -0.00345 -0.00392 -0.00343 0.02289 0.02236 -0.00247 -0.00251 -0.00288 -0.00167 -0.00171 -0.00208 -0.00094 0.00015 0.00094 -0.00016 0.00093 0.00172 0.02749 0.02466 -0.00708 -0.00826 -0.00718 -0.00923 -0.01041 -0.00933 0.00014 -0.00015 0.00003 -0.00000 0.00080 -0.00222 -0.00024 0.00026 0.00144 -0.00069 0.00008 -0.00173 0.00000 -0.00000 0.00011 0.00009 -0.00004 -0.00001 0.00072 -0.00080 -0.00002 -0.00029 0.00005 -0.00070 0.00008 0.00001 0.00006 -0.00004 -0.00135 0.00002 0.00014 0.00007 -0.00002 -0.00009 -0.00005 0.00013 -0.00003 0.00174 0.00065 -0.00009 0.00013 0.00008 -0.00077 0.00318 -0.00035 -0.00013 0.00008 0.00073 0.00092 0.00111 0.00013 -0.00095 -0.00002 0.00003 -0.00099 -0.00193 0.00082 -0.00003 -0.00071 -0.00013 0.00054 -0.00000 -0.00052 0.00020 -0.00010 0.00060 -0.00033 0.00228 0.00177 0.00106 -0.00141 0.00174 -0.00024 -0.00076 -0.00006 0.00022 0.00062 0.00016 0.00020 0.00070 -0.00019 0.00002 -0.00026 -0.00052 0.00111 0.00280 0.00281 0.00281 0.00014 0.00018 0.00029 -0.00036 -0.00022 -0.00046 -0.00032 -0.00045 -0.00031 -0.02461 -0.01979 0.00075 0.00059 0.00009 -0.00002 0.00022 0.00012 -0.00160 -0.00314 0.00373 0.00504 -0.00248 -0.00286 -0.00221 0.00083 0.00113 0.00142 0.00113 0.00114 0.00085 -0.00099 -0.00148 -0.00114 0.00387 0.00580 -0.00345 -0.00392 -0.00343 0.02288 0.02235 -0.00247 -0.00251 -0.00288 -0.00167 -0.00172 -0.00208 -0.00094 0.00015 0.00094 -0.00016 0.00092 0.00172 0.02749 0.02466 -0.00709 -0.00826 -0.00718 -0.00923 -0.01040 -0.00932 2.57999 2.69011 2.68471 2.84720 3.45880 3.50164 1.89279 1.98556 3.10490 2.74354 1.84214 3.54778 1.82448 1.84124 1.86700 3.59609 1.85288 1.81808 3.44197 3.26758 1.83602 3.11647 1.84296 3.54371 1.88612 1.81783 1.83797 1.81943 3.24345 1.81823 1.86905 1.93070 1.96287 1.92069 1.88793 1.89811 1.86115 2.28640 1.92790 1.98182 2.03602 1.83784 2.84309 2.83925 1.87128 1.89804 1.87913 2.70368 1.83512 2.05805 1.86806 2.81950 1.82745 2.10712 1.85100 2.92426 1.74983 1.82529 1.97874 1.63472 1.70846 2.18829 1.85236 2.13646 1.88015 1.83388 1.84709 2.08251 2.84465 1.67085 2.20410 1.78221 2.09988 1.77128 1.87173 3.10686 2.88026 2.91348 2.91455 2.88987 3.26955 3.07250 3.10710 3.11253 3.20214 -3.08208 1.04411 -0.97079 -1.58123 0.55623 2.59516 1.41774 -2.72319 -0.69969 1.44257 -2.73185 -0.58959 0.24459 -1.52107 1.90728 -0.34070 -1.71215 0.30511 0.46488 2.48215 -0.16757 -2.24682 0.16588 -1.91542 1.24674 -2.68601 -0.55228 0.23081 -1.80883 0.40951 -1.47972 2.38129 0.49206 -0.74026 1.12472 -3.09231 0.01782 2.21994 0.52702 -1.20615 2.91302 -1.45766 0.78858 0.78065 2.42700 -1.53019 -1.23331 0.41303 2.73903 -1.74625 2.09649 0.04792 0.06790 -2.37255 1.86207 1.94154 -0.27711 1.19493 -0.48610 -2.69630 -0.80953 -2.49055 1.58243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.025542 0.002979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.843034e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 956.4474641319 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) -0.0304249010 0.000000 1.365198 0.000000 1.423624 2.293296 0.000000 1.420670 2.316102 2.303607 0.000000 1.506674 2.354654 2.382314 2.348218 0.000000 2.116578 2.787609 2.521248 3.215925 1.001750 0.000000 2.189438 3.272538 2.882222 2.509165 1.050574 1.631705 0.000000 4.048400 5.288556 3.164717 3.938670 4.380091 4.513258 4.025810 0.000000 3.436492 4.516496 3.983820 2.245568 3.644836 4.493499 3.075483 3.814519 0.000000 3.478749 4.668467 3.924122 3.408248 2.497668 2.863939 1.452183 3.915123 2.938102 0.000000 3.866240 5.100841 3.988470 3.988307 2.895975 2.963588 1.974010 3.565896 3.594157 0.974342 0.000000 3.556915 4.157222 3.406963 4.699316 2.616512 1.642281 2.907787 4.840571 5.775640 3.648801 3.308109 0.000000 3.850775 4.698795 3.526993 4.805375 2.930240 2.120623 2.904683 4.250918 5.550508 3.283541 2.716785 0.980520 0.000000 3.606943 4.864109 4.010778 3.162801 2.995307 3.536294 2.001864 3.563568 2.124974 0.987920 1.584110 4.440088 4.032384 0.000000 3.854208 4.288513 3.449844 5.113928 3.228121 2.258131 3.677173 5.048881 6.391599 4.498870 4.120140 0.962094 1.561868 5.216831 0.000000 3.813510 5.006496 2.786782 4.048075 4.011988 3.944252 3.770228 0.974775 4.299006 3.819087 3.340586 4.038060 3.441551 3.716655 4.165292 0.000000 2.964223 4.086555 1.829896 3.352955 3.372876 3.343957 3.348866 1.541114 4.074143 3.756825 3.456280 3.659551 3.282586 3.715766 3.733796 0.971591 0.000000 4.008940 5.213755 4.353115 3.004138 4.010642 4.736773 3.253167 3.498175 0.965471 2.694476 3.198778 5.818004 5.438242 1.729552 6.469716 4.047420 4.043033 0.000000 4.135496 5.380138 4.171537 3.183548 4.352909 4.989438 3.685493 2.782514 1.535357 3.211613 3.487443 5.947719 5.498638 2.298458 6.494302 3.490498 3.582474 0.975224 0.000000 4.466314 5.634439 4.006517 4.967021 3.700031 3.294958 3.189799 3.253530 5.002383 2.815599 1.902922 2.768778 1.821035 3.298611 3.279028 2.631102 2.978011 4.594561 4.523210 0.000000 4.169711 5.390356 3.481239 4.581252 3.741366 3.455904 3.301198 2.305072 4.651157 3.054777 2.266366 3.158677 2.307402 3.288708 3.506045 1.649318 2.133921 4.260078 3.999638 0.998049 0.000000 5.423321 6.584409 4.897123 5.894374 4.644184 4.196983 4.101523 3.752609 5.762063 3.550147 2.581894 3.452218 2.473599 3.989988 3.877802 3.170202 3.698005 5.246924 5.129888 0.961947 1.583099 0.000000 3.543455 4.205513 3.205126 2.798350 4.785011 5.375861 4.863341 3.472613 3.435519 5.383252 5.653528 6.460383 6.355194 4.837323 6.601699 3.964815 3.455143 3.908374 3.377338 6.089801 5.303596 6.856909 0.000000 2.700852 3.370763 2.676749 1.854166 3.954010 4.627731 4.084562 3.571962 2.872394 4.737996 5.115692 5.858187 5.837645 4.263611 6.071622 3.937395 3.303292 3.500792 3.188959 5.732911 5.057967 6.573195 0.972578 0.000000 3.638672 4.116674 3.058313 3.235848 4.991816 5.458064 5.229298 