Gaussian 16 GINC-CIBELES2-089 LAMSABHI Optimization 9Agua-BF3 CONF76 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6163,.987,.3736;.8994,2.0474,.9352;2.9693,1.1112,.6599;1.1338,-.225,.8695;1.4505,1.0619,-1.1105;.4546,1.0812,-1.487;1.9501,.3133,-1.6179;-.5905,-1.6284,2.2355;.1601,-2.4517,-1.5874;-1.9335,-2.0388,-2.5525;2.5956,-.8272,-2.3255;2.066,-1.6085,-2.0153;-.8269,1.0501,-2.0582;-1.0306,.0912,-2.1345;3.4708,-.9451,-1.9395;-1.4634,1.3742,-1.3721;1.0577,-2.8155,-1.4302;1.1738,-2.7587,-.4762;-1.4604,-1.3555,2.5451;-1.3372,-.4148,2.8043;-1.3691,-1.6353,-1.8847;-1.9347,-1.5292,-1.083;-2.5787,1.6755,-.1112;-2.7539,.7352,.1027;-2.0317,1.9931,.614;-2.8256,-1.0409,.2903;-3.7043,-1.421,.391;-2.3472,-1.2137,1.1428;-1.0861,1.2779,3.1551;-.5236,1.3037,3.9362;-.5097,1.571,2.4392; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212146/Gau-10094.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212146/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF76 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 14 16 17 19 19 20 21 22 23 23 24 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 21 12 15 17 14 16 21 23 18 20 28 29 22 26 24 25 26 27 28 30 31 1.3977 1.3886 1.3956 1.4951 1.0649 1.0332 1.4033 1.4893 0.9628 0.9813 1.7587 0.963 0.9935 0.9639 1.6781 0.9833 0.9903 1.7771 1.7102 0.9627 0.9834 1.6652 1.7468 0.9869 1.7083 0.9801 0.9622 1.7874 0.9627 0.9927 0.9629 0.9647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 20 9 9 9 10 10 14 16 16 24 22 22 22 24 24 27 20 20 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 20 28 28 10 14 22 14 22 22 24 25 25 24 27 28 27 28 28 30 31 31 110.432 109.7995 107.6955 109.9538 107.9503 110.9701 117.0995 113.4304 106.9557 102.8764 107.2727 105.2344 104.0244 107.3224 103.874 103.1286 104.3075 103.3352 104.0493 103.5628 101.9625 115.6148 108.0085 114.2638 114.9142 105.8109 96.8273 96.2235 104.0707 104.7021 100.2944 116.5614 112.9114 116.1033 104.1124 106.341 105.8382 103.3741 104.1706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 17 11 13 13 19 21 23 19 5 5 17 11 13 13 19 21 23 19 6 7 9 12 14 16 20 22 24 28 6 7 9 12 14 16 20 22 24 28 13 11 21 17 21 23 29 26 26 26 13 11 21 17 21 23 29 26 26 26 8 8 1 1 4 1 1 1 1 1 8 8 1 1 4 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.3775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.753 174.9662 175.1362 169.3353 178.2218 176.6951 172.243 172.5017 174.753 183.8084 177.8553 176.7735 176.6281 173.3371 189.1331 177.9969 172.6678 187.3819 182.8741 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 16 16 16 6 6 14 14 12 12 12 18 18 18 8 8 8 20 20 20 8 8 28 28 9 9 9 10 10 10 14 14 14 16 16 16 25 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 21 21 23 23 23 23 21 21 21 21 21 21 26 26 26 26 26 26 29 29 29 29 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 9 10 22 9 10 22 24 25 24 25 10 14 22 10 14 22 22 24 27 22 24 27 30 31 30 31 24 27 28 24 27 28 24 27 28 22 27 28 22 27 28 -54.7255 179.9084 -173.9705 60.6635 65.4768 -59.8892 66.0075 -44.3354 -63.1566 -173.4995 -86.1071 23.7797 41.8348 151.7216 48.893 -58.7758 160.3742 52.7053 -16.114 -149.318 100.5513 -125.5634 101.2327 -8.898 -94.8409 11.1764 12.7685 118.7858 112.5476 -16.9864 -122.5097 -140.9747 89.4912 -16.0321 5.735 -100.2152 136.9477 112.8399 6.8897 -115.9475 -69.7704 39.2317 -176.3776 -67.3755 116.2108 -118.8082 7.7695 -110.5859 14.3951 140.9729 6.038 131.019 -102.4032 -8.4129 -133.9521 107.4593 -112.8948 121.566 2.9773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1081.9700511153 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.73D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 52 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00240 0.00258 0.00275 0.00329 0.00368 0.00538 0.00587 0.00728 0.00762 0.01094 0.01208 0.01304 0.01420 0.01610 0.01949 0.02000 0.02110 0.02436 0.02738 0.02880 0.03176 0.03395 0.03577 0.03891 0.04150 0.04314 0.04578 0.04858 0.05092 0.05212 0.05452 0.05618 0.05908 0.06103 0.06222 0.06378 0.06596 0.06855 0.07088 0.07235 0.07406 0.07613 0.07959 0.08272 0.08324 0.08790 0.09154 0.09525 0.09568 0.10107 0.10488 0.11426 0.11689 0.12221 0.13180 0.13514 0.14362 0.18601 0.23046 0.25149 0.26988 0.32652 0.35775 0.37036 0.38933 0.40517 0.42313 0.44509 0.46922 0.47667 0.48129 0.49168 0.49938 0.50096 0.50761 0.53390 0.53821 0.54658 0.54847 0.54899 0.55012 0.55151 0.55799 0.69042 1.22245 2.49933 -8.56401343e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.66077 2.63084 2.69138 2.80940 1.99128 1.92841 2.73587 2.94953 1.83197 1.85510 3.39229 1.82413 1.86756 1.82542 3.34279 1.85893 1.86864 3.38537 3.32988 1.83089 1.84869 3.29244 3.49307 1.86280 3.31800 1.84621 1.84754 3.55585 1.82355 1.86848 1.82422 1.83596 1.93958 1.90509 1.88267 1.90982 1.89829 1.92841 2.02143 1.98529 1.86631 1.71494 1.93638 1.84633 1.85301 1.96619 1.81663 1.79406 1.81333 1.65530 1.79890 1.84498 1.78641 2.09825 1.71707 1.94641 2.09107 1.85718 1.71878 1.68099 1.83706 1.81839 1.71290 2.11983 1.87593 2.19682 1.62660 1.85666 2.22003 1.72947 1.85440 3.19262 3.04666 3.02186 2.90312 3.00725 3.19894 2.89881 2.92742 2.86086 3.00343 3.21558 3.03874 3.12580 3.02631 2.99940 3.30475 3.02235 3.05786 3.14765 3.25877 -1.02812 3.08221 -3.13356 0.97677 1.05303 -1.11983 1.00705 -0.91309 -1.20001 -3.12016 -1.50948 0.47587 0.71460 2.69995 1.25478 -0.56513 -3.07479 1.38848 -0.05663 -2.39518 1.90813 -2.08489 1.85974 -0.12013 -1.81519 0.03258 0.14757 1.99534 1.55958 -0.72986 -2.50249 -3.03124 0.96250 -0.81013 0.14500 -1.56137 2.48896 1.99981 0.29344 -1.93941 -2.20161 -0.15520 2.21711 -2.01967 1.97634 -1.83087 0.32660 -1.90906 0.56692 2.72439 0.24473 2.72071 -1.40501 -0.27186 -2.73362 1.60458 -2.10901 1.71242 -0.23256 -0.00004 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -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 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00031 -0.00004 0.00044 -0.00002 0.00020 0.00013 -0.00060 -0.00038 0.00003 0.00004 -0.00134 -0.00004 0.00004 -0.00000 -0.00061 -0.00004 -0.00010 -0.00026 0.00027 -0.00006 0.00003 0.00041 -0.00001 -0.00007 -0.00042 0.00001 -0.00022 -0.00135 -0.00001 -0.00006 -0.00002 -0.00002 -0.00004 -0.00008 0.00032 -0.00018 0.00009 -0.00011 -0.00015 -0.00036 0.00011 -0.00043 -0.00011 -0.00017 0.00047 0.00079 -0.00001 0.00116 0.00005 0.00037 -0.00011 -0.00037 0.00041 -0.00123 -0.00020 -0.00061 0.00143 0.00029 0.00057 -0.00065 0.00008 0.00027 -0.00054 0.00125 0.00129 -0.00127 -0.00072 -0.00008 -0.00187 -0.00134 -0.00016 0.00003 0.00004 -0.00082 0.00025 -0.00051 -0.00035 -0.00015 -0.00011 0.00144 0.00057 -0.00040 -0.00025 -0.00011 0.00052 -0.00044 0.00040 -0.00006 -0.00036 -0.00036 0.00013 -0.00086 -0.00056 -0.00105 -0.00076 -0.00083 -0.00053 0.00088 0.00132 0.00125 0.00169 -0.00011 0.00058 -0.00052 0.00017 0.00015 -0.00006 -0.00011 -0.00032 -0.00020 0.00047 -0.00079 -0.00106 -0.00039 -0.00166 0.00148 0.00152 0.00214 0.00219 0.00140 0.00054 0.00024 0.00190 0.00104 0.00074 -0.00090 -0.00017 0.00163 -0.00093 -0.00020 0.00160 0.00195 -0.00073 0.00232 -0.00036 0.00073 -0.00074 0.00153 -0.00110 -0.00257 -0.00030 0.00085 -0.00062 0.00165 -0.00118 -0.00106 0.00007 -0.00130 -0.00118 -0.00005 0.00030 -0.00002 -0.00040 0.00005 -0.00025 -0.00014 0.00078 0.00041 -0.00003 -0.00007 0.00141 0.00003 -0.00008 -0.00001 0.00096 0.00003 0.00006 0.00042 -0.00014 0.00004 -0.00002 -0.00049 -0.00033 0.00006 0.00037 -0.00004 0.00019 0.00127 0.00000 0.00006 0.00002 0.00001 0.00001 0.00008 -0.00034 0.00019 -0.00004 0.00009 0.00000 0.00039 -0.00016 0.00054 0.00014 0.00015 -0.00051 -0.00065 0.00001 -0.00134 -0.00003 -0.00046 0.00007 0.00034 -0.00044 0.00161 0.00036 0.00075 -0.00215 -0.00023 -0.00069 0.00092 0.00014 -0.00023 0.00065 -0.00178 -0.00171 0.00187 0.00103 0.00007 0.00253 0.00171 0.00009 -0.00016 -0.00000 0.00058 -0.00031 0.00051 0.00020 0.00003 0.00025 -0.00175 -0.00056 0.00034 0.00020 0.00032 -0.00053 0.00047 -0.00027 0.00005 0.00045 0.00045 0.00026 0.00090 0.00078 0.00111 0.00099 0.00084 0.00072 -0.00117 -0.00168 -0.00133 -0.00184 0.00013 -0.00053 0.00041 -0.00025 0.00011 0.00033 0.00044 0.00065 0.00025 -0.00053 0.00100 0.00097 0.00019 0.00172 -0.00171 -0.00161 -0.00243 -0.00233 -0.00200 -0.00059 -0.00022 -0.00265 -0.00124 -0.00087 0.00124 0.00036 -0.00217 0.00119 0.00031 -0.00222 -0.00259 0.00077 -0.00291 0.00045 -0.00067 0.00134 -0.00179 0.00183 0.00384 0.00071 -0.00097 0.00104 -0.00209 0.00144 0.00138 -0.00020 0.00133 0.00127 -0.00032 -0.00001 -0.00006 0.00004 0.00003 -0.00006 -0.00001 0.00018 0.00003 -0.00001 -0.00003 0.00007 -0.00001 -0.00004 -0.00001 0.00035 -0.00001 -0.00004 0.00017 0.00013 -0.00002 0.00001 -0.00008 -0.00034 -0.00001 -0.00006 -0.00002 -0.00003 -0.00009 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 -0.00000 -0.00002 0.00001 0.00005 -0.00002 -0.00015 0.00003 -0.00005 0.00011 0.00003 -0.00001 -0.00003 0.00013 0.00000 -0.00019 0.00002 -0.00009 -0.00004 -0.00003 -0.00003 0.00038 0.00015 0.00015 -0.00072 0.00006 -0.00011 0.00027 0.00022 0.00004 0.00010 -0.00053 -0.00041 0.00060 0.00031 -0.00001 0.00066 0.00038 -0.00006 -0.00012 0.00004 -0.00024 -0.00006 -0.00000 -0.00015 -0.00011 0.00014 -0.00030 0.00001 -0.00006 -0.00005 0.00021 -0.00001 0.00004 0.00013 -0.00001 0.00008 0.00009 0.00039 0.00004 0.00022 0.00005 0.00023 0.00002 0.00019 -0.00030 -0.00036 -0.00008 -0.00015 0.00002 0.00004 -0.00010 -0.00008 0.00026 0.00027 0.00032 0.00033 0.00005 -0.00006 0.00020 -0.00009 -0.00020 0.00006 -0.00024 -0.00009 -0.00029 -0.00014 -0.00060 -0.00004 0.00002 -0.00075 -0.00020 -0.00013 0.00034 0.00020 -0.00054 0.00026 0.00012 -0.00061 -0.00064 0.00003 -0.00058 0.00009 0.00006 0.00060 -0.00027 0.00073 0.00127 0.00040 -0.00011 0.00042 -0.00044 0.00026 0.00033 -0.00013 0.00002 0.00009 -0.00037 2.66076 2.63078 2.69142 2.80943 1.99122 1.92840 2.73605 2.94956 1.83196 1.85507 3.39236 1.82412 1.86752 1.82541 3.34313 1.85892 1.86860 3.38553 3.33001 1.83087 1.84871 3.29236 3.49273 1.86280 3.31795 1.84618 1.84751 3.55577 1.82355 1.86848 1.82421 1.83595 1.93955 1.90509 1.88265 1.90983 1.89834 1.92839 2.02128 1.98533 1.86626 1.71505 1.93641 1.84632 1.85298 1.96632 1.81663 1.79387 1.81335 1.65521 1.79886 1.84495 1.78638 2.09863 1.71722 1.94655 2.09035 1.85724 1.71867 1.68127 1.83728 1.81843 1.71300 2.11930 1.87552 2.19741 1.62692 1.85665 2.22069 1.72985 1.85434 3.19250 3.04671 3.02162 2.90305 3.00725 3.19879 2.89869 2.92756 2.86056 3.00344 3.21551 3.03869 3.12601 3.02630 2.99943 3.30488 3.02234 3.05794 3.14774 3.25916 -1.02808 3.08243 -3.13350 0.97700 1.05305 -1.11963 1.00676 -0.91345 -1.20010 -3.12030 -1.50946 0.47591 0.71450 2.69988 1.25504 -0.56486 -3.07447 1.38882 -0.05658 -2.39524 1.90834 -2.08498 1.85954 -0.12007 -1.81543 0.03249 0.14728 1.99519 1.55898 -0.72991 -2.50247 -3.03199 0.96230 -0.81026 0.14534 -1.56117 2.48842 2.00007 0.29356 -1.94003 -2.20225 -0.15517 2.21652 -2.01958 1.97640 -1.83027 0.32633 -1.90833 0.56819 2.72479 0.24461 2.72113 -1.40545 -0.27160 -2.73329 1.60445 -2.10898 1.71251 -0.23293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.001025 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.281925e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 14 16 17 19 19 20 21 22 23 23 24 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 21 12 15 17 14 16 21 23 18 20 28 29 22 26 24 25 26 27 28 30 31 1.408 1.3922 1.4242 1.4867 1.0537 1.0205 1.4478 1.5608 0.9694 0.9817 1.7951 0.9653 0.9883 0.966 1.7689 0.9837 0.9888 1.7915 1.7621 0.9689 0.9783 1.7423 1.8485 0.9858 1.7558 0.977 0.9777 1.8817 0.965 0.9888 0.9653 0.9715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 20 9 9 9 10 10 14 16 16 24 22 22 22 24 24 27 20 20 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 20 28 28 10 14 22 14 22 22 24 25 25 24 27 28 27 28 28 30 31 31 111.1296 109.1535 107.8691 109.4248 108.7639 110.4896 115.8194 113.749 106.9317 98.2587 110.9464 105.7868 106.1696 112.6542 104.0851 102.792 103.8961 94.8417 103.0693 105.7096 102.354 120.221 98.3807 111.521 119.8095 106.4084 98.4791 96.3139 105.256 104.1858 98.1419 121.4573 107.4829 125.8683 93.1975 106.3789 127.1982 99.0916 106.2492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 17 11 13 13 19 21 23 19 5 5 17 11 13 13 19 21 23 6 7 9 12 14 16 20 22 24 28 6 7 9 12 14 16 20 22 24 13 11 21 17 21 23 29 26 26 26 13 11 21 17 21 23 29 26 26 8 8 1 1 4 1 1 1 1 1 8 8 1 1 4 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.9238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.5609 173.1398 166.3363 172.3029 183.2856 166.0894 167.729 163.9151 172.0836 184.2391 174.1069 179.0954 173.3951 171.8529 189.3481 173.1679 175.2022 180.3472 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 16 16 16 6 6 14 14 12 12 12 18 18 18 8 8 8 20 20 20 8 8 28 28 9 9 9 10 10 10 14 14 14 16 16 16 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 21 21 23 23 23 23 21 21 21 21 21 21 26 26 26 26 26 26 29 29 29 29 26 26 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 9 10 22 9 10 22 24 25 24 25 10 14 22 10 14 22 22 24 27 22 24 27 30 31 30 31 24 27 28 24 27 28 24 27 28 22 27 28 22 27 -58.9067 176.5977 -179.5395 55.9648 60.3343 -64.1614 57.6998 -52.3162 -68.7558 -178.7718 -86.487 27.2653 40.9437 154.696 71.8935 -32.3797 -176.1725 79.5542 -3.2444 -137.2337 109.3279 -119.4553 106.5554 -6.883 -104.0028 1.8666 8.4549 114.3243 89.3574 -41.818 -143.3822 -173.6773 55.1472 -46.4169 8.3078 -89.46 142.6067 114.5809 16.8131 -111.1203 -126.1429 -8.8924 127.0308 -115.7188 113.2358 -104.901 18.7126 -109.381 32.4822 156.0958 14.0219 155.885 -80.5013 -15.5764 -156.6249 91.9358 -120.8371 98.1144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0326179717 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6163,.987,.3736;.8994,2.0474,.9352;2.9693,1.1111,.6599;1.1338,-.225,.8695;1.4505,1.0619,-1.1105;.4546,1.0811,-1.487;1.9501,.3133,-1.6179;-.5905,-1.6284,2.2355;.1601,-2.4517,-1.5874;-1.9335,-2.0388,-2.5525;2.5956,-.8272,-2.3255;2.066,-1.6085,-2.0153;-.8269,1.0501,-2.0582;-1.0306,.0912,-2.1345;3.4708,-.9451,-1.9395;-1.4634,1.3742,-1.3721;1.0578,-2.8155,-1.4302;1.1738,-2.7587,-.4762;-1.4604,-1.3555,2.5451;-1.3372,-.4148,2.8043;-1.3691,-1.6353,-1.8847;-1.9347,-1.5292,-1.083;-2.5787,1.6755,-.1112;-2.7539,.7353,.1027;-2.0317,1.9931,.614;-2.8256,-1.0408,.2903;-3.7043,-1.421,.391;-2.3472,-1.2137,1.1428;-1.0861,1.2779,3.1551;-.5236,1.3037,3.9362;-.5097,1.571,2.4392; 0.000000 1.397728 0.000000 1.388554 2.288404 0.000000 1.395619 2.285370 2.280021 0.000000 1.495134 2.336555 2.333060 2.382585 0.000000 2.195494 2.645451 3.306650 2.778578 1.064949 0.000000 2.128721 3.260266 2.619873 2.672746 1.033204 1.686239 0.000000 3.895781 4.174018 4.760262 2.609310 4.753821 4.721306 5.007343 0.000000 4.217915 5.210742 5.063200 3.455830 3.773352 3.546538 3.293991 3.981850 0.000000 5.506199 6.073387 6.654233 4.940439 4.810963 4.070893 4.635514 4.989606 2.341973 0.000000 3.396424 4.666095 3.579058 3.564826 2.521158 2.988117 1.489318 5.620987 3.019178 4.693784 0.000000 3.556092 4.840637 3.920340 3.332500 2.885915 3.179622 1.965846 5.012637 2.127623 4.058277 0.993488 0.000000 3.447661 3.596473 4.669321 3.747176 2.466769 1.403320 2.906625 5.066132 3.668606 3.318208 3.912683 3.929243 0.000000 3.754855 4.120018 4.984788 3.716005 2.854272 1.898658 3.033263 4.716750 2.860696 2.350954 3.745513 3.534414 0.983273 0.000000 3.538751 4.881682 3.352078 3.724380 2.965959 3.661729 1.999883 5.864407 3.654424 5.547819 0.963854 1.555402 4.739767 4.623267 0.000000 3.561165 3.370429 4.883370 3.785192 2.942295 1.943632 3.583023 4.774156 4.161688 3.641818 4.714914 4.665500 0.990349 1.553904 5.481578 0.000000 4.245555 5.409966 4.841595 3.464859 3.910334 3.943472 3.258967 4.190787 0.981264 3.287888 2.668290 1.678059 4.346191 3.647782 3.095254 4.890117 0.000000 3.866278 5.016517 4.414753 2.869173 3.882713 4.035234 3.367937 3.426841 1.535096 3.805800 3.028506 2.118447 4.583902 3.966248 3.272062 4.983778 0.962678 0.000000 4.434903 4.442960 5.409273 3.288598 5.261159 5.085433 5.634405 0.962833 4.572154 5.164841 6.360209 5.770309 5.232379 4.916938 6.678029 4.774470 4.926983 4.246862 0.000000 4.073895 3.815598 5.047092 3.144030 5.027679 4.885062 5.558114 1.534251 5.067300 5.629214 6.477021 6.019582 5.103945 4.974179 6.775070 4.545273 5.424921 4.749764 0.983439 0.000000 4.570417 5.163328 5.730570 3.979805 3.978004 3.295900 3.858122 4.193067 1.758744 0.962964 4.070083 3.437665 2.745115 1.777056 4.889153 3.054304 2.736582 3.116384 4.439522 4.845349 0.000000 4.589366 4.989689 5.835946 3.863764 4.263118 3.561678 4.332727 3.581742 2.343846 1.555344 4.749726 4.108683 2.971686 2.132796 5.504029 2.955538 3.275674 3.397446 3.663056 4.087786 0.986880 0.000000 4.278641 3.651076 5.629688 4.284380 4.196405 3.383323 4.963472 4.513952 5.168574 4.491395 6.159547 5.998651 2.692710 3.000117 6.841570 1.710178 5.927301 5.820345 4.182480 3.796205 3.945916 3.410158 0.000000 4.385781 3.970063 5.762530 4.077228 4.388112 3.597343 5.026534 3.849157 4.637255 3.926613 6.078980 5.762844 2.912324 2.896491 6.763203 2.061228 5.430105 5.288585 3.465477 3.260173 3.389232 2.684100 0.980075 0.000000 3.791814 2.949191 5.078414 3.873668 3.995869 3.380450 4.863964 4.221572 5.422743 5.127599 6.164951 6.056069 3.079143 3.489088 6.740266 2.156549 6.070086 5.834627 3.907458 3.328378 4.455078 3.910920 0.962216 1.537882 0.000000 4.883575 4.881465 6.192614 4.083797 4.966786 4.291997 5.318119 3.020643 3.798751 3.142196 6.023056 5.437463 3.725915 3.222376 6.680263 3.232933 4.603247 4.419668 2.654527 2.987861 2.684330 1.708269 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2.833348 1.881676 3.139894 0.000000 6.174521 6.200169 7.444424 5.241756 6.230504 5.490162 6.542568 3.747982 4.388064 3.714131 7.100496 6.423239 4.720612 4.172750 7.871698 4.213429 