3.706805 4.268251 5.899352 6.089786 6.429166 6.387202 5.469868 6.430187 4.036357 3.430838 4.735748 4.189635 6.287237 5.468467 7.049782 0.962818 1.535869 0.000000 4.574933 5.752159 4.045492 3.867899 5.157392 5.608351 4.730754 1.878318 3.112886 4.518255 4.498905 6.327606 5.831085 3.796997 6.631068 2.823218 3.038273 2.833787 1.875623 4.818649 3.987699 5.333565 2.685040 3.017625 3.284933 0.000000 5.516220 6.660337 4.952845 4.755280 6.116358 6.561502 5.661893 2.568467 3.821693 5.346338 5.293917 7.226416 6.683893 4.575456 7.508672 3.536616 3.866053 3.470497 2.503244 5.548764 4.705797 5.957184 3.228003 3.735205 3.801557 0.962160 0.000000 4.164299 5.201567 3.648106 3.410591 5.010541 5.520049 4.762138 2.297710 3.101101 4.831839 4.925738 6.379730 6.018858 4.153749 6.615798 3.101791 3.021439 3.129463 2.288587 5.277991 4.431286 5.898726 1.717077 2.192364 2.342623 0.988987 1.571011 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:-.2749,1.7235,.1077;-.5008,3.0637,-.0207;-.1407,1.1129,-1.1713;.897,1.44,.8591;-1.4224,1.0736,.8365;-2.2103,.8784,.2495;-1.2151,.1705,1.3316;1.0363,-1.8194,-1.3476;1.7417,-.2585,2.0607;-1.051,-1.1567,1.8977;-1.406,-1.7926,1.2505;-3.3504,.101,-.6409;-3.0451,-.8295,-.6903;-.0859,-1.341,2.0006;-3.4951,.3984,-1.5444;.152,-1.6078,-1.6988;.0901,-.6397,-1.6441;1.6387,-1.2184,2.0455;2.0688,-1.4984,1.2162;-2.0496,-2.3362,-.4558;-1.2065,-2.1951,-.9709;-2.3821,-3.2125,-.6724;3.047,.9712,-.8696;2.3687,1.3117,-.2614;2.856,1.3889,-1.7158;2.7225,-1.6728,-.5331;3.4921,-2.222,-.7117;2.9728,-.7397,-.7446; 0.6043115 0.5135432 0.3976865 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= 1.57D-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 -936.511961693751 -936.511961694 1 9.336428984438e+02 -4.133609833365e+03 1.307037933997e+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= 870000000 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 84.00% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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 1.17D+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= 2.98D+00 2.28D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 5.44D-02 1.99D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.49D-04 1.35D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.37D-07 4.66D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.10D-10 1.28D-06. 5 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.71D-13 3.21D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.59D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-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. 88.582 -0.033 85.984 1.406 -1.079 77.049 99.362 -1.134 102.984 1.698 -1.089 94.961 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7336S Fri May 5 10:48:43 2023 -24.66480 -24.65844 -24.64036 -19.17544 -19.16100 -19.15847 -19.15621 -19.15567 -19.13933 -19.13796 -19.13559 -6.87600 -1.21436 -1.17323 -1.16343 -1.07838 -1.05611 -1.05118 -1.04263 -1.03975 -1.03262 -1.02308 -1.01804 -0.60591 -0.59106 -0.58063 -0.57793 -0.56872 -0.56298 -0.56005 -0.55430 -0.54440 -0.53618 -0.51289 -0.50533 -0.46386 -0.45380 -0.44907 -0.43120 -0.42978 -0.42731 -0.41624 -0.41247 -0.40659 -0.40168 -0.39721 -0.38594 -0.37854 -0.37497 -0.35843 -0.35535 -0.35005 -0.34947 -0.34263 -0.33575 -0.32706 -0.02358 -0.00357 0.01471 0.02778 0.03001 0.05461 0.06280 0.07566 0.08134 0.09363 0.10074 0.11358 0.11959 0.12121 0.12445 0.12761 0.14001 0.14610 0.14853 0.15722 0.16512 0.16921 0.17187 0.17717 0.18439 0.19089 0.19560 0.20093 0.20827 0.21069 0.21752 0.22336 0.22562 0.23492 0.23739 0.24295 0.24608 0.25176 0.25480 0.26098 0.26549 0.27195 0.27704 0.28324 0.28970 0.29331 0.30121 0.30982 0.31359 0.32186 0.32571 0.33837 0.33883 0.34720 0.36179 0.36750 0.38423 0.40187 0.41423 0.41997 0.42659 0.42824 0.44305 0.45318 0.47742 0.48489 0.50127 0.51186 0.52236 0.52409 0.52757 0.53528 0.54723 0.55098 0.56479 0.56843 0.57486 0.58564 0.59847 0.60630 0.62156 0.62679 0.64228 0.65809 0.65951 0.67434 0.68285 0.78262 0.91132 0.92122 0.93041 0.94695 0.95378 0.95704 0.96847 0.98874 0.99050 1.00080 1.00965 1.01433 1.01979 1.02656 1.03537 1.04613 1.04997 1.06205 1.06825 1.07689 1.08573 1.10393 1.11089 1.12677 1.14317 1.17450 1.21656 1.22988 1.24555 1.25512 1.26962 1.27974 1.28452 1.30373 1.31216 1.31884 1.32704 1.33521 1.34831 1.35329 1.36917 1.37674 1.38746 1.39312 1.39919 1.40637 1.42292 1.42876 1.44017 1.45433 1.46544 1.47834 1.48830 1.49224 1.50083 1.51920 1.52862 1.53797 1.56137 1.57829 1.59309 1.59671 1.60752 1.62377 1.62450 1.65333 1.67269 1.68059 1.70148 1.70553 1.74204 1.74373 1.75605 1.78328 1.83327 1.83652 1.85565 1.97405 1.99908 2.00058 2.01418 2.03169 2.03853 2.06273 2.09084 2.14082 2.18452 2.20058 2.21452 2.23832 2.24938 2.28345 2.29411 2.30235 2.32234 2.33862 2.36456 2.38290 2.42471 2.44771 2.49522 2.50081 2.50948 2.53014 2.59296 2.62930 2.64105 2.66222 2.68339 2.69428 2.70533 2.75291 2.78026 2.80895 2.84309 2.89535 3.04404 3.05941 3.08616 3.09901 3.10410 3.11117 3.12051 3.12275 3.13398 3.14714 3.15633 3.17463 3.18164 3.19057 3.22032 3.27184 3.28779 3.29323 3.29916 3.31136 3.32593 3.34662 3.35179 3.44700 3.62435 3.65942 3.67558 3.68716 3.69367 3.71782 3.73396 3.77278 3.77521 3.79331 3.80297 3.82139 3.83077 3.84470 3.85804 3.87431 3.87877 3.88619 3.90006 3.91011 3.91338 3.92205 3.93492 3.95461 3.97376 4.08182 4.23716 4.25509 4.37737 4.64642 4.65849 4.96323 4.96801 4.98051 4.99189 5.00160 5.02049 5.03830 5.08997 5.32514 5.35586 5.36513 5.38147 5.39625 5.43434 5.46751 5.52890 5.60377 5.62788 5.63370 5.64144 5.65627 5.68329 5.71395 5.74287 6.32361 6.34658 6.37065 6.42275 6.42792 6.45654 6.52186 6.61639 6.66455 14.55851 49.85829 49.86407 49.88672 49.89709 49.90633 49.91296 49.92850 49.96422 66.83704 66.84161 66.85404 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 0.934149 -0.250969 -0.423598 -0.467232 -0.843204 0.472474 0.529195 0.361807 0.259800 -0.681437 0.333953 -0.623102 0.366059 0.393652 0.275656 -0.593128 0.257291 -0.579024 0.363083 -0.748429 0.399617 0.319467 -0.570561 0.286236 0.270848 -0.764182 0.309635 0.411944 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 0.934149 -0.250969 -0.423598 -0.467232 0.158465 0.046168 0.018613 0.025971 0.043859 -0.029345 -0.013476 -0.042603 0.00000 3.20895569e-01 -1.71545276e+00 -1.53543446e+00 8.85819491e+01 -3.26593323e-02 8.59841024e+01 1.40606287e+00 -1.07908360e+00 7.70486754e+01 -1.3313 -0.0007 -0.0007 -0.0007 4.2100 7.3803 39.6998 47.9408 48.5231 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 39.6979 47.9354 48.5225 60.4767 62.6900 69.1550 72.4517 75.5335 100.7009 104.9080 161.9967 167.6316 171.3821 185.4774 199.4821 231.3571 242.0026 249.0756 261.5228 267.9380 288.7166 303.2430 310.1286 328.7051 353.2322 356.3081 367.3999 393.0308 407.2379 455.5265 464.9245 481.1822 488.4228 508.1560 516.4599 540.4884 567.3633 624.4965 631.1396 674.6215 707.6098 709.8633 738.9159 766.4376 834.4944 868.7369 921.9974 946.2482 953.6774 983.3992 1028.5541 1144.3924 1195.3900 1309.2160 1637.0102 1641.3769 1662.3332 1664.0013 1692.8250 1705.0716 1718.7234 1815.6245 2321.8019 3128.9979 3179.0998 3344.5601 3373.7816 3520.8760 3608.1608 3641.5287 3646.8115 3684.0737 3714.0978 3829.8447 3874.4280 3877.1486 3877.6950 3880.2958 4.4818 7.1961 6.7536 8.1262 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5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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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/ CONF24 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 56 956.4474641319 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 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4.036357 3.430838 4.735748 4.189635 6.287237 5.468467 7.049782 0.962818 1.535869 0.000000 4.574933 5.752159 4.045492 3.867899 5.157392 5.608351 4.730754 1.878318 3.112886 4.518255 4.498905 6.327606 5.831085 3.796997 6.631068 2.823218 3.038273 2.833787 1.875623 4.818649 3.987699 5.333565 2.685040 3.017625 3.284933 0.000000 5.516220 6.660337 4.952845 4.755280 6.116358 6.561502 5.661893 2.568467 3.821693 5.346338 5.293917 7.226416 6.683893 4.575456 7.508672 3.536616 3.866053 3.470497 2.503244 5.548764 4.705797 5.957184 3.228003 3.735205 3.801557 0.962160 0.000000 4.164299 5.201567 3.648106 3.410591 5.010541 5.520049 4.762138 2.297710 3.101101 4.831839 4.925738 6.379730 6.018858 4.153749 6.615798 3.101791 3.021439 3.129463 2.288587 5.277991 4.431286 5.898726 1.717077 2.192364 2.342623 0.988987 1.571011 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:-.2749,1.7235,.1077;-.5008,3.0637,-.0207;-.1407,1.1129,-1.1713;.897,1.44,.8591;-1.4224,1.0736,.8365;-2.2103,.8784,.2495;-1.2151,.1705,1.3316;1.0363,-1.8194,-1.3476;1.7417,-.2585,2.0607;-1.051,-1.1567,1.8977;-1.406,-1.7926,1.2505;-3.3504,.101,-.6409;-3.0451,-.8295,-.6903;-.0859,-1.341,2.0006;-3.4951,.3984,-1.5444;.152,-1.6078,-1.6988;.0901,-.6397,-1.6441;1.6387,-1.2184,2.0455;2.0688,-1.4984,1.2162;-2.0496,-2.3362,-.4558;-1.2065,-2.1951,-.9709;-2.3821,-3.2125,-.6724;3.047,.9712,-.8696;2.3687,1.3117,-.2614;2.856,1.3889,-1.7158;2.7225,-1.6728,-.5331;3.4921,-2.222,-.7117;2.9728,-.7397,-.7446; 0.6043115 0.5135432 0.3976865 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= 1.57D-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 -936.511961693721 -936.511961694 1 9.336429030467e+02 -4.133609836288e+03 1.307037932317e+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. PT75S Fri May 5 10:48:53 2023 -24.66480 -24.65844 -24.64036 -19.17544 -19.16100 -19.15847 -19.15621 -19.15567 -19.13933 -19.13796 -19.13560 -6.87600 -1.21436 -1.17323 -1.16343 -1.07838 -1.05611 -1.05118 -1.04263 -1.03975 -1.03262 -1.02308 -1.01804 -0.60591 -0.59107 -0.58063 -0.57793 -0.56872 -0.56298 -0.56005 -0.55430 -0.54440 -0.53618 -0.51289 -0.50533 -0.46386 -0.45380 -0.44907 -0.43120 -0.42978 -0.42731 -0.41624 -0.41247 -0.40659 -0.40168 -0.39721 -0.38594 -0.37854 -0.37497 -0.35843 -0.35535 -0.35005 -0.34947 -0.34263 -0.33575 -0.32706 -0.02358 -0.00357 0.01471 0.02778 0.03001 0.05461 0.06280 0.07566 0.08134 0.09363 0.10074 0.11358 0.11959 0.12121 0.12445 0.12761 0.14001 0.14610 0.14853 0.15722 0.16512 0.16921 0.17187 0.17717 0.18439 0.19089 0.19560 0.20093 0.20827 0.21069 0.21752 0.22336 0.22562 0.23492 0.23739 0.24295 0.24608 0.25176 0.25480 0.26098 0.26549 0.27195 0.27704 0.28324 0.28970 0.29331 0.30121 0.30982 0.31359 0.32186 0.32571 0.33837 0.33883 0.34720 0.36179 0.36750 0.38423 0.40187 0.41423 0.41997 0.42659 0.42824 0.44305 0.45318 0.47742 0.48489 0.50127 0.51186 0.52236 0.52409 0.52757 0.53528 0.54723 0.55098 0.56479 0.56843 0.57486 0.58564 0.59847 0.60630 0.62156 0.62679 0.64228 0.65809 0.65951 0.67434 0.68285 0.78262 0.91132 0.92122 0.93041 0.94695 0.95378 0.95704 0.96847 0.98874 0.99050 1.00080 1.00965 1.01433 1.01979 1.02656 1.03537 1.04613 1.04997 1.06205 1.06825 1.07689 1.08573 1.10393 1.11089 1.12677 1.14317 1.17450 1.21656 1.22988 1.24555 1.25512 1.26962 1.27974 1.28452 1.30373 1.31216 1.31884 1.32704 1.33521 1.34831 1.35329 1.36917 1.37674 1.38746 1.39312 1.39919 1.40637 1.42292 1.42876 1.44017 1.45433 1.46544 1.47834 1.48830 1.49224 1.50083 1.51920 1.52862 1.53797 1.56137 1.57829 1.59309 1.59671 1.60752 1.62377 1.62450 1.65333 1.67269 1.68059 1.70148 1.70553 1.74204 1.74373 1.75605 1.78328 1.83327 1.83652 1.85565 1.97405 1.99908 2.00058 2.01418 2.03169 2.03853 2.06273 2.09084 2.14082 2.18452 2.20058 2.21452 2.23832 2.24938 2.28345 2.29411 2.30235 2.32234 2.33862 2.36456 2.38290 2.42471 2.44771 2.49522 2.50081 2.50948 