5.119647 4.985258 3.209120 3.590904 3.385369 2.404677 3.542087 2.568990 3.843369 0.964981 0.000000 4.724278 4.743690 5.967723 3.762007 4.989093 4.388110 5.380676 2.211338 3.666483 3.816571 6.105471 5.464831 3.955098 3.548807 6.801737 3.459614 4.232236 3.854036 1.742285 2.173003 3.126343 2.259120 2.992176 2.173914 2.987258 0.988759 1.564270 0.000000 3.834668 2.801438 4.939440 3.768756 4.535036 4.216142 5.430776 3.035803 5.826952 6.432318 6.802414 6.585095 4.315416 4.726352 7.332873 3.575136 6.095581 5.325703 2.803463 1.848451 5.574816 5.054721 2.803358 3.131575 1.835379 4.140758 4.780149 3.550106 0.000000 4.536834 3.355541 5.504408 4.561623 5.318121 5.062991 6.248408 3.833034 6.778214 7.375534 7.661622 7.479846 5.188085 5.654125 8.148301 4.423021 7.014732 6.213914 3.524634 2.550727 6.529828 5.983506 3.505871 3.899462 2.534717 4.956826 5.508059 4.363542 0.965333 0.000000 3.002818 1.857216 4.042486 3.180935 3.792813 3.640423 4.720571 2.966167 5.573093 6.431197 6.151705 6.022864 4.031583 4.529849 6.616232 3.458955 5.735932 4.924046 3.045886 2.219957 5.528638 5.163534 3.173014 3.577537 2.291258 4.553801 5.302800 3.938754 0.971546 1.549396 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4202,-1.4116,-.0575;.4966,-2.3809,.3785;2.6221,-2.0003,-.4408;.867,-.7022,-1.1616;1.681,-.4871,1.0772;.8389,.0158,1.4622;2.3848,.2236,.8748;-.9211,-.4508,-1.8667;.7739,2.4654,-.8791;-.711,3.7997,.5042;3.3041,1.4331,.5169;2.7735,1.7977,-.2329;-.2388,.8058,2.0196;-.2991,1.6165,1.4656;4.1356,1.1317,.1283;-1.1221,.3746,1.9121;1.5147,2.1318,-1.43;1.2934,1.2002,-1.5782;-1.8807,-.4958,-1.997;-2.1517,-1.2194,-1.3971;-.5739,2.8843,.2302;-1.4398,2.5647,-.116;-2.7703,-.1552,1.5838;-2.96,.5068,.8909;-2.6774,-.9957,1.0931;-2.8468,1.6372,-.6091;-3.591,2.0532,-1.0611;-2.5312,.9112,-1.2016;-2.2794,-2.4184,.0039;-2.7134,-3.2807,-.0036;-1.3338,-2.5912,.1448; 0.5301199 0.4207059 0.3193328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 -1.47731350e+00 2.30991913e+00 -1.75911933e+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 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001795300 0.000787867 -0.007895903 -0.007350229 0.006180953 0.004508857 0.009912270 0.000367314 0.001897438 -0.003909710 -0.007994500 0.002508092 0.000658782 0.000076276 -0.001271298 0.003622408 0.000008686 0.002275376 -0.001711460 0.002868518 0.002472681 0.003471281 -0.001458927 -0.000921095 -0.002609257 0.001235110 -0.000718214 -0.001197814 -0.001252888 -0.002068511 0.000952889 -0.001167073 -0.002486910 -0.000093760 -0.000387621 -0.000318546 -0.002004956 0.001348615 -0.001866557 -0.000245052 -0.001487638 -0.000224134 0.002749195 -0.000280901 0.000327914 -0.000160173 0.000057402 -0.000637758 0.000899681 -0.001925304 -0.001511731 0.000751225 -0.000564081 0.003336521 -0.001362988 -0.001397478 0.001106083 0.000162943 0.001677417 0.000834817 0.001938003 0.000205823 -0.000676421 -0.001061899 0.000678704 0.000884633 -0.001822335 0.001972662 -0.001740792 -0.000391404 -0.002960082 0.000446699 0.001821479 0.001652359 0.003551739 0.000074931 0.001068257 -0.000754656 -0.002428088 -0.001179506 0.000172505 -0.000425729 -0.000034851 0.000393440 -0.003271447 -0.000328944 0.000265916 0.001445111 0.000460950 0.003248227 0.003381404 0.001772881 -0.005138410 0.009912270 0.002560393 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04347686441 -1013.04348194343 -0.000005079026 -1013.04348190966 0.000000033774 -1013.04348201678 -0.000000107124 -1013.04348201766 -0.000000000882 -1013.04348201780 -0.000000000139 -1013.04348201784 -0.000000000037 -1013.04348202 7 1.009743513002e+03 -4.589260631509e+03 1.472087634868e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49314.500S Fri Sep 30 00:53:44 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.941633 -0.432428 -0.422161 -0.401679 -0.961407 0.604491 0.570996 0.308298 0.391761 0.338792 -0.770692 0.446716 -0.806916 0.398657 0.324807 0.421852 -0.658591 0.292044 -0.698609 0.408411 -0.764839 0.445225 -0.680320 0.392989 0.312490 -0.794065 0.341083 0.452499 -0.674117 0.323753 0.349326 -0.00000 -24.65914 -24.65861 -24.65107 -19.16363 -19.13925 -19.13560 -19.13295 -19.13058 -19.12767 -19.12417 -19.12205 -19.11710 -6.87527 -1.21359 -1.17125 -1.16756 -1.06456 -1.03247 -1.02756 -1.02538 -1.01893 -1.01270 -1.00767 -1.00459 -0.99731 -0.60026 -0.57953 -0.55311 -0.55100 -0.54846 -0.54019 -0.53810 -0.53166 -0.52992 -0.52511 -0.52348 -0.51338 -0.50430 -0.44711 -0.44268 -0.43182 -0.42940 -0.42812 -0.41499 -0.41142 -0.40746 -0.40035 -0.39864 -0.39526 -0.38556 -0.38110 -0.37436 -0.37273 -0.33752 -0.33560 -0.33391 -0.33045 -0.32783 -0.32426 -0.32137 -0.31835 -0.00477 0.01778 0.02358 0.03447 0.05291 0.06264 0.07481 0.08112 0.09513 0.09816 0.10991 0.11890 0.12061 0.12549 0.12928 0.13532 0.14716 0.15171 0.16184 0.16620 0.17009 0.17584 0.17733 0.17891 0.19108 0.19162 0.19997 0.20547 0.20891 0.21404 0.22025 0.22436 0.23040 0.23436 0.23960 0.24131 0.24486 0.25243 0.25790 0.26101 0.26421 0.26748 0.27139 0.27390 0.27927 0.28241 0.28543 0.28825 0.29413 0.29945 0.30296 0.30586 0.30750 0.32052 0.32807 0.33641 0.34244 0.34782 0.36193 0.36391 0.37934 0.38893 0.41384 0.42685 0.42862 0.44752 0.45330 0.47118 0.48019 0.48439 0.49487 0.50680 0.51987 0.52539 0.53149 0.53369 0.54523 0.55521 0.56585 0.57159 0.58264 0.58285 0.59221 0.59936 0.60861 0.61708 0.62423 0.63395 0.64549 0.66399 0.67692 0.68037 0.68341 0.70284 0.71756 0.78594 0.92681 0.93447 0.94572 0.96667 0.96913 0.98860 0.99286 0.99810 1.01009 1.01223 1.02298 1.03486 1.04700 1.05531 1.05845 1.06458 1.07226 1.07787 1.07990 1.09057 1.09981 1.10343 1.10908 1.11052 1.11712 1.12613 1.13670 1.17143 1.18688 1.24192 1.24617 1.26151 1.27586 1.27781 1.28837 1.29971 1.30511 1.31019 1.31834 1.32801 1.34013 1.34886 1.35567 1.36537 1.37741 1.38079 1.38413 1.39175 1.40395 1.41493 1.42231 1.43355 1.44806 1.45042 1.46552 1.47155 1.48001 1.48740 1.49960 1.51118 1.52654 1.54542 1.55739 1.56481 1.58211 1.58562 1.60139 1.61295 1.61675 1.62855 1.64343 1.66289 1.67216 1.67812 1.70596 1.72386 1.73702 1.74551 1.74888 1.78682 1.80104 1.82126 1.84301 1.86230 1.88368 1.99672 2.00997 2.02419 2.04086 2.04311 2.05442 2.07727 2.12049 2.15237 2.18665 2.22276 2.23989 2.24391 2.26253 2.29823 2.31098 2.33207 2.34626 2.36186 2.37044 2.38695 2.40777 2.42123 2.44689 2.46490 2.53391 2.54938 2.58974 2.65738 2.67570 2.69212 2.69827 2.70806 2.71812 2.72785 2.73987 2.77164 2.80533 2.82686 2.83962 2.85337 2.87593 2.92394 3.06650 3.08642 3.09051 3.09556 3.10696 3.10841 3.11996 3.13354 3.13693 3.14885 3.15288 3.16794 3.16959 3.17652 3.18231 3.21199 3.23554 3.29410 3.31006 3.31446 3.32109 3.33526 3.34286 3.35757 3.36444 3.37627 3.45541 3.62081 3.67510 3.68118 3.71057 3.71916 3.71988 3.72380 3.74867 3.78035 3.79726 3.80287 3.80806 3.81956 3.82663 3.83498 3.87832 3.89131 3.90966 3.91880 3.92504 3.93065 3.93775 3.94291 3.94530 3.95275 3.96078 3.97545 4.08090 4.23263 4.24723 4.38939 4.65026 4.66535 4.99536 5.00327 5.00719 5.01854 5.03347 5.03952 5.05647 5.07535 5.09792 5.35067 5.37619 5.41631 5.43027 5.44214 5.45154 5.48777 5.50482 5.56262 5.64556 5.64767 5.65215 5.66754 5.67676 5.68093 5.73523 5.74796 5.79845 6.31599 6.33331 6.36333 6.40656 6.41885 6.47042 6.51223 6.64873 6.67159 14.56303 49.87316 49.90683 49.91260 49.91485 49.92487 49.93349 49.94500 49.94957 49.97931 66.82695 66.83367 66.84848 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.036131 -0.442120 -0.416354 -0.465056 -0.907081 0.601654 0.556709 0.325042 0.388085 0.348813 -0.733820 0.392910 -0.813515 0.397354 0.327594 0.423847 -0.651144 0.287334 -0.680237 0.360175 -0.766289 0.426629 -0.735317 0.355908 0.387783 -0.768836 0.353312 0.414741 -0.713764 0.369267 0.340245 -0.00000 -1.95700336e+00 1.41816840e+00 -6.37593583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9742 3.6046 -1.6206 6.3531 -72.9637 -66.8256 -103.3152 2.7501 6.9324 -0.4370 8.0711 14.2093 -22.2804 2.7501 6.9324 -0.4370 0.6605 19.4020 -10.7452 -101.3201 22.2611 -37.1575 12.8835 -8.2557 13.2810 7.9665 -1706.0533 -1096.9298 -856.6278 9.9567 102.8118 29.5680 61.9714 9.7687 -9.2725 -498.6730 -555.8591 -399.6295 -58.3311 25.4799 -50.0766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.043482 1.346E-9 1.521E-5 2.9681282,-6.4719939,3.5038657,6.7275973,-4.8162546,11.9126209 C01 [X(B1F3H18O9)] -2.1882398 -1.2042646 0.0945652 -0.000002378 0.000048329 0.000026780 0.000016059 -0.000030445 -0.000011837 -0.000011573 -0.000003375 0.000020180 -0.000013870 -0.000023379 0.000015649 -0.000017772 0.000016338 -0.000007388 0.000014198 -0.000000733 0.000002099 0.000019647 -0.000013380 0.000014421 -0.000010996 -0.000000656 -0.000005096 0.000008870 0.000001095 0.000003140 0.000016630 0.000023608 -0.000009337 0.000009074 0.000011859 0.000007810 0.000020484 0.000015218 0.000006304 0.000005542 -0.000004133 0.000019490 0.000007477 0.000014739 -0.000007705 0.000008519 -0.000005717 