2.53014 2.59296 2.62930 2.64105 2.66222 2.68339 2.69428 2.70533 2.75291 2.78026 2.80895 2.84309 2.89535 3.04404 3.05941 3.08616 3.09901 3.10410 3.11117 3.12051 3.12275 3.13398 3.14714 3.15633 3.17463 3.18164 3.19057 3.22032 3.27184 3.28779 3.29323 3.29916 3.31136 3.32593 3.34662 3.35179 3.44700 3.62435 3.65942 3.67558 3.68716 3.69367 3.71782 3.73396 3.77278 3.77521 3.79331 3.80297 3.82139 3.83077 3.84470 3.85804 3.87431 3.87877 3.88619 3.90006 3.91011 3.91338 3.92205 3.93492 3.95461 3.97376 4.08182 4.23716 4.25509 4.37737 4.64642 4.65849 4.96323 4.96801 4.98051 4.99189 5.00160 5.02049 5.03830 5.08997 5.32514 5.35586 5.36513 5.38147 5.39625 5.43434 5.46751 5.52890 5.60377 5.62788 5.63370 5.64144 5.65627 5.68329 5.71394 5.74287 6.32361 6.34658 6.37065 6.42275 6.42792 6.45654 6.52186 6.61639 6.66455 14.55851 49.85829 49.86407 49.88672 49.89709 49.90633 49.91296 49.92850 49.96422 66.83704 66.84161 66.85404 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 0.934149 -0.250969 -0.423598 -0.467232 -0.843204 0.472474 0.529195 0.361807 0.259800 -0.681438 0.333953 -0.623102 0.366059 0.393652 0.275656 -0.593128 0.257292 -0.579024 0.363083 -0.748429 0.399617 0.319467 -0.570561 0.286236 0.270848 -0.764182 0.309634 0.411944 -0.00000 0.8156 -4.3602 -3.9027 5.9083 -63.8692 -74.4549 -79.0954 2.3152 1.5430 2.0264 8.6040 -1.9818 -6.6222 2.3152 1.5430 2.0264 21.0954 -68.4119 -25.1934 -1.3642 -31.8824 -47.3643 -1.1182 24.9234 -17.3479 1.4753 -1611.1001 -1156.6930 -718.6166 -89.9128 26.5262 74.6255 25.9240 2.4580 6.8214 -350.9298 -329.1061 -332.0385 25.8380 -8.7491 24.3664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-016 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5119617 RMSD=1.836e-09 Dipole=-0.6409255,1.4905084,-1.6646052 Quadrupole=-3.442831,4.1637809,-0.7209499,0.5916703,2.708539,4.2039357 PG=C01 [X(B1F3H16O8)] 0 1.3539774228 -0.8143479742 0.6044999771 0 2.5515807861 -1.3697978786 0.9523315655 0 1.5083790938 0.0478908721 -0.5177343798 0 0.3756432633 -1.7922461775 0.2806462127 0 0.800944324 -0.0157596127 1.7562277514 0 1.1966943167 0.9011979012 1.8341605692 0 -0.2394644693 0.1291107255 1.7726039978 0 -1.0764880673 1.0205343529 -2.0630052398 0 -1.862536011 -1.9523693941 0.194099959 0 -1.6401622565 0.5123263487 1.7778520055 0 -1.6925846949 1.419607373 1.4265188004 0 1.3993010731 2.5307908843 1.8126525759 0 0.5963366888 2.8821055788 1.3730556566 0 -2.1333608534 -0.0780703321 1.1580359414 0 2.1577914998 2.883223418 1.3371447359 0 -0.4544651373 1.6580577778 -1.6669766665 0 0.3016599265 1.1194181711 -1.3803911265 0 -2.5830804766 -1.3264308763 0.0486672075 0 -2.4953183075 -1.0639421619 -0.8864577122 0 -1.0227219437 2.9666007908 0.5437921648 0 -0.8934791155 2.5628750509 -0.3597579664 0 -1.5007558269 3.7935037214 0.4295266176 0 0.2694354918 -2.1517003613 -2.492487876 0 0.422007788 -2.178183208 -1.5323165576 0 1.1068539162 -1.8640934989 -2.8706834929 0 -1.903769846 -0.5783901692 -2.5988449471 0 -2.4772132704 -0.6959871743 -3.3624447382 0 -1.1288107961 -1.181053687 -2.7185526901 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:1.354,-.8143,.6045;2.5516,-1.3698,.9523;1.5084,.0479,-.5177;.3756,-1.7922,.2806;.8009,-.0158,1.7562;1.1967,.9012,1.8342;-.2395,.1291,1.7726;-1.0765,1.0205,-2.063;-1.8625,-1.9524,.1941;-1.6402,.5123,1.7779;-1.6926,1.4196,1.4265;1.3993,2.5308,1.8127;.5963,2.8821,1.3731;-2.1334,-.0781,1.158;2.1578,2.8832,1.3371;-.4545,1.6581,-1.667;.3017,1.1194,-1.3804;-2.5831,-1.3264,.0487;-2.4953,-1.0639,-.8865;-1.0227,2.9666,.5438;-.8935,2.5629,-.3598;-1.5008,3.7935,.4295;.2694,-2.1517,-2.4925;.422,-2.1782,-1.5323;1.1069,-1.8641,-2.8707;-1.9038,-.5784,-2.5988;-2.4772,-.696,-3.3624;-1.1288,-1.1811,-2.7186; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF2 #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/ CONF24 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 56 956.4474641319 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) -0.0304249010 0.000000 1.365198 0.000000 1.423624 2.293296 0.000000 1.420670 2.316102 2.303607 0.000000 1.506674 2.354654 2.382314 2.348218 0.000000 2.116578 2.787609 2.521248 3.215925 1.001750 0.000000 2.189438 3.272538 2.882222 2.509165 1.050574 1.631705 0.000000 4.048400 5.288556 3.164717 3.938670 4.380091 4.513258 4.025810 0.000000 3.436492 4.516496 3.983820 2.245568 3.644836 4.493499 3.075483 3.814519 0.000000 3.478749 4.668467 3.924122 3.408248 2.497668 2.863939 1.452183 3.915123 2.938102 0.000000 3.866240 5.100841 3.988470 3.988307 2.895975 2.963588 1.974010 3.565896 3.594157 0.974342 0.000000 3.556915 4.157222 3.406963 4.699316 2.616512 1.642281 2.907787 4.840571 5.775640 3.648801 3.308109 0.000000 3.850775 4.698795 3.526993 4.805375 2.930240 2.120623 2.904683 4.250918 5.550508 3.283541 2.716785 0.980520 0.000000 3.606943 4.864109 4.010778 3.162801 2.995307 3.536294 2.001864 3.563568 2.124974 0.987920 1.584110 4.440088 4.032384 0.000000 3.854208 4.288513 3.449844 5.113928 3.228121 2.258131 3.677173 5.048881 6.391599 4.498870 4.120140 0.962094 1.561868 5.216831 0.000000 3.813510 5.006496 2.786782 4.048075 4.011988 3.944252 3.770228 0.974775 4.299006 3.819087 3.340586 4.038060 3.441551 3.716655 4.165292 0.000000 2.964223 4.086555 1.829896 3.352955 3.372876 3.343957 3.348866 1.541114 4.074143 3.756825 3.456280 3.659551 3.282586 3.715766 3.733796 0.971591 0.000000 4.008940 5.213755 4.353115 3.004138 4.010642 4.736773 3.253167 3.498175 0.965471 2.694476 3.198778 5.818004 5.438242 1.729552 6.469716 4.047420 4.043033 0.000000 4.135496 5.380138 4.171537 3.183548 4.352909 4.989438 3.685493 2.782514 1.535357 3.211613 3.487443 5.947719 5.498638 2.298458 6.494302 3.490498 3.582474 0.975224 0.000000 4.466314 5.634439 4.006517 4.967021 3.700031 3.294958 3.189799 3.253530 5.002383 2.815599 1.902922 2.768778 1.821035 3.298611 3.279028 2.631102 2.978011 4.594561 4.523210 0.000000 4.169711 5.390356 3.481239 4.581252 3.741366 3.455904 3.301198 2.305072 4.651157 3.054777 2.266366 3.158677 2.307402 3.288708 3.506045 1.649318 2.133921 4.260078 3.999638 0.998049 0.000000 5.423321 6.584409 4.897123 5.894374 4.644184 4.196983 4.101523 3.752609 5.762063 3.550147 2.581894 3.452218 2.473599 3.989988 3.877802 3.170202 3.698005 5.246924 5.129888 0.961947 1.583099 0.000000 3.543455 4.205513 3.205126 2.798350 4.785011 5.375861 4.863341 3.472613 3.435519 5.383252 5.653528 6.460383 6.355194 4.837323 6.601699 3.964815 3.455143 3.908374 3.377338 6.089801 5.303596 6.856909 0.000000 2.700852 3.370763 2.676749 1.854166 3.954010 4.627731 4.084562 3.571962 2.872394 4.737996 5.115692 5.858187 5.837645 4.263611 6.071622 3.937395 3.303292 3.500792 3.188959 5.732911 5.057967 6.573195 0.972578 0.000000 3.638672 4.116674 3.058313 3.235848 4.991816 5.458064 5.229298 3.706805 4.268251 5.899352 6.089786 6.429166 6.387202 5.469868 6.430187 4.036357 3.430838 4.735748 4.189635 6.287237 5.468467 7.049782 0.962818 1.535869 0.000000 4.574933 5.752159 4.045492 3.867899 5.157392 5.608351 4.730754 1.878318 3.112886 4.518255 4.498905 6.327606 5.831085 3.796997 6.631068 2.823218 3.038273 2.833787 1.875623 4.818649 3.987699 5.333565 2.685040 3.017625 3.284933 0.000000 5.516220 6.660337 4.952845 4.755280 6.116358 6.561502 5.661893 2.568467 3.821693 5.346338 5.293917 7.226416 6.683893 4.575456 7.508672 3.536616 3.866053 3.470497 2.503244 5.548764 4.705797 5.957184 3.228003 3.735205 3.801557 0.962160 0.000000 4.164299 5.201567 3.648106 3.410591 5.010541 5.520049 4.762138 2.297710 3.101101 4.831839 4.925738 6.379730 6.018858 4.153749 6.615798 3.101791 3.021439 3.129463 2.288587 5.277991 4.431286 5.898726 1.717077 2.192364 2.342623 0.988987 1.571011 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:-.2749,1.7235,.1077;-.5008,3.0637,-.0207;-.1407,1.1129,-1.1713;.897,1.44,.8591;-1.4224,1.0736,.8365;-2.2103,.8784,.2495;-1.2151,.1705,1.3316;1.0363,-1.8194,-1.3476;1.7417,-.2585,2.0607;-1.051,-1.1567,1.8977;-1.406,-1.7926,1.2505;-3.3504,.101,-.6409;-3.0451,-.8295,-.6903;-.0859,-1.341,2.0006;-3.4951,.3984,-1.5444;.152,-1.6078,-1.6988;.0901,-.6397,-1.6441;1.6387,-1.2184,2.0455;2.0688,-1.4984,1.2162;-2.0496,-2.3362,-.4558;-1.2065,-2.1951,-.9709;-2.3821,-3.2125,-.6724;3.047,.9712,-.8696;2.3687,1.3117,-.2614;2.856,1.3889,-1.7158;2.7225,-1.6728,-.5331;3.4921,-2.222,-.7117;2.9728,-.7397,-.7446; 0.6043115 0.5135432 0.3976865 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= 1.57D-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 -936.511961693720 -936.511961694 1 9.336429030467e+02 -4.133609836288e+03 1.307037932317e+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 7.4901 165.53 0.0162 0.000 56 57 0.68118 -936.236706850 2 Singlet-A 7.6416 162.25 0.0288 0.000 54 57 0.10826 55 57 0.68386 3 Singlet-A 7.9019 156.90 0.0325 0.000 54 57 0.64135 56 58 -0.22413 4 Singlet-A 7.9207 156.53 0.0538 0.000 52 57 -0.17604 52 58 -0.12286 53 57 0.60932 53 58 0.23960 5 Singlet-A 7.9979 155.02 0.0420 0.000 52 57 0.58030 52 58 -0.29276 53 57 0.16656 53 58 -0.14494 6 Singlet-A 8.0940 153.18 0.0509 0.000 50 58 0.18199 51 57 0.63349 56 58 0.11127 7 Singlet-A 8.1808 151.55 0.0638 0.000 50 57 0.59666 50 58 -0.15397 51 58 0.21976 55 58 0.10153 56 58 0.10560 8 Singlet-A 8.2034 151.14 0.0065 0.000 50 57 -0.10470 54 57 0.22575 56 58 0.63803 9 Singlet-A 8.3080 149.23 0.0081 0.000 55 58 0.67936 10 Singlet-A 8.5659 144.74 0.0011 0.000 54 58 0.67218 11 Singlet-A 8.6580 143.20 0.0209 0.000 49 57 0.12476 52 57 -0.11376 52 58 -0.18342 54 58 0.11509 56 59 0.60443 56 61 -0.11310 12 Singlet-A 8.6689 143.02 0.0033 0.000 49 57 -0.17363 52 57 0.30927 52 58 0.43885 52 59 0.10436 53 58 0.23234 56 59 0.27397 13 Singlet-A 8.7493 141.71 0.0024 0.000 52 58 -0.28458 53 57 -0.29061 53 58 0.51892 53 59 -0.14080 14 Singlet-A 8.7841 141.15 0.0156 0.000 49 57 -0.39327 53 58 -0.13545 55 59 0.53212 15 Singlet-A 8.7982 140.92 0.0133 0.000 49 57 0.17087 51 58 -0.14379 55 59 0.18699 56 59 0.11489 56 60 -0.36847 56 61 0.45293 56 62 0.10238 16 Singlet-A 8.8068 140.78 0.0078 0.000 49 57 0.35771 50 57 0.15258 51 58 -0.28251 52 58 0.10565 54 59 0.11381 55 59 0.28861 56 60 0.20621 56 61 -0.22738 17 Singlet-A 8.8801 139.62 0.0042 0.000 49 57 -0.21153 50 57 0.26432 50 58 0.37934 51 57 -0.10589 51 58 -0.33498 52 59 -0.12117 55 59 -0.20412 18 Singlet-A 8.8843 139.55 0.0006 0.000 47 57 -0.11516 48 57 0.38755 49 57 -0.20221 50 58 -0.24414 51 57 0.15629 51 58 -0.26606 53 59 0.14643 54 59 -0.18221 55 59 -0.14103 19 Singlet-A 8.9176 139.03 0.0088 0.000 48 57 0.51470 49 57 0.13903 50 58 0.29656 51 57 -0.14863 51 58 0.21893 20 Singlet-A 9.0050 137.68 0.0046 0.000 47 57 -0.20351 48 57 0.11936 49 57 -0.10482 53 59 0.13446 54 59 0.41856 56 60 0.33616 56 61 0.27653 PT5193S Fri May 5 10:59:43 2023 -24.66480 -24.65844 -24.64036 -19.17544 -19.16100 -19.15847 -19.15621 -19.15567 -19.13933 -19.13796 -19.13560 -6.87600 -1.21436 -1.17323 -1.16343 -1.07838 -1.05611 -1.05118 -1.04263 -1.03975 -1.03262 -1.02308 -1.01804 -0.60591 -0.59107 -0.58063 -0.57793 -0.56872 -0.56298 -0.56005 -0.55430 -0.54440 -0.53618 -0.51289 -0.50533 -0.46386 -0.45380 -0.44907 -0.43120 -0.42978 -0.42731 -0.41624 -0.41247 -0.40659 -0.40168 -0.39721 -0.38594 -0.37854 -0.37497 -0.35843 -0.35535 -0.35005 -0.34947 -0.34263 -0.33575 -0.32706 -0.02358 -0.00357 0.01471 0.02778 0.03001 0.05461 0.06280 0.07566 0.08134 0.09363 0.10074 0.11358 0.11959 0.12121 0.12445 0.12761 0.14001 0.14610 0.14853 0.15722 0.16512 0.16921 0.17187 0.17717 0.18439 0.19089 0.19560 0.20093 0.20827 0.21069 0.21752 0.22336 0.22562 0.23492 0.23739 0.24295 0.24608 0.25176 0.25480 0.26098 