0.000017239 0.000001859 0.000001567 -0.000017960 -0.000010031 -0.000002797 0.000018657 -0.000000294 -0.000003856 -0.000009904 -0.000009559 -0.000007089 0.000003975 -0.000017465 0.000014584 -0.000000459 -0.000002174 -0.000021043 -0.000002191 0.000013487 -0.000002537 -0.000006141 0.000016545 -0.000010589 0.000028525 0.000006734 0.000000916 -0.000018263 -0.000024703 0.000001803 -0.000038138 -0.000014892 0.000031052 -0.000001647 0.000008245 -0.000013612 -0.000025571 -0.000004844 -0.000009034 -0.000019394 -0.000007528 -0.000035234 -0.000009157 -0.000005650 -0.000002617 -0.000009198 -0.000019643 0.000009117 0.000015118 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8734,.642,.5297;1.2794,1.6538,1.3082;3.2505,.5988,.7289;1.304,-.6146,.8833;1.6065,.9505,-.8999;.591,1.0174,-1.1731;2.0469,.2989,-1.5501;-.3163,-1.1746,1.7881;.0832,-2.3163,-1.5117;-1.9793,-1.9162,-2.7303;2.5413,-.7976,-2.5448;2.0517,-1.5666,-2.1632;-.7696,1.0647,-1.6656;-1.0106,.1387,-1.894;3.4784,-.9893,-2.4095;-1.4199,1.3166,-.9646;.9748,-2.6088,-1.2234;1.115,-2.1389,-.3878;-1.1657,-1.1698,2.2553;-1.2685,-.233,2.5179;-1.4924,-1.5853,-1.9653;-2.1247,-1.5909,-1.209;-2.706,1.5186,.223;-2.9922,.5845,.2313;-2.2492,1.6368,1.0793;-3.0237,-1.2965,.2701;-3.7784,-1.8443,.5183;-2.3835,-1.3469,1.0219;-1.2102,1.613,2.5921;-1.314,2.1692,3.3742;-.3007,1.7506,2.2794; Gaussian 16 GINC-CIBELES2-089 LAMSABHI Optimization 9Agua-BF3 CONF76 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8734,.642,.5297;1.2794,1.6538,1.3082;3.2505,.5988,.7289;1.304,-.6146,.8833;1.6065,.9505,-.8999;.591,1.0174,-1.1731;2.0469,.2989,-1.5501;-.3163,-1.1746,1.7881;.0832,-2.3163,-1.5117;-1.9793,-1.9162,-2.7303;2.5413,-.7976,-2.5448;2.0517,-1.5666,-2.1632;-.7696,1.0647,-1.6656;-1.0106,.1387,-1.894;3.4784,-.9893,-2.4095;-1.4199,1.3166,-.9646;.9748,-2.6088,-1.2234;1.115,-2.1389,-.3878;-1.1657,-1.1698,2.2553;-1.2685,-.233,2.5179;-1.4924,-1.5853,-1.9653;-2.1247,-1.5909,-1.209;-2.706,1.5186,.223;-2.9922,.5845,.2313;-2.2492,1.6368,1.0793;-3.0237,-1.2965,.2701;-3.7784,-1.8443,.5183;-2.3835,-1.3469,1.0219;-1.2102,1.613,2.5921;-1.314,2.1692,3.3742;-.3007,1.7506,2.2794; Optimization 9Agua-BF3 CONF76 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF76/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 14 16 17 19 19 20 21 22 23 23 24 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 21 12 15 17 14 16 21 23 18 20 28 29 22 26 24 25 26 27 28 30 31 1.408 1.3922 1.4242 1.4867 1.0537 1.0205 1.4478 1.5608 0.9694 0.9817 1.7951 0.9653 0.9883 0.966 1.7689 0.9837 0.9888 1.7915 1.7621 0.9689 0.9783 1.7423 1.8485 0.9858 1.7558 0.977 0.9777 1.8817 0.965 0.9888 0.9653 0.9715 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 20 9 9 9 10 10 14 16 16 24 22 22 22 24 24 27 20 20 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 20 28 28 10 14 22 14 22 22 24 25 25 24 27 28 27 28 28 30 31 31 111.1296 109.1535 107.8691 109.4248 108.7639 110.4896 115.8194 113.749 106.9317 98.2587 110.9464 105.7868 106.1696 112.6542 104.0851 102.792 103.8961 94.8417 103.0693 105.7096 102.354 120.221 98.3807 111.521 119.8095 106.4084 98.4791 96.3139 105.256 104.1858 98.1419 121.4573 107.4829 125.8683 93.1975 106.3789 127.1982 99.0916 106.2492 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 17 11 13 13 19 21 23 19 5 5 17 11 13 13 19 21 23 19 6 7 9 12 14 16 20 22 24 28 6 7 9 12 14 16 20 22 24 28 13 11 21 17 21 23 29 26 26 26 13 11 21 17 21 23 29 26 26 26 8 8 1 1 4 1 1 1 1 1 8 8 1 1 4 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.9238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.5609 173.1398 166.3363 172.3029 183.2856 166.0894 167.729 163.9151 172.0836 184.2391 174.1069 179.0954 173.3951 171.8529 189.3481 173.1679 175.2022 180.3472 186.7136 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 16 16 16 6 6 14 14 12 12 12 18 18 18 8 8 8 20 20 20 8 8 28 28 9 9 9 10 10 10 14 14 14 16 16 16 25 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 21 21 23 23 23 23 21 21 21 21 21 21 26 26 26 26 26 26 29 29 29 29 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 9 10 22 9 10 22 24 25 24 25 10 14 22 10 14 22 22 24 27 22 24 27 30 31 30 31 24 27 28 24 27 28 24 27 28 22 27 28 22 27 28 -58.9067 176.5977 -179.5395 55.9648 60.3343 -64.1614 57.6998 -52.3162 -68.7558 -178.7718 -86.487 27.2653 40.9437 154.696 71.8935 -32.3797 -176.1725 79.5542 -3.2444 -137.2337 109.3279 -119.4553 106.5554 -6.883 -104.0028 1.8666 8.4549 114.3243 89.3574 -41.818 -143.3822 -173.6773 55.1472 -46.4169 8.3078 -89.46 142.6067 114.5809 16.8131 -111.1203 -126.1429 -8.8924 127.0308 -115.7188 113.2358 -104.901 18.7126 -109.381 32.4822 156.0958 14.0219 155.885 -80.5013 -15.5764 -156.6249 91.9358 -120.8371 98.1144 -13.3248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00087 0.00131 0.00168 0.00181 0.00207 0.00251 0.00293 0.00335 0.00401 0.00444 0.00498 0.00547 0.00573 0.00688 0.00707 0.00727 0.00823 0.00893 0.00946 0.00968 0.01072 0.01073 0.01092 0.01105 0.01225 0.01314 0.01348 0.01392 0.01441 0.01498 0.01594 0.01666 0.01755 0.01808 0.01839 0.01953 0.02071 0.02279 0.02424 0.02464 0.02533 0.02841 0.03273 0.03767 0.04141 0.04384 0.04712 0.04976 0.05685 0.05840 0.06368 0.06517 0.07221 0.07576 0.08549 0.09028 0.09431 0.10640 0.14731 0.15527 0.18906 0.19760 0.22552 0.28614 0.29053 0.30508 0.34556 0.36917 0.39368 0.39704 0.41665 0.43430 0.44369 0.44718 0.45287 0.45969 0.47741 0.49055 0.49562 0.50585 0.50965 0.52379 0.52690 0.52713 0.52761 0.97095 1.79193 Angle between quadratic step and forces= 73.06 degrees. 1 2 3 0.00088756 0.00000343 0.00000000 0.00000206 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.66077 2.63084 2.69138 2.80940 1.99128 1.92841 2.73587 2.94953 1.83197 1.85510 3.39229 1.82413 1.86756 1.82542 3.34279 1.85893 1.86864 3.38537 3.32988 1.83089 1.84869 3.29244 3.49307 1.86280 3.31800 1.84621 1.84754 3.55585 1.82355 1.86848 1.82422 1.83596 1.93958 1.90509 1.88267 1.90982 1.89829 1.92841 2.02143 1.98529 1.86631 1.71494 1.93638 1.84633 1.85301 1.96619 1.81663 1.79406 1.81333 1.65530 1.79890 1.84498 1.78641 2.09825 1.71707 1.94641 2.09107 1.85718 1.71878 1.68099 1.83706 1.81839 1.71290 2.11983 1.87593 2.19682 1.62660 1.85666 2.22003 1.72947 1.85440 3.19262 3.04666 3.02186 2.90312 3.00725 3.19894 2.89881 2.92742 2.86086 3.00343 3.21558 3.03874 3.12580 3.02631 2.99940 3.30475 3.02235 3.05786 3.14765 3.25877 -1.02812 3.08221 -3.13356 0.97677 1.05303 -1.11983 1.00705 -0.91309 -1.20001 -3.12016 -1.50948 0.47587 0.71460 2.69995 1.25478 -0.56513 -3.07479 1.38848 -0.05663 -2.39518 1.90813 -2.08489 1.85974 -0.12013 -1.81519 0.03258 0.14757 1.99534 1.55958 -0.72986 -2.50249 -3.03124 0.96250 -0.81013 0.14500 -1.56137 2.48896 1.99981 0.29344 -1.93941 -2.20161 -0.15520 2.21711 -2.01967 1.97634 -1.83087 0.32660 -1.90906 0.56692 2.72439 0.24473 2.72071 -1.40501 -0.27186 -2.73362 1.60458 -2.10901 1.71242 -0.23256 -0.00004 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 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-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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00038 0.00018 0.00022 -0.00038 0.00054 -0.00045 -0.00031 -0.00054 -0.00040 -0.00046 -0.00032 0.00007 0.00013 0.00033 0.00039 0.00022 0.00020 -0.00005 -0.00007 0.00035 0.00051 0.00051 0.00066 -0.00001 -0.00127 -0.00000 -0.00038 -0.00164 -0.00037 -0.00033 -0.00026 -0.00047 -0.00040 -0.00225 0.00005 0.00039 -0.00292 -0.00062 -0.00028 -0.00013 0.00017 -0.00449 -0.00045 -0.00015 -0.00481 -0.00120 -0.00005 -0.00053 0.00062 0.00032 0.00273 -0.00035 0.00367 0.00607 0.00300 0.00013 0.00253 -0.00054 0.00034 0.00185 0.00002 0.00025 0.00175 -0.00008 -0.00020 -0.00002 0.00014 0.00008 -0.00004 0.00002 0.00001 -0.00003 -0.00001 -0.00004 -0.00012 -0.00002 -0.00008 0.00001 0.00115 0.00002 -0.00004 -0.00007 0.00013 -0.00002 0.00007 0.00025 -0.00133 0.00006 -0.00043 -0.00005 -0.00008 -0.00037 0.00000 -0.00001 -0.00000 -0.00002 0.00004 -0.00000 0.00005 -0.00004 0.00001 -0.00006 -0.00021 -0.00016 0.00013 -0.00001 0.00020 -0.00013 -0.00006 0.00034 -0.00007 -0.00003 -0.00004 -0.00054 -0.00007 -0.00061 -0.00015 0.00252 0.00010 0.00003 -0.00303 0.00011 -0.00026 0.00024 0.00004 0.00003 -0.00040 -0.00329 -0.00038 0.00397 0.00071 -0.00004 0.00020 0.00125 -0.00016 -0.00030 0.00012 -0.00063 -0.00015 0.00022 -0.00024 -0.00009 0.00079 -0.00014 0.00001 -0.00017 -0.00018 0.00042 0.00025 0.00000 0.00038 0.00018 0.00022 -0.00038 0.00054 -0.00045 -0.00031 -0.00054 -0.00040 -0.00046 -0.00032 0.00007 0.00013 0.00033 0.00039 0.00022 0.00020 -0.00005 -0.00007 0.00035 0.00051 0.00051 0.00066 -0.00001 -0.00127 -0.00001 -0.00038 -0.00164 -0.00037 -0.00033 -0.00026 -0.00047 -0.00040 -0.00225 0.00005 0.00039 -0.00292 -0.00062 -0.00028 -0.00013 0.00017 -0.00449 -0.00045 -0.00015 -0.00481 -0.00120 -0.00005 -0.00053 0.00062 0.00032 0.00273 -0.00034 0.00367 0.00607 0.00300 0.00013 