0.26549 0.27195 0.27704 0.28324 0.28970 0.29331 0.30121 0.30982 0.31359 0.32186 0.32571 0.33837 0.33883 0.34720 0.36179 0.36750 0.38423 0.40187 0.41423 0.41997 0.42659 0.42824 0.44305 0.45318 0.47742 0.48489 0.50127 0.51186 0.52236 0.52409 0.52757 0.53528 0.54723 0.55098 0.56479 0.56843 0.57486 0.58564 0.59847 0.60630 0.62156 0.62679 0.64228 0.65809 0.65951 0.67434 0.68285 0.78262 0.91132 0.92122 0.93041 0.94695 0.95378 0.95704 0.96847 0.98874 0.99050 1.00080 1.00965 1.01433 1.01979 1.02656 1.03537 1.04613 1.04997 1.06205 1.06825 1.07689 1.08573 1.10393 1.11089 1.12677 1.14317 1.17450 1.21656 1.22988 1.24555 1.25512 1.26962 1.27974 1.28452 1.30373 1.31216 1.31884 1.32704 1.33521 1.34831 1.35329 1.36917 1.37674 1.38746 1.39312 1.39919 1.40637 1.42292 1.42876 1.44017 1.45433 1.46544 1.47834 1.48830 1.49224 1.50083 1.51920 1.52862 1.53797 1.56137 1.57829 1.59309 1.59671 1.60752 1.62377 1.62450 1.65333 1.67269 1.68059 1.70148 1.70553 1.74204 1.74373 1.75605 1.78328 1.83327 1.83652 1.85565 1.97405 1.99908 2.00058 2.01418 2.03169 2.03853 2.06273 2.09084 2.14082 2.18452 2.20058 2.21452 2.23832 2.24938 2.28345 2.29411 2.30235 2.32234 2.33862 2.36456 2.38290 2.42471 2.44771 2.49522 2.50081 2.50948 2.53014 2.59296 2.62930 2.64105 2.66222 2.68339 2.69428 2.70533 2.75291 2.78026 2.80895 2.84309 2.89535 3.04404 3.05941 3.08616 3.09901 3.10410 3.11117 3.12051 3.12275 3.13398 3.14714 3.15633 3.17463 3.18164 3.19057 3.22032 3.27184 3.28779 3.29323 3.29916 3.31136 3.32593 3.34662 3.35179 3.44700 3.62435 3.65942 3.67558 3.68716 3.69367 3.71782 3.73396 3.77278 3.77521 3.79331 3.80297 3.82139 3.83077 3.84470 3.85804 3.87431 3.87877 3.88619 3.90006 3.91011 3.91338 3.92205 3.93492 3.95461 3.97376 4.08182 4.23716 4.25509 4.37737 4.64642 4.65849 4.96323 4.96801 4.98051 4.99189 5.00160 5.02049 5.03830 5.08997 5.32514 5.35586 5.36513 5.38147 5.39625 5.43434 5.46751 5.52890 5.60377 5.62788 5.63370 5.64144 5.65627 5.68329 5.71394 5.74287 6.32361 6.34658 6.37065 6.42275 6.42792 6.45654 6.52186 6.61639 6.66455 14.55851 49.85829 49.86407 49.88672 49.89709 49.90633 49.91296 49.92850 49.96422 66.83704 66.84161 66.85404 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 0.934149 -0.250969 -0.423598 -0.467232 -0.843204 0.472474 0.529195 0.361807 0.259800 -0.681438 0.333953 -0.623102 0.366059 0.393652 0.275656 -0.593128 0.257292 -0.579024 0.363083 -0.748429 0.399617 0.319467 -0.570561 0.286236 0.270848 -0.764182 0.309634 0.411944 -0.00000 0.8156 -4.3602 -3.9027 5.9083 -63.8692 -74.4549 -79.0954 2.3152 1.5430 2.0264 8.6040 -1.9818 -6.6222 2.3152 1.5430 2.0264 21.0954 -68.4119 -25.1934 -1.3642 -31.8824 -47.3643 -1.1182 24.9234 -17.3479 1.4753 -1611.1001 -1156.6930 -718.6166 -89.9128 26.5262 74.6255 25.9240 2.4580 6.8214 -350.9298 -329.1061 -332.0385 25.8380 -8.7491 24.3664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-016 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5119617 RMSD=1.836e-09 PG=C01 [X(B1F3H16O8)] 0 1.3539774228 -0.8143479742 0.6044999771 0 2.5515807861 -1.3697978786 0.9523315655 0 1.5083790938 0.0478908721 -0.5177343798 0 0.3756432633 -1.7922461775 0.2806462127 0 0.800944324 -0.0157596127 1.7562277514 0 1.1966943167 0.9011979012 1.8341605692 0 -0.2394644693 0.1291107255 1.7726039978 0 -1.0764880673 1.0205343529 -2.0630052398 0 -1.862536011 -1.9523693941 0.194099959 0 -1.6401622565 0.5123263487 1.7778520055 0 -1.6925846949 1.419607373 1.4265188004 0 1.3993010731 2.5307908843 1.8126525759 0 0.5963366888 2.8821055788 1.3730556566 0 -2.1333608534 -0.0780703321 1.1580359414 0 2.1577914998 2.883223418 1.3371447359 0 -0.4544651373 1.6580577778 -1.6669766665 0 0.3016599265 1.1194181711 -1.3803911265 0 -2.5830804766 -1.3264308763 0.0486672075 0 -2.4953183075 -1.0639421619 -0.8864577122 0 -1.0227219437 2.9666007908 0.5437921648 0 -0.8934791155 2.5628750509 -0.3597579664 0 -1.5007558269 3.7935037214 0.4295266176 0 0.2694354918 -2.1517003613 -2.492487876 0 0.422007788 -2.178183208 -1.5323165576 0 1.1068539162 -1.8640934989 -2.8706834929 0 -1.903769846 -0.5783901692 -2.5988449471 0 -2.4772132704 -0.6959871743 -3.3624447382 0 -1.1288107961 -1.181053687 -2.7185526901 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:1.354,-.8143,.6045;2.5516,-1.3698,.9523;1.5084,.0479,-.5177;.3756,-1.7922,.2806;.8009,-.0158,1.7562;1.1967,.9012,1.8342;-.2395,.1291,1.7726;-1.0765,1.0205,-2.063;-1.8625,-1.9524,.1941;-1.6402,.5123,1.7779;-1.6926,1.4196,1.4265;1.3993,2.5308,1.8127;.5963,2.8821,1.3731;-2.1334,-.0781,1.158;2.1578,2.8832,1.3371;-.4545,1.6581,-1.667;.3017,1.1194,-1.3804;-2.5831,-1.3264,.0487;-2.4953,-1.0639,-.8865;-1.0227,2.9666,.5438;-.8935,2.5629,-.3598;-1.5008,3.7935,.4295;.2694,-2.1517,-2.4925;.422,-2.1782,-1.5323;1.1069,-1.8641,-2.8707;-1.9038,-.5784,-2.5988;-2.4772,-.696,-3.3624;-1.1288,-1.1811,-2.7186; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF2 #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/ CONF24 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 56 956.4474641319 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) -0.0304249010 0.000000 1.365198 0.000000 1.423624 2.293296 0.000000 1.420670 2.316102 2.303607 0.000000 1.506674 2.354654 2.382314 2.348218 0.000000 2.116578 2.787609 2.521248 3.215925 1.001750 0.000000 2.189438 3.272538 2.882222 2.509165 1.050574 1.631705 0.000000 4.048400 5.288556 3.164717 3.938670 4.380091 4.513258 4.025810 0.000000 3.436492 4.516496 3.983820 2.245568 3.644836 4.493499 3.075483 3.814519 0.000000 3.478749 4.668467 3.924122 3.408248 2.497668 2.863939 1.452183 3.915123 2.938102 0.000000 3.866240 5.100841 3.988470 3.988307 2.895975 2.963588 1.974010 3.565896 3.594157 0.974342 0.000000 3.556915 4.157222 3.406963 4.699316 2.616512 1.642281 2.907787 4.840571 5.775640 3.648801 