0.00253 -0.00054 0.00034 0.00185 0.00001 0.00025 0.00175 -0.00008 2.66058 2.63081 2.69152 2.80948 1.99124 1.92843 2.73588 2.94950 1.83196 1.85506 3.39217 1.82411 1.86748 1.82542 3.34394 1.85895 1.86861 3.38530 3.33001 1.83087 1.84876 3.29269 3.49173 1.86286 3.31758 1.84616 1.84747 3.55548 1.82355 1.86847 1.82422 1.83594 1.93962 1.90508 1.88272 1.90978 1.89830 1.92835 2.02122 1.98514 1.86644 1.71493 1.93658 1.84620 1.85295 1.96652 1.81655 1.79403 1.81329 1.65476 1.79883 1.84437 1.78626 2.10077 1.71717 1.94643 2.08804 1.85729 1.71852 1.68123 1.83711 1.81842 1.71249 2.11654 1.87556 2.20079 1.62731 1.85662 2.22023 1.73072 1.85424 3.19232 3.04678 3.02123 2.90297 3.00747 3.19869 2.89871 2.92821 2.86071 3.00344 3.21541 3.03856 3.12622 3.02656 2.99940 3.30512 3.02253 3.05807 3.14728 3.25931 -1.02857 3.08190 -3.13409 0.97637 1.05257 -1.12015 1.00712 -0.91296 -1.19969 -3.11976 -1.50926 0.47607 0.71455 2.69989 1.25513 -0.56463 -3.07429 1.38915 -0.05664 -2.39645 1.90813 -2.08527 1.85811 -0.12050 -1.81552 0.03232 0.14710 1.99494 1.55733 -0.72981 -2.50210 -3.03416 0.96188 -0.81041 0.14486 -1.56120 2.48446 1.99937 0.29330 -1.94422 -2.20281 -0.15525 2.21657 -2.01905 1.97666 -1.82814 0.32625 -1.90539 0.57299 2.72739 0.24486 2.72324 -1.40555 -0.27152 -2.73177 1.60460 -2.10876 1.71417 -0.23264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.005403 0.000887 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.930641e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1094.4082582049 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0342359422 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.408021 0.000000 1.392179 2.309528 0.000000 1.424214 2.307987 2.298992 0.000000 1.486672 2.340369 2.340914 2.391835 0.000000 2.164522 2.652533 3.296443 2.720435 1.053741 0.000000 2.115071 3.254969 2.594806 2.703284 1.020472 1.666752 0.000000 3.111004 3.282700 4.121784 1.938455 3.929198 3.794354 4.347356 0.000000 4.015451 5.014407 4.852910 3.181510 3.656051 3.389112 3.270568 3.514551 0.000000 5.658205 6.298682 6.755965 5.052900 4.942295 4.199689 4.744417 4.871510 2.428707 0.000000 3.459961 4.737880 3.629117 3.649142 2.575968 2.996628 1.560825 5.204087 3.068595 4.660681 0.000000 3.487388 4.797751 3.806712 3.278210 2.851357 3.129128 1.963670 4.623269 2.204943 4.085711 0.988270 0.000000 3.461725 3.659121 4.702427 3.690075 2.499040 1.447760 2.921032 4.141020 3.490222 3.388594 3.899177 3.889910 0.000000 3.800660 4.218256 5.024839 3.692954 2.914856 1.963898 3.080918 3.970477 2.714629 2.420828 3.730489 3.515464 0.983706 0.000000 3.725102 5.063897 3.524792 3.963694 3.089656 3.727310 2.108854 5.661635 3.754241 5.545114 0.965968 1.558592 4.776806 4.657163 0.000000 3.678806 3.544762 5.019597 3.816249 3.049123 2.043682 3.660216 3.873166 3.969458 3.725874 4.760109 4.669289 0.988843 1.555295 5.603437 0.000000 3.801145 4.967033 4.390848 2.919463 3.629360 3.646811 3.116163 3.576795 0.981679 3.387750 2.735026 1.768927 4.090565 3.455426 3.208934 4.605486 0.000000 3.024983 4.157868 3.647315 1.993690 3.169890 3.294481 2.856925 2.777268 1.535981 3.887301 2.913091 2.087369 3.930289 3.460328 3.315779 4.324214 0.968865 0.000000 3.936560 3.853322 4.996112 2.879258 4.704902 4.429909 5.192202 0.969437 4.130935 5.106371 6.076340 5.480245 4.530256 4.353472 6.584893 4.076081 4.330619 3.623105 0.000000 3.819682 3.393387 4.930919 3.071684 4.620343 4.317983 5.274780 1.525048 4.733365 5.557135 6.361177 5.891985 4.408470 4.435018 6.883620 3.814696 4.967319 4.213844 0.978287 0.000000 4.744948 5.374971 5.875798 4.108077 4.143491 3.426693 4.031005 3.954754 1.795122 0.965287 4.150605 3.549728 2.763067 1.791459 5.026063 3.070499 2.772181 3.097301 4.253554 4.688042 0.000000 4.898369 5.334091 6.119167 4.133630 4.525058 3.765589 4.592349 3.525175 2.343600 1.562394 4.917889 4.284136 3.016079 2.168364 5.761739 3.001723 3.262404 3.386776 3.619225 4.057976 0.985754 0.000000 4.672536 4.132664 6.048284 4.589763 4.492275 3.615244 5.217355 3.925948 5.049185 4.587768 6.368625 6.152073 2.742658 3.043001 7.173946 1.762096 5.716206 5.324416 3.705367 3.225042 3.986875 3.472371 0.000000 4.875032 4.533146 6.262541 4.507758 4.749849 3.872819 5.352275 3.560681 4.572759 4.006284 6.343232 5.983478 2.961153 2.939741 7.163708 2.106680 5.296232 4.966759 3.241925 2.977927 3.432514 2.749435 0.976970 0.000000 4.276320 3.536016 5.607754 4.210944 4.387945 3.677411 5.211488 3.484563 5.270639 5.216267 6.481449 6.266854 3.170295 3.552274 7.202285 2.228781 5.807001 5.265497 3.230119 2.554896 4.497095 3.958526 0.977678 1.542233 0.000000 5.273238 5.319658 6.570343 4.423803 5.277967 4.528074 5.618678 3.106358 3.723929 3.236858 6.256421 5.635126 3.795157 3.285698 7.039339 3.305346 4.465543 4.274501 2.721984 3.043748 2.724953 1.755811 2.833348 1.881676 3.139894 0.000000 6.174521 6.200169 7.444424 5.241756 6.230504 5.490162 6.542568 3.747982 4.388064 3.714131 7.100496 6.423239 4.720612 4.172750 7.871698 4.213429 5.119647 4.985258 3.209120 3.590904 3.385369 2.404677 3.542087 2.568990 3.843369 0.964981 0.000000 4.724278 4.743690 5.967723 3.762007 4.989093 4.388110 5.380676 2.211338 3.666483 3.816571 6.105471 5.464831 3.955098 3.548807 6.801737 3.459614 4.232236 3.854036 1.742285 2.173003 3.126343 2.259120 2.992176 2.173914 2.987258 0.988759 1.564270 0.000000 3.834668 2.801438 4.939440 3.768756 4.535036 4.216142 5.430776 3.035803 5.826952 6.432318 6.802414 6.585095 4.315416 4.726352 7.332873 3.575136 6.095581 5.325703 2.803463 1.848451 5.574816 5.054721 2.803358 3.131575 1.835379 4.140758 4.780149 3.550106 0.000000 4.536834 3.355541 5.504408 4.561623 5.318121 5.062991 6.248408 3.833034 6.778214 7.375534 7.661622 7.479846 5.188085 5.654125 8.148301 4.423021 7.014732 6.213914 3.524634 2.550727 6.529828 5.983506 3.505871 3.899462 2.534717 4.956826 5.508059 4.363542 0.965333 0.000000 3.002818 1.857216 4.042486 3.180935 3.792813 3.640423 4.720571 2.966167 5.573093 6.431197 6.151705 6.022864 4.031583 4.529849 6.616232 3.458955 5.735932 4.924046 3.045886 2.219957 5.528638 5.163534 3.173014 3.577537 2.291258 4.553801 5.302800 3.938754 0.971546 1.549396 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4202,-1.4116,-.0575;.4966,-2.3809,.3785;2.6221,-2.0003,-.4408;.867,-.7022,-1.1616;1.681,-.4871,1.0772;.8389,.0158,1.4622;2.3848,.2236,.8748;-.9211,-.4508,-1.8667;.7739,2.4654,-.8791;-.711,3.7997,.5042;3.3041,1.4331,.5169;2.7735,1.7977,-.2329;-.2388,.8058,2.0196;-.2991,1.6165,1.4656;4.1356,1.1317,.1283;-1.1221,.3746,1.9121;1.5147,2.1318,-1.43;1.2934,1.2002,-1.5782;-1.8807,-.4958,-1.997;-2.1517,-1.2194,-1.3971;-.5739,2.8843,.2302;-1.4398,2.5647,-.116;-2.7703,-.1552,1.5838;-2.96,.5068,.8909;-2.6774,-.9957,1.0931;-2.8468,1.6372,-.6091;-3.591,2.0532,-1.0611;-2.5312,.9112,-1.2016;-2.2794,-2.4184,.0039;-2.7134,-3.2807,-.0036;-1.3338,-2.5912,.1448; 0.5301199 0.4207059 0.3193328 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04348201787 -1013.04348202 1 1.009743519948e+03 -4.589260627640e+03 1.472087624053e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.46D+01 1.38D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.10D+00 1.70D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.73D-02 1.59D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.02D-04 9.46D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.68D-07 2.93D-05. 64 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.10D-10 1.05D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.01D-13 3.85D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.43D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 538 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.095 0.122 118.675 -0.983 -0.614 109.662 113.801 -0.253 112.053 -0.808 -0.841 102.040 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10896.200S Fri Sep 30 01:17:10 2022 -24.65914 -24.65861 -24.65107 -19.16363 -19.13925 -19.13560 -19.13295 -19.13058 -19.12767 -19.12417 -19.12205 -19.11710 -6.87527 -1.21359 -1.17125 -1.16756 -1.06456 -1.03247 -1.02756 -1.02538 -1.01893 -1.01270 -1.00767 -1.00459 -0.99731 -0.60026 -0.57953 -0.55311 -0.55100 -0.54846 -0.54019 -0.53810 -0.53166 -0.52992 -0.52511 -0.52348 -0.51338 -0.50430 -0.44711 -0.44268 -0.43182 -0.42940 -0.42812 -0.41499 -0.41142 -0.40746 -0.40035 -0.39864 -0.39526 -0.38556 -0.38110 -0.37436 -0.37273 -0.33752 -0.33560 -0.33391 -0.33045 -0.32783 -0.32426 -0.32137 -0.31835 -0.00477 0.01778 0.02358 0.03447 0.05291 0.06264 0.07481 0.08112 0.09513 0.09816 0.10991 0.11890 0.12061 0.12549 0.12928 0.13532 0.14716 0.15171 0.16184 0.16620 0.17009 0.17584 0.17733 0.17891 0.19108 0.19162 0.19997 0.20547 0.20891 0.21404 0.22025 0.22436 0.23040 0.23436 0.23960 0.24131 0.24486 0.25243 0.25790 0.26101 0.26421 0.26748 0.27139 0.27390 0.27927 0.28241 0.28543 0.28825 0.29413 0.29945 0.30296 0.30586 0.30750 0.32052 0.32807 0.33641 0.34244 0.34782 0.36193 0.36391 0.37934 0.38893 0.41384 