3.308109 0.000000 3.850775 4.698795 3.526993 4.805375 2.930240 2.120623 2.904683 4.250918 5.550508 3.283541 2.716785 0.980520 0.000000 3.606943 4.864109 4.010778 3.162801 2.995307 3.536294 2.001864 3.563568 2.124974 0.987920 1.584110 4.440088 4.032384 0.000000 3.854208 4.288513 3.449844 5.113928 3.228121 2.258131 3.677173 5.048881 6.391599 4.498870 4.120140 0.962094 1.561868 5.216831 0.000000 3.813510 5.006496 2.786782 4.048075 4.011988 3.944252 3.770228 0.974775 4.299006 3.819087 3.340586 4.038060 3.441551 3.716655 4.165292 0.000000 2.964223 4.086555 1.829896 3.352955 3.372876 3.343957 3.348866 1.541114 4.074143 3.756825 3.456280 3.659551 3.282586 3.715766 3.733796 0.971591 0.000000 4.008940 5.213755 4.353115 3.004138 4.010642 4.736773 3.253167 3.498175 0.965471 2.694476 3.198778 5.818004 5.438242 1.729552 6.469716 4.047420 4.043033 0.000000 4.135496 5.380138 4.171537 3.183548 4.352909 4.989438 3.685493 2.782514 1.535357 3.211613 3.487443 5.947719 5.498638 2.298458 6.494302 3.490498 3.582474 0.975224 0.000000 4.466314 5.634439 4.006517 4.967021 3.700031 3.294958 3.189799 3.253530 5.002383 2.815599 1.902922 2.768778 1.821035 3.298611 3.279028 2.631102 2.978011 4.594561 4.523210 0.000000 4.169711 5.390356 3.481239 4.581252 3.741366 3.455904 3.301198 2.305072 4.651157 3.054777 2.266366 3.158677 2.307402 3.288708 3.506045 1.649318 2.133921 4.260078 3.999638 0.998049 0.000000 5.423321 6.584409 4.897123 5.894374 4.644184 4.196983 4.101523 3.752609 5.762063 3.550147 2.581894 3.452218 2.473599 3.989988 3.877802 3.170202 3.698005 5.246924 5.129888 0.961947 1.583099 0.000000 3.543455 4.205513 3.205126 2.798350 4.785011 5.375861 4.863341 3.472613 3.435519 5.383252 5.653528 6.460383 6.355194 4.837323 6.601699 3.964815 3.455143 3.908374 3.377338 6.089801 5.303596 6.856909 0.000000 2.700852 3.370763 2.676749 1.854166 3.954010 4.627731 4.084562 3.571962 2.872394 4.737996 5.115692 5.858187 5.837645 4.263611 6.071622 3.937395 3.303292 3.500792 3.188959 5.732911 5.057967 6.573195 0.972578 0.000000 3.638672 4.116674 3.058313 3.235848 4.991816 5.458064 5.229298 3.706805 4.268251 5.899352 6.089786 6.429166 6.387202 5.469868 6.430187 4.036357 3.430838 4.735748 4.189635 6.287237 5.468467 7.049782 0.962818 1.535869 0.000000 4.574933 5.752159 4.045492 3.867899 5.157392 5.608351 4.730754 1.878318 3.112886 4.518255 4.498905 6.327606 5.831085 3.796997 6.631068 2.823218 3.038273 2.833787 1.875623 4.818649 3.987699 5.333565 2.685040 3.017625 3.284933 0.000000 5.516220 6.660337 4.952845 4.755280 6.116358 6.561502 5.661893 2.568467 3.821693 5.346338 5.293917 7.226416 6.683893 4.575456 7.508672 3.536616 3.866053 3.470497 2.503244 5.548764 4.705797 5.957184 3.228003 3.735205 3.801557 0.962160 0.000000 4.164299 5.201567 3.648106 3.410591 5.010541 5.520049 4.762138 2.297710 3.101101 4.831839 4.925738 6.379730 6.018858 4.153749 6.615798 3.101791 3.021439 3.129463 2.288587 5.277991 4.431286 5.898726 1.717077 2.192364 2.342623 0.988987 1.571011 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:-.2749,1.7235,.1077;-.5008,3.0637,-.0207;-.1407,1.1129,-1.1713;.897,1.44,.8591;-1.4224,1.0736,.8365;-2.2103,.8784,.2495;-1.2151,.1705,1.3316;1.0363,-1.8194,-1.3476;1.7417,-.2585,2.0607;-1.051,-1.1567,1.8977;-1.406,-1.7926,1.2505;-3.3504,.101,-.6409;-3.0451,-.8295,-.6903;-.0859,-1.341,2.0006;-3.4951,.3984,-1.5444;.152,-1.6078,-1.6988;.0901,-.6397,-1.6441;1.6387,-1.2184,2.0455;2.0688,-1.4984,1.2162;-2.0496,-2.3362,-.4558;-1.2065,-2.1951,-.9709;-2.3821,-3.2125,-.6724;3.047,.9712,-.8696;2.3687,1.3117,-.2614;2.856,1.3889,-1.7158;2.7225,-1.6728,-.5331;3.4921,-2.222,-.7117;2.9728,-.7397,-.7446; 0.6043115 0.5135432 0.3976865 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= 3.50D-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= 678 678 678 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.518426858978 -936.559382667123 -0.040955808145 -936.559600438291 -0.000217771168 -936.559915426347 -0.000314988055 -936.559934629968 -0.000019203622 -936.559935877678 -0.000001247709 -936.559936001093 -0.000000123415 -936.559936013807 -0.000000012715 -936.559936013938 -0.000000000131 -936.559936014075 -0.000000000137 -936.559936014 10 9.335031599292e+02 -4.133877981346e+03 1.307397846171e+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. PT2543S Fri May 5 11:05:01 2023 -24.66098 -24.65407 -24.63761 -19.17232 -19.15847 -19.15621 -19.15509 -19.15330 -19.13833 -19.13565 -19.13470 -6.86402 -1.20859 -1.16812 -1.15874 -1.07475 -1.05268 -1.04814 -1.03995 -1.03636 -1.03001 -1.01966 -1.01557 -0.60110 -0.58742 -0.57729 -0.57458 -0.56593 -0.55932 -0.55707 -0.55098 -0.54188 -0.53207 -0.50829 -0.50111 -0.46166 -0.45199 -0.44685 -0.42895 -0.42741 -0.42545 -0.41431 -0.41089 -0.40539 -0.39956 -0.39531 -0.38442 -0.37666 -0.37314 -0.35672 -0.35354 -0.34945 -0.34781 -0.34170 -0.33416 -0.32682 -0.02297 -0.00330 0.01479 0.02772 0.02900 0.05375 0.06249 0.07394 0.08043 0.09335 0.09971 0.11328 0.11856 0.12009 0.12372 0.12710 0.13903 0.14442 0.14704 0.15596 0.16334 0.16583 0.16807 0.17412 0.18117 0.18835 0.19273 0.19668 0.20209 0.20891 0.21376 0.22004 0.22116 0.23003 0.23472 0.23964 0.24225 0.24568 0.25086 0.25326 0.26119 0.26594 0.27240 0.27750 0.28178 0.28308 0.28996 0.30005 0.30705 0.31376 0.31965 0.32744 0.33434 0.33843 0.34156 0.36000 0.36749 0.38268 0.39697 0.40324 0.40708 0.41736 0.41873 0.42095 0.43668 0.45414 0.46387 0.46981 0.47875 0.48528 0.48806 0.49661 0.50640 0.51046 0.52022 0.52375 0.53014 0.53438 0.53955 0.55200 0.56158 0.57012 0.58242 0.58714 0.59529 0.60223 0.60826 0.61716 0.62347 0.63323 0.63999 0.65484 0.66566 0.67271 0.68257 0.69719 0.70096 0.71714 0.72380 0.72605 0.74399 0.75891 0.76802 0.77385 0.77623 0.79876 0.81117 0.81791 0.82578 0.83552 0.84073 0.85530 0.86033 