0.42685 0.42862 0.44752 0.45330 0.47118 0.48019 0.48439 0.49487 0.50680 0.51987 0.52539 0.53149 0.53369 0.54523 0.55521 0.56585 0.57159 0.58264 0.58285 0.59221 0.59936 0.60861 0.61708 0.62423 0.63395 0.64549 0.66399 0.67692 0.68037 0.68341 0.70284 0.71756 0.78594 0.92681 0.93447 0.94572 0.96667 0.96913 0.98860 0.99286 0.99810 1.01009 1.01223 1.02298 1.03486 1.04700 1.05531 1.05845 1.06458 1.07226 1.07787 1.07990 1.09057 1.09981 1.10343 1.10908 1.11052 1.11712 1.12613 1.13670 1.17143 1.18688 1.24192 1.24617 1.26151 1.27586 1.27781 1.28837 1.29971 1.30511 1.31019 1.31834 1.32801 1.34013 1.34886 1.35567 1.36537 1.37741 1.38079 1.38413 1.39175 1.40395 1.41493 1.42231 1.43355 1.44806 1.45042 1.46552 1.47155 1.48001 1.48740 1.49960 1.51118 1.52654 1.54542 1.55739 1.56481 1.58211 1.58562 1.60139 1.61295 1.61675 1.62855 1.64343 1.66289 1.67216 1.67812 1.70596 1.72386 1.73702 1.74551 1.74888 1.78682 1.80104 1.82126 1.84301 1.86230 1.88368 1.99672 2.00997 2.02419 2.04086 2.04311 2.05442 2.07727 2.12049 2.15237 2.18665 2.22276 2.23989 2.24391 2.26253 2.29823 2.31098 2.33207 2.34626 2.36186 2.37044 2.38695 2.40777 2.42123 2.44689 2.46490 2.53391 2.54938 2.58974 2.65738 2.67570 2.69212 2.69827 2.70806 2.71812 2.72785 2.73987 2.77164 2.80533 2.82686 2.83962 2.85337 2.87593 2.92394 3.06650 3.08642 3.09051 3.09556 3.10696 3.10841 3.11996 3.13354 3.13693 3.14885 3.15288 3.16794 3.16959 3.17652 3.18231 3.21199 3.23554 3.29410 3.31006 3.31446 3.32109 3.33526 3.34286 3.35757 3.36444 3.37627 3.45541 3.62081 3.67510 3.68118 3.71057 3.71916 3.71988 3.72380 3.74867 3.78035 3.79726 3.80287 3.80806 3.81956 3.82663 3.83498 3.87832 3.89131 3.90966 3.91880 3.92504 3.93065 3.93775 3.94291 3.94530 3.95275 3.96078 3.97545 4.08090 4.23263 4.24723 4.38939 4.65026 4.66535 4.99536 5.00327 5.00719 5.01854 5.03347 5.03952 5.05647 5.07535 5.09792 5.35067 5.37619 5.41631 5.43027 5.44214 5.45154 5.48777 5.50482 5.56262 5.64556 5.64767 5.65215 5.66754 5.67676 5.68093 5.73523 5.74796 5.79845 6.31599 6.33331 6.36333 6.40656 6.41885 6.47042 6.51223 6.64873 6.67159 14.56303 49.87316 49.90683 49.91260 49.91485 49.92487 49.93349 49.94500 49.94956 49.97931 66.82695 66.83367 66.84848 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.036131 -0.442119 -0.416354 -0.465056 -0.907081 0.601654 0.556709 0.325042 0.388085 0.348813 -0.733820 0.392910 -0.813515 0.397354 0.327594 0.423847 -0.651144 0.287334 -0.680237 0.360175 -0.766289 0.426629 -0.735317 0.355908 0.387783 -0.768836 0.353312 0.414741 -0.713764 0.369267 0.340245 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.036131 -0.442119 -0.416354 -0.465056 0.251283 -0.013317 0.007686 0.024275 0.004980 0.009153 0.008374 -0.000784 -0.004252 0.00000 -1.95700335e+00 1.41816814e+00 -6.37593757e-01 1.21095282e+02 1.21799231e-01 1.18674968e+02 -9.83196773e-01 -6.13606129e-01 1.09662329e+02 -0.0011 -0.0010 -0.0007 11.2039 16.9894 20.5513 37.1734 45.6670 52.2569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.9285 45.4798 52.0951 56.9325 60.9711 71.3239 78.4815 89.9468 102.2748 108.6909 117.4455 135.1393 155.6453 163.1055 173.2279 181.0148 189.2234 207.6063 216.4166 225.6440 235.4699 244.2091 247.0364 255.9796 269.4047 281.5910 296.9096 347.1982 356.9283 358.5433 378.9411 386.3894 417.0218 427.0194 451.9119 471.1999 485.0705 496.4938 506.8104 510.4148 530.7769 533.7048 546.4733 588.6998 646.2400 682.9849 687.2320 720.6327 740.8449 763.4366 772.0889 824.3879 846.4896 863.7995 933.1010 978.6338 1031.0492 1101.0038 1205.6675 1315.7423 1589.3977 1598.2363 1616.0664 1621.9177 1648.0753 1650.7199 1657.0495 1683.1638 1754.6554 2135.6798 2746.5468 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scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF76 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1094.4082582049 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0342359422 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.408021 0.000000 1.392179 2.309528 0.000000 1.424214 2.307987 2.298992 0.000000 1.486672 2.340369 2.340914 2.391835 0.000000 2.164522 2.652533 3.296443 2.720435 1.053741 0.000000 2.115071 3.254969 2.594806 2.703284 1.020472 1.666752 0.000000 3.111004 3.282700 4.121784 1.938455 3.929198 3.794354 4.347356 0.000000 4.015451 5.014407 4.852910 3.181510 3.656051 3.389112 3.270568 3.514551 0.000000 5.658205 6.298682 6.755965 5.052900 4.942295 4.199689 4.744417 4.871510 2.428707 0.000000 3.459961 4.737880 3.629117 3.649142 2.575968 2.996628 1.560825 5.204087 3.068595 4.660681 0.000000 3.487388 4.797751 3.806712 3.278210 2.851357 3.129128 1.963670 4.623269 2.204943 4.085711 0.988270 0.000000 3.461725 3.659121 4.702427 3.690075 2.499040 1.447760 2.921032 4.141020 3.490222 3.388594 3.899177 3.889910 0.000000 3.800660 4.218256 5.024839 3.692954 2.914856 1.963898 3.080918 3.970477 2.714629 2.420828 3.730489 3.515464 0.983706 0.000000 3.725102 5.063897 3.524792 3.963694 3.089656 3.727310 2.108854 5.661635 3.754241 5.545114 0.965968 1.558592 4.776806 4.657163 0.000000 3.678806 3.544762 5.019597 3.816249 3.049123 2.043682 3.660216 3.873166 3.969458 3.725874 4.760109 4.669289 0.988843 1.555295 5.603437 0.000000 3.801145 4.967033 4.390848 2.919463 3.629360 3.646811 3.116163 3.576795 0.981679 3.387750 2.735026 1.768927 4.090565 3.455426 3.208934 4.605486 0.000000 3.024983 4.157868 3.647315 1.993690 3.169890 3.294481 2.856925 2.777268 1.535981 3.887301 2.913091 2.087369 3.930289 3.460328 3.315779 4.324214 0.968865 0.000000 3.936560 3.853322 4.996112 2.879258 4.704902 4.429909 5.192202 0.969437 4.130935 5.106371 6.076340 5.480245 4.530256 4.353472 6.584893 4.076081 4.330619 3.623105 0.000000 3.819682 3.393387 4.930919 3.071684 4.620343 4.317983 5.274780 1.525048 4.733365 5.557135 6.361177 5.891985 4.408470 4.435018 6.883620 3.814696 4.967319 4.213844 0.978287 0.000000 4.744948 5.374971 5.875798 4.108077 4.143491 3.426693 4.031005 3.954754 1.795122 0.965287 4.150605 3.549728 2.763067 1.791459 5.026063 3.070499 2.772181 3.097301 4.253554 4.688042 0.000000 4.898369 5.334091 6.119167 4.133630 4.525058 3.765589 4.592349 3.525175 2.343600 1.562394 4.917889 4.284136 3.016079 2.168364 5.761739 3.001723 3.262404 3.386776 3.619225 4.057976 0.985754 0.000000 4.672536 4.132664 6.048284 4.589763 4.492275 3.615244 5.217355 3.925948 5.049185 4.587768 6.368625 6.152073 2.742658 3.043001 7.173946 1.762096 5.716206 5.324416 3.705367 3.225042 3.986875 3.472371 0.000000 4.875032 4.533146 6.262541 4.507758 4.749849 3.872819 5.352275 3.560681 4.572759 4.006284 6.343232 5.983478 2.961153 2.939741 7.163708 2.106680 5.296232 4.966759 3.241925 2.977927 3.432514 2.749435 0.976970 0.000000 4.276320 3.536016 5.607754 4.210944 4.387945 3.677411 5.211488 3.484563 5.270639 5.216267 6.481449 6.266854 3.170295 3.552274 7.202285 2.228781 5.807001 5.265497 3.230119 2.554896 4.497095 3.958526 0.977678 1.542233 0.000000 5.273238 5.319658 6.570343 4.423803 5.277967 4.528074 5.618678 3.106358 3.723929 3.236858 6.256421 5.635126 3.795157 3.285698 7.039339 3.305346 4.465543 4.274501 2.721984 3.043748 2.724953 1.755811 2.833348 1.881676 3.139894 0.000000 6.174521 6.200169 7.444424 5.241756 6.230504 5.490162 6.542568 3.747982 4.388064 3.714131 7.100496 6.423239 4.720612 4.172750 7.871698 4.213429 5.119647 4.985258 3.209120 3.590904 3.385369 2.404677 3.542087 2.568990 3.843369 0.964981 0.000000 4.724278 4.743690 5.967723 3.762007 4.989093 4.388110 5.380676 2.211338 3.666483 3.816571 6.105471 5.464831 3.955098 3.548807 6.801737 3.459614 4.232236 3.854036 1.742285 2.173003 3.126343 2.259120 2.992176 2.173914 2.987258 0.988759 1.564270 0.000000 3.834668 2.801438 4.939440 3.768756 4.535036 4.216142 5.430776 3.035803 5.826952 6.432318 6.802414 6.585095 4.315416 4.726352 7.332873 3.575136 6.095581 5.325703 2.803463 1.848451 5.574816 5.054721 2.803358 3.131575 1.835379 4.140758 4.780149 3.550106 0.000000 4.536834 3.355541 5.504408 4.561623 5.318121 5.062991 6.248408 3.833034 6.778214 7.375534 7.661622 7.479846 5.188085 5.654125 8.148301 4.423021 7.014732 6.213914 3.524634 2.550727 6.529828 5.983506 3.505871 3.899462 2.534717 4.956826 5.508059 4.363542 0.965333 0.000000 3.002818 1.857216 4.042486 3.180935 3.792813 3.640423 4.720571 2.966167 5.573093 6.431197 6.151705 6.022864 4.031583 4.529849 6.616232 3.458955 5.735932 4.924046 3.045886 2.219957 5.528638 5.163534 3.173014 3.577537 2.291258 4.553801 5.302800 3.938754 0.971546 1.549396 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4202,-1.4116,-.0575;.4966,-2.3809,.3785;2.6221,-2.0003,-.4408;.867,-.7022,-1.1616;1.681,-.4871,1.0772;.8389,.0158,1.4622;2.3848,.2236,.8748;-.9211,-.4508,-1.8667;.7739,2.4654,-.8791;-.711,3.7997,.5042;3.3041,1.4331,.5169;2.7735,1.7977,-.2329;-.2388,.8058,2.0196;-.2991,1.6165,1.4656;4.1356,1.1317,.1283;-1.1221,.3746,1.9121;1.5147,2.1318,-1.43;1.2934,1.2002,-1.5782;-1.8807,-.4958,-1.997;-2.1517,-1.2194,-1.3971;-.5739,2.8843,.2302;-1.4398,2.5647,-.116;-2.7703,-.1552,1.5838;-2.96,.5068,.8909;-2.6774,-.9957,1.0931;-2.8468,1.6372,-.6091;-3.591,2.0532,-1.0611;-2.5312,.9112,-1.2016;-2.2794,-2.4184,.0039;-2.7134,-3.2807,-.0036;-1.3338,-2.5912,.1448; 0.5301199 0.4207059 0.3193328 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04348201787 -1013.04348202 1 1.009743510098e+03 -4.589260625348e+03 1.472087631611e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.036131 -0.442120 -0.416354 -0.465056 -0.907080 0.601654 0.556709 0.325042 0.388085 0.348813 -0.733820 0.392910 -0.813515 0.397354 0.327594 0.423847 -0.651144 0.287334 -0.680237 0.360175 -0.766289 0.426629 -0.735317 0.355908 0.387783 -0.768836 0.353312 0.414741 -0.713764 0.369267 0.340245 -0.00000 -4.9742 3.6046 -1.6206 6.3531 -72.9637 -66.8256 -103.3152 2.7501 6.9324 -0.4370 8.0711 14.2093 -22.2804 2.7501 6.9324 -0.4370 0.6605 19.4020 -10.7452 -101.3201 22.2611 -37.1575 12.8835 -8.2557 13.2810 7.9665 -1706.0534 -1096.9298 -856.6278 9.9567 102.8118 29.5680 61.9714 9.7687 -9.2725 -498.6730 -555.8591 -399.6295 -58.3311 25.4799 -50.0766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-089 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.043482 RMSD=1.296e-09 Dipole=-2.1882398,-1.2042647,0.0945651 Quadrupole=2.968129,-6.4719943,3.5038653,6.7275971,-4.8162549,11.9126202 PG=C01 [X(B1F3H18O9)] 0 1.8733749154 0.6420439642 0.5296991784 0 1.2793886441 1.6537905274 1.3082063834 0 3.250544446 0.5988394052 0.72894679 0 1.303984417 -0.6146069475 0.8832661871 0 1.6064594536 0.9505330403 -0.8999105709 0 0.5909589278 1.0174407519 -1.1731344231 0 2.0468534532 0.2988933807 -1.5501275637 0 -0.3162800543 -1.174570348 1.788137313 0 0.0831594279 -2.316263395 -1.511719237 0 -1.9793069616 -1.916241677 -2.7302554137 0 2.5413314093 -0.797585865 -2.5448134757 0 2.0517337208 -1.566598061 -2.1632477598 0 -0.769648588 1.0646664212 -1.6656035881 0 -1.0106214034 0.1386773377 -1.8939757106 0 3.4783677534 -0.98930513 -2.4095327173 0 -1.4199142625 1.3166375449 -0.9645509417 0 0.9748078904 -2.6087641103 -1.2234479289 0 1.114977544 -2.1388717136 -0.3878324987 0 -1.1657109061 -1.1697837707 2.2553127153 0 -1.268480084 -0.2330200514 2.5179101204 0 -1.4924198826 -1.5853038442 -1.9652711692 0 -2.1247145443 -1.5909084079 -1.2090422034 0 -2.7059562347 1.5185512814 0.2230128765 0 -2.9921756935 0.5844843653 0.2312949677 0 -2.2491688094 1.6367753845 1.0792970393 0 -3.0237283426 -1.2965260469 0.2701419469 0 -3.7783890212 -1.8443479294 0.5182678075 0 -2.3834540822 -1.3469114351 1.0219091188 0 -1.2101908251 1.6130210219 2.5921009434 0 -1.3139765221 2.1692431382 3.3742222987 0 -0.3006801768 1.7505865628 2.2794236203 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8734,.642,.5297;1.2794,1.6538,1.3082;3.2505,.5988,.7289;1.304,-.6146,.8833;1.6065,.9505,-.8999;.591,1.0174,-1.1731;2.0469,.2989,-1.5501;-.3163,-1.1746,1.7881;.0832,-2.3163,-1.5117;-1.9793,-1.9162,-2.7303;2.5413,-.7976,-2.5448;2.0517,-1.5666,-2.1632;-.7696,1.0647,-1.6656;-1.0106,.1387,-1.894;3.4784,-.9893,-2.4095;-1.4199,1.3166,-.9646;.9748,-2.6088,-1.2234;1.115,-2.1389,-.3878;-1.1657,-1.1698,2.2553;-1.2685,-.233,2.5179;-1.4924,-1.5853,-1.9653;-2.1247,-1.5909,-1.209;-2.706,1.5186,.223;-2.9922,.5845,.2313;-2.2492,1.6368,1.0793;-3.0237,-1.2965,.2701;-3.7784,-1.8443,.5183;-2.3835,-1.3469,1.0219;-1.2102,1.613,2.5921;-1.314,2.1692,3.3742;-.3007,1.7506,2.2794; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF76 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1094.4082582049 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0342359422 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.408021 0.000000 1.392179 2.309528 0.000000 1.424214 2.307987 2.298992 0.000000 1.486672 2.340369 2.340914 2.391835 0.000000 2.164522 2.652533 3.296443 2.720435 1.053741 0.000000 2.115071 3.254969 2.594806 2.703284 1.020472 1.666752 0.000000 3.111004 3.282700 4.121784 1.938455 3.929198 3.794354 4.347356 0.000000 4.015451 5.014407 4.852910 3.181510 3.656051 3.389112 3.270568 3.514551 0.000000 5.658205 6.298682 6.755965 5.052900 4.942295 4.199689 4.744417 4.871510 2.428707 0.000000 3.459961 4.737880 3.629117 3.649142 2.575968 2.996628 1.560825 5.204087 3.068595 4.660681 0.000000 3.487388 4.797751 3.806712 3.278210 2.851357 3.129128 1.963670 4.623269 2.204943 4.085711 0.988270 0.000000 3.461725 3.659121 4.702427 3.690075 2.499040 1.447760 2.921032 4.141020 3.490222 3.388594 3.899177 3.889910 0.000000 3.800660 4.218256 5.024839 3.692954 2.914856 1.963898 3.080918 3.970477 2.714629 2.420828 3.730489 3.515464 0.983706 0.000000 3.725102 5.063897 3.524792 3.963694 3.089656 3.727310 2.108854 5.661635 3.754241 5.545114 0.965968 1.558592 4.776806 4.657163 0.000000 3.678806 3.544762 5.019597 3.816249 3.049123 2.043682 3.660216 3.873166 3.969458 3.725874 4.760109 4.669289 0.988843 1.555295 5.603437 0.000000 3.801145 4.967033 4.390848 2.919463 3.629360 3.646811 3.116163 3.576795 0.981679 3.387750 2.735026 1.768927 4.090565 3.455426 3.208934 4.605486 0.000000 3.024983 4.157868 3.647315 1.993690 3.169890 3.294481 2.856925 2.777268 1.535981 3.887301 2.913091 2.087369 3.930289 3.460328 3.315779 4.324214 0.968865 0.000000 3.936560 3.853322 4.996112 2.879258 4.704902 4.429909 5.192202 0.969437 4.130935 5.106371 6.076340 5.480245 4.530256 4.353472 6.584893 4.076081 4.330619 3.623105 0.000000 3.819682 3.393387 4.930919 3.071684 4.620343 4.317983 5.274780 1.525048 4.733365 5.557135 6.361177 5.891985 4.408470 4.435018 6.883620 3.814696 4.967319 4.213844 0.978287 0.000000 4.744948 5.374971 5.875798 4.108077 4.143491 3.426693 4.031005 3.954754 1.795122 0.965287 4.150605 3.549728 2.763067 1.791459 5.026063 3.070499 2.772181 3.097301 4.253554 4.688042 0.000000 4.898369 5.334091 6.119167 4.133630 4.525058 3.765589 4.592349 3.525175 2.343600 1.562394 4.917889 4.284136 3.016079 2.168364 5.761739 3.001723 3.262404 3.386776 3.619225 4.057976 0.985754 0.000000 4.672536 4.132664 6.048284 4.589763 4.492275 3.615244 5.217355 3.925948 5.049185 4.587768 6.368625 6.152073 2.742658 3.043001 7.173946 1.762096 5.716206 5.324416 3.705367 3.225042 3.986875 3.472371 0.000000 4.875032 4.533146 6.262541 4.507758 4.749849 3.872819 5.352275 3.560681 4.572759 4.006284 6.343232 5.983478 2.961153 2.939741 7.163708 2.106680 5.296232 4.966759 3.241925 2.977927 3.432514 2.749435 0.976970 0.000000 4.276320 3.536016 5.607754 4.210944 4.387945 3.677411 5.211488 3.484563 5.270639 5.216267 6.481449 6.266854 3.170295 3.552274 7.202285 2.228781 5.807001 5.265497 3.230119 2.554896 4.497095 3.958526 0.977678 1.542233 0.000000 5.273238 5.319658 6.570343 4.423803 5.277967 4.528074 5.618678 3.106358 3.723929 3.236858 6.256421 5.635126 3.795157 3.285698 7.039339 3.305346 4.465543 4.274501 2.721984 3.043748 2.724953 1.755811 2.833348 1.881676 3.139894 0.000000 6.174521 6.200169 7.444424 5.241756 6.230504 5.490162 6.542568 3.747982 4.388064 3.714131 7.100496 6.423239 4.720612 4.172750 7.871698 4.213429 5.119647 4.985258 3.209120 3.590904 3.385369 2.404677 3.542087 2.568990 3.843369 0.964981 0.000000 4.724278 4.743690 5.967723 3.762007 4.989093 4.388110 5.380676 2.211338 3.666483 3.816571 6.105471 5.464831 3.955098 3.548807 6.801737 3.459614 4.232236 3.854036 1.742285 2.173003 3.126343 2.259120 2.992176 2.173914 2.987258 0.988759 1.564270 0.000000 3.834668 2.801438 4.939440 3.768756 4.535036 4.216142 5.430776 3.035803 5.826952 6.432318 6.802414 6.585095 4.315416 4.726352 7.332873 3.575136 6.095581 5.325703 2.803463 1.848451 5.574816 5.054721 2.803358 3.131575 1.835379 4.140758 4.780149 3.550106 0.000000 4.536834 3.355541 5.504408 4.561623 5.318121 5.062991 6.248408 3.833034 6.778214 7.375534 7.661622 7.479846 5.188085 5.654125 8.148301 4.423021 7.014732 6.213914 3.524634 2.550727 6.529828 5.983506 3.505871 3.899462 2.534717 4.956826 5.508059 4.363542 0.965333 0.000000 3.002818 1.857216 4.042486 3.180935 3.792813 3.640423 4.720571 2.966167 5.573093 6.431197 6.151705 6.022864 4.031583 4.529849 6.616232 3.458955 5.735932 4.924046 3.045886 2.219957 5.528638 5.163534 3.173014 3.577537 2.291258 4.553801 5.302800 3.938754 0.971546 1.549396 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4202,-1.4116,-.0575;.4966,-2.3809,.3785;2.6221,-2.0003,-.4408;.867,-.7022,-1.1616;1.681,-.4871,1.0772;.8389,.0158,1.4622;2.3848,.2236,.8748;-.9211,-.4508,-1.8667;.7739,2.4654,-.8791;-.711,3.7997,.5042;3.3041,1.4331,.5169;2.7735,1.7977,-.2329;-.2388,.8058,2.0196;-.2991,1.6165,1.4656;4.1356,1.1317,.1283;-1.1221,.3746,1.9121;1.5147,2.1318,-1.43;1.2934,1.2002,-1.5782;-1.8807,-.4958,-1.997;-2.1517,-1.2194,-1.3971;-.5739,2.8843,.2302;-1.4398,2.5647,-.116;-2.7703,-.1552,1.5838;-2.96,.5068,.8909;-2.6774,-.9957,1.0931;-2.8468,1.6372,-.6091;-3.591,2.0532,-1.0611;-2.5312,.9112,-1.2016;-2.2794,-2.4184,.0039;-2.7134,-3.2807,-.0036;-1.3338,-2.5912,.1448; 0.5301199 0.4207059 