0.86257 0.88382 0.89302 0.89798 0.91060 0.91920 0.92244 0.92917 0.93992 0.94188 0.95393 0.95658 0.96711 0.97429 0.97815 0.98542 0.99650 1.00213 1.00774 1.01333 1.01905 1.03186 1.03276 1.03872 1.04442 1.05390 1.06488 1.06929 1.07290 1.09052 1.09441 1.10255 1.10550 1.11110 1.12052 1.12431 1.13517 1.14625 1.14703 1.15501 1.17287 1.18499 1.19496 1.20519 1.21940 1.22202 1.23603 1.23916 1.24387 1.26025 1.26415 1.28018 1.28909 1.29216 1.30174 1.30909 1.31381 1.31685 1.34301 1.34927 1.35283 1.35883 1.36587 1.37392 1.38008 1.38655 1.39375 1.40386 1.41806 1.42059 1.42906 1.43952 1.44789 1.46668 1.47332 1.48630 1.49980 1.50290 1.51144 1.52120 1.52770 1.53532 1.54135 1.55191 1.55570 1.57180 1.58119 1.59172 1.60209 1.60508 1.61436 1.62776 1.64036 1.64730 1.66787 1.68385 1.70445 1.72636 1.73148 1.74659 1.76025 1.77792 1.78437 1.80692 1.81901 1.84775 1.86627 1.88041 1.89990 1.91473 1.92832 1.93839 1.96554 1.99941 2.03278 2.05606 2.08301 2.10340 2.11446 2.13745 2.15044 2.16793 2.18718 2.21408 2.23120 2.23231 2.24614 2.28411 2.33060 2.36487 2.37241 2.40991 2.52110 2.57852 2.59798 2.64312 2.67845 2.69671 2.70259 2.72287 2.73690 2.74818 2.75979 2.77487 2.78347 2.80025 2.82011 2.85182 2.86561 2.89356 2.90533 2.97563 3.00068 3.03297 3.04611 3.08719 3.10142 3.13182 3.16056 3.16824 3.17609 3.20552 3.22065 3.23810 3.25266 3.27091 3.27786 3.29240 3.31107 3.32013 3.34506 3.35194 3.35707 3.38625 3.39604 3.40158 3.41084 3.42095 3.42339 3.43229 3.44129 3.44952 3.45681 3.46429 3.46716 3.49272 3.49667 3.51188 3.51788 3.53461 3.54395 3.56144 3.58498 3.58775 3.60322 3.62972 3.67412 3.75605 3.76193 3.80035 3.81697 3.83400 3.87486 3.92233 3.92446 3.99185 4.00671 4.01714 4.03260 4.07104 4.08440 4.11169 4.12441 4.13203 4.15212 4.15683 4.16395 4.18493 4.19863 4.21870 4.24375 4.27965 4.29496 4.31122 4.31282 4.34903 4.36653 4.37570 4.38492 4.42821 4.60116 4.61117 4.61824 4.63039 4.63832 4.65119 4.67286 4.67817 4.70289 4.70927 4.71535 4.72258 4.74649 4.75254 4.76350 4.77163 4.79556 4.80445 4.81499 4.81566 4.83333 4.85339 4.86377 4.87693 4.88676 4.91646 4.93538 4.94447 4.98142 5.00884 5.03415 5.05139 5.06029 5.07619 5.08499 5.09267 5.09922 5.11737 5.13622 5.14120 5.16202 5.17061 5.17993 5.18940 5.19831 5.20819 5.23032 5.23472 5.23878 5.25195 5.26103 5.27256 5.28103 5.30566 5.31687 5.32269 5.33572 5.34212 5.35009 5.36184 5.37090 5.38696 5.40230 5.40937 5.42043 5.43301 5.44201 5.45464 5.46031 5.46306 5.48094 5.49518 5.50051 5.53834 5.54379 5.55400 5.56479 5.57235 5.58317 5.59390 5.59805 5.61644 5.62861 5.65687 5.68680 5.70651 5.70734 5.73439 5.73722 5.74226 5.75839 5.76141 5.78146 5.79474 5.82285 5.83703 5.85733 5.87671 5.92577 6.10643 6.40561 6.49431 6.51186 6.52385 6.56793 6.58006 6.64468 6.64841 6.65564 6.65623 6.69574 6.71640 6.72605 6.74096 6.77647 6.80479 6.88011 6.88077 6.90211 6.93278 6.93560 6.94263 6.95586 6.97482 6.97775 6.99573 7.00623 7.01614 7.03258 7.04646 7.05003 7.06590 7.08185 7.10792 7.13339 7.14763 7.18271 7.23718 7.34765 7.38445 7.42052 7.45922 7.48875 7.65444 8.01858 8.05920 14.33703 14.34139 14.36345 14.36501 14.37359 14.37808 14.38093 14.39231 14.39818 14.40688 14.41212 14.41954 14.43192 14.43508 14.43838 14.44177 14.45203 14.46777 14.46940 14.47101 14.47635 14.48605 14.49555 14.58082 14.64025 14.65783 14.65850 14.66562 14.67066 14.68037 14.70099 14.75342 14.96614 15.01613 15.02581 15.02597 15.04005 15.06437 15.07700 15.08350 16.00982 19.34290 19.35136 19.35783 19.37022 19.38494 19.39042 19.40752 19.43167 19.45022 19.48007 19.49275 19.55570 19.58293 19.63315 19.69272 49.98970 49.99900 50.00077 50.02383 50.04265 50.04963 50.06512 50.11623 66.98941 67.06190 67.10882 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 1.195527 -0.446565 -0.470517 -0.353488 -1.019234 0.501361 0.633182 0.357097 0.255071 -0.739761 0.319816 -0.643548 0.396431 0.412929 0.232431 -0.699084 0.333381 -0.599586 0.362329 -0.742245 0.477142 0.271166 -0.585705 0.312126 0.241803 -0.718629 0.266658 0.449910 -0.00000 0.6989 -4.3160 -3.6098 5.6699 -63.0863 -73.9817 -78.0614 2.1086 1.3302 1.8570 8.6235 -2.2719 -6.3516 2.1086 1.3302 1.8570 19.4952 -67.5359 -23.1241 -1.0535 -30.5835 -45.3104 -1.0393 23.7609 -16.6389 1.3922 -1592.7027 -1154.1786 -708.9526 -87.7232 22.5054 71.4162 25.8335 2.7598 4.5945 -350.2419 -329.0084 -328.3121 23.6943 -8.1477 22.9947 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-016 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.559936 RMSD=3.017e-09 Dipole=-0.6743349,1.4570706,-1.548625 Quadrupole=-3.3915071,3.8582731,-0.466766,0.7273839,2.6130818,4.2202498 PG=C01 [X(B1F3H16O8)] 0 1.3539774228 -0.8143479742 0.6044999771 0 2.5515807861 -1.3697978786 0.9523315655 0 1.5083790938 0.0478908721 -0.5177343798 0 0.3756432633 -1.7922461775 0.2806462127 0 0.800944324 -0.0157596127 1.7562277514 0 1.1966943167 0.9011979012 1.8341605692 0 -0.2394644693 0.1291107255 1.7726039978 0 -1.0764880673 1.0205343529 -2.0630052398 0 -1.862536011 -1.9523693941 0.194099959 0 -1.6401622565 0.5123263487 1.7778520055 0 -1.6925846949 1.419607373 1.4265188004 0 1.3993010731 2.5307908843 1.8126525759 0 0.5963366888 2.8821055788 1.3730556566 0 -2.1333608534 -0.0780703321 1.1580359414 0 2.1577914998 2.883223418 1.3371447359 0 -0.4544651373 1.6580577778 -1.6669766665 0 0.3016599265 1.1194181711 -1.3803911265 0 -2.5830804766 -1.3264308763 0.0486672075 0 -2.4953183075 -1.0639421619 -0.8864577122 0 -1.0227219437 2.9666007908 0.5437921648 0 -0.8934791155 2.5628750509 -0.3597579664 0 -1.5007558269 3.7935037214 0.4295266176 0 0.2694354918 -2.1517003613 -2.492487876 0 0.422007788 -2.178183208 -1.5323165576 0 1.1068539162 -1.8640934989 -2.8706834929 0 -1.903769846 -0.5783901692 -2.5988449471 0 -2.4772132704 -0.6959871743 -3.3624447382 0 -1.1288107961 -1.181053687 -2.7185526901