0.3193328 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04348201787 -1013.04348202 1 1.009743510098e+03 -4.589260625348e+03 1.472087631611e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7662 159.65 0.0325 0.000 59 62 -0.13105 61 62 0.66117 61 63 -0.16480 -1012.75807932 2 Singlet-A 7.7921 159.12 0.0350 0.000 60 62 0.67189 60 63 0.12980 60 64 0.12570 3 Singlet-A 7.8590 157.76 0.0365 0.000 59 62 0.65823 59 63 -0.14328 61 62 0.12724 4 Singlet-A 7.9824 155.32 0.0374 0.000 58 62 0.65402 58 64 0.17752 5 Singlet-A 8.0660 153.71 0.0067 0.000 56 62 -0.10261 57 62 0.66615 6 Singlet-A 8.1173 152.74 0.0281 0.000 55 62 -0.38744 55 63 0.19795 56 62 0.49954 56 63 -0.11802 57 62 0.11420 7 Singlet-A 8.1969 151.26 0.1730 0.000 55 62 0.50908 55 63 -0.10478 56 62 0.42223 56 64 0.13915 8 Singlet-A 8.2286 150.68 0.0661 0.000 54 62 0.63553 54 63 0.22216 57 63 -0.10499 9 Singlet-A 8.5532 144.96 0.0024 0.000 61 62 0.17364 61 63 0.66782 10 Singlet-A 8.5837 144.44 0.0186 0.000 60 62 -0.14179 60 63 0.66750 11 Singlet-A 8.6834 142.78 0.0032 0.000 59 63 -0.37571 61 64 0.55658 61 66 0.10375 12 Singlet-A 8.6853 142.75 0.0038 0.000 59 62 0.11863 59 63 0.54545 61 64 0.38763 13 Singlet-A 8.7400 141.86 0.0007 0.000 58 62 0.10292 58 63 0.10759 58 64 -0.15243 60 62 -0.14216 60 64 0.62896 14 Singlet-A 8.8084 140.76 0.0038 0.000 54 62 -0.13321 54 63 0.13844 57 63 -0.25015 58 62 0.13139 58 63 0.47074 58 64 -0.24594 58 66 -0.11708 60 64 -0.17927 15 Singlet-A 8.8174 140.61 0.0241 0.000 54 62 -0.11731 54 63 0.11655 57 63 -0.43706 58 64 0.11722 59 64 0.45208 16 Singlet-A 8.8323 140.38 0.0063 0.000 54 63 -0.10710 57 63 0.35664 58 63 0.19158 58 64 -0.16305 59 64 0.48573 17 Singlet-A 8.8766 139.67 0.0064 0.000 55 62 0.19600 55 63 0.38590 55 64 0.19331 56 62 -0.13055 56 63 -0.21459 58 63 0.18512 58 64 0.32428 18 Singlet-A 8.8895 139.47 0.0230 0.000 54 63 0.17034 55 62 -0.12405 55 63 -0.19316 56 63 0.31893 56 64 0.11655 57 63 0.16445 58 63 0.29134 58 64 0.35527 19 Singlet-A 8.9343 138.77 0.0223 0.000 54 62 -0.16775 54 63 0.52729 55 63 0.10826 56 63 0.10145 56 64 -0.10745 57 63 0.19493 57 64 0.13696 58 63 -0.18591 58 64 -0.13478 20 Singlet-A 8.9591 138.39 0.0137 0.000 54 63 -0.15962 56 62 0.10180 56 63 0.17888 56 64 -0.19249 57 62 -0.10288 57 64 0.52108 58 63 0.10598 61 65 -0.14474 PT7628.700S Fri Sep 30 01:35:10 2022 -24.65914 -24.65861 -24.65107 -19.16363 -19.13925 -19.13560 -19.13295 -19.13058 -19.12767 -19.12417 -19.12205 -19.11710 -6.87527 -1.21359 -1.17125 -1.16756 -1.06456 -1.03247 -1.02756 -1.02538 -1.01893 -1.01270 -1.00767 -1.00459 -0.99731 -0.60026 -0.57953 -0.55311 -0.55100 -0.54846 -0.54019 -0.53810 -0.53166 -0.52992 -0.52511 -0.52348 -0.51338 -0.50430 -0.44711 -0.44268 -0.43182 -0.42940 -0.42812 -0.41499 -0.41142 -0.40746 -0.40035 -0.39864 -0.39526 -0.38556 -0.38110 -0.37436 -0.37273 -0.33752 -0.33560 -0.33391 -0.33045 -0.32783 -0.32426 -0.32137 -0.31835 -0.00477 0.01778 0.02358 0.03447 0.05291 0.06264 0.07481 0.08112 0.09513 0.09816 0.10991 0.11890 0.12061 0.12549 0.12928 0.13532 0.14716 0.15171 0.16184 0.16620 0.17009 0.17584 0.17733 0.17891 0.19108 0.19162 0.19997 0.20547 0.20891 0.21404 0.22025 0.22436 0.23040 0.23436 0.23960 0.24131 0.24486 0.25243 0.25790 0.26101 0.26421 0.26748 0.27139 0.27390 0.27927 0.28241 0.28543 0.28825 0.29413 0.29945 0.30296 0.30586 0.30750 0.32052 0.32807 0.33641 0.34244 0.34782 0.36193 0.36391 0.37934 0.38893 0.41384 0.42685 0.42862 0.44752 0.45330 0.47118 0.48019 0.48439 0.49487 0.50680 0.51987 0.52539 0.53149 0.53369 0.54523 0.55521 0.56585 0.57159 0.58264 0.58285 0.59221 0.59936 0.60861 0.61708 0.62423 0.63395 0.64549 0.66399 0.67692 0.68037 0.68341 0.70284 0.71756 0.78594 0.92681 0.93447 0.94572 0.96667 0.96913 0.98860 0.99286 0.99810 1.01009 1.01223 1.02298 1.03486 1.04700 1.05531 1.05845 1.06458 1.07226 1.07787 1.07990 1.09057 1.09981 1.10343 1.10908 1.11052 1.11712 1.12613 1.13670 1.17143 1.18688 1.24192 1.24617 1.26151 1.27586 1.27781 1.28837 1.29971 1.30511 1.31019 1.31834 1.32801 1.34013 1.34886 1.35567 1.36537 1.37741 1.38079 1.38413 1.39175 1.40395 1.41493 1.42231 1.43355 1.44806 1.45042 1.46552 1.47155 1.48001 1.48740 1.49960 1.51118 1.52654 1.54542 1.55739 1.56481 1.58211 1.58562 1.60139 1.61295 1.61675 1.62855 1.64343 1.66289 1.67216 1.67812 1.70596 1.72386 1.73702 1.74551 1.74888 1.78682 1.80104 1.82126 1.84301 1.86230 1.88368 1.99672 2.00997 2.02419 2.04086 2.04311 2.05442 2.07727 2.12049 2.15237 2.18665 2.22276 2.23989 2.24391 2.26253 2.29823 2.31098 2.33207 2.34626 2.36186 2.37044 2.38695 2.40777 2.42123 2.44689 2.46490 2.53391 2.54938 2.58974 2.65738 2.67570 2.69212 2.69827 2.70806 2.71812 2.72785 2.73987 2.77164 2.80533 2.82686 2.83962 2.85337 2.87593 2.92394 3.06650 3.08642 3.09051 3.09556 3.10696 3.10841 3.11996 3.13354 3.13693 3.14885 3.15288 3.16794 3.16959 3.17652 3.18231 3.21199 3.23554 3.29410 3.31006 3.31446 3.32109 3.33526 3.34286 3.35757 3.36444 3.37627 3.45541 3.62081 3.67510 3.68118 3.71057 3.71916 3.71988 3.72380 3.74867 3.78035 3.79726 3.80287 3.80806 3.81956 3.82663 3.83498 3.87832 3.89131 3.90966 3.91880 3.92504 3.93065 3.93775 3.94291 3.94530 3.95275 3.96078 3.97545 4.08090 4.23263 4.24723 4.38939 4.65026 4.66535 4.99536 5.00327 5.00719 5.01854 5.03347 5.03952 5.05647 5.07535 5.09792 5.35067 5.37619 5.41631 5.43027 5.44214 5.45154 5.48777 5.50482 5.56262 5.64556 5.64767 5.65215 5.66754 5.67676 5.68093 5.73523 5.74796 5.79845 6.31599 6.33331 6.36333 6.40656 6.41885 6.47042 6.51223 6.64873 6.67159 14.56303 49.87316 49.90683 49.91260 49.91485 49.92487 49.93349 49.94500 49.94957 49.97931 66.82695 66.83367 66.84848 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.036131 -0.442120 -0.416354 -0.465056 -0.907080 0.601654 0.556709 0.325042 0.388085 0.348813 -0.733820 0.392910 -0.813515 0.397354 0.327594 0.423847 -0.651144 0.287334 -0.680237 0.360175 -0.766289 0.426629 -0.735317 0.355908 0.387783 -0.768836 0.353312 0.414741 -0.713764 0.369267 0.340245 -0.00000 -4.9742 3.6046 -1.6206 6.3531 -72.9637 -66.8256 -103.3152 2.7501 6.9324 -0.4370 8.0711 14.2093 -22.2804 2.7501 6.9324 -0.4370 0.6605 19.4020 -10.7452 -101.3201 22.2611 -37.1575 12.8835 -8.2557 13.2810 7.9665 -1706.0534 -1096.9298 -856.6278 9.9567 102.8118 29.5680 61.9714 9.7687 -9.2725 -498.6730 -555.8591 -399.6295 -58.3311 25.4799 -50.0766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-089 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.043482 RMSD=1.296e-09 PG=C01 [X(B1F3H18O9)] 0 1.8733749154 0.6420439642 0.5296991784 0 1.2793886441 1.6537905274 1.3082063834 0 3.250544446 0.5988394052 0.72894679 0 1.303984417 -0.6146069475 0.8832661871 0 1.6064594536 0.9505330403 -0.8999105709 0 0.5909589278 1.0174407519 -1.1731344231 0 2.0468534532 0.2988933807 -1.5501275637 0 -0.3162800543 -1.174570348 1.788137313 0 0.0831594279 -2.316263395 -1.511719237 0 -1.9793069616 -1.916241677 -2.7302554137 0 2.5413314093 -0.797585865 -2.5448134757 0 2.0517337208 -1.566598061 -2.1632477598 0 -0.769648588 1.0646664212 -1.6656035881 0 -1.0106214034 0.1386773377 -1.8939757106 0 3.4783677534 -0.98930513 -2.4095327173 0 -1.4199142625 1.3166375449 -0.9645509417 0 0.9748078904 -2.6087641103 -1.2234479289 0 1.114977544 -2.1388717136 -0.3878324987 0 -1.1657109061 -1.1697837707 2.2553127153 0 -1.268480084 -0.2330200514 2.5179101204 0 -1.4924198826 -1.5853038442 -1.9652711692 0 -2.1247145443 -1.5909084079 -1.2090422034 0 -2.7059562347 1.5185512814 0.2230128765 0 -2.9921756935 0.5844843653 0.2312949677 0 -2.2491688094 1.6367753845 1.0792970393 0 -3.0237283426 -1.2965260469 0.2701419469 0 -3.7783890212 -1.8443479294 0.5182678075 0 -2.3834540822 -1.3469114351 1.0219091188 0 -1.2101908251 1.6130210219 2.5921009434 0 -1.3139765221 2.1692431382 3.3742222987 0 -0.3006801768 1.7505865628 2.2794236203 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8734,.642,.5297;1.2794,1.6538,1.3082;3.2505,.5988,.7289;1.304,-.6146,.8833;1.6065,.9505,-.8999;.591,1.0174,-1.1731;2.0469,.2989,-1.5501;-.3163,-1.1746,1.7881;.0832,-2.3163,-1.5117;-1.9793,-1.9162,-2.7303;2.5413,-.7976,-2.5448;2.0517,-1.5666,-2.1632;-.7696,1.0647,-1.6656;-1.0106,.1387,-1.894;3.4784,-.9893,-2.4095;-1.4199,1.3166,-.9646;.9748,-2.6088,-1.2234;1.115,-2.1389,-.3878;-1.1657,-1.1698,2.2553;-1.2685,-.233,2.5179;-1.4924,-1.5853,-1.9653;-2.1247,-1.5909,-1.209;-2.706,1.5186,.223;-2.9922,.5845,.2313;-2.2492,1.6368,1.0793;-3.0237,-1.2965,.2701;-3.7784,-1.8443,.5183;-2.3835,-1.3469,1.0219;-1.2102,1.613,2.5921;-1.314,2.1692,3.3742;-.3007,1.7506,2.2794; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF76 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1094.4082582049 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0342359422 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.408021 0.000000 1.392179 2.309528 0.000000 1.424214 2.307987 2.298992 0.000000 1.486672 2.340369 2.340914 2.391835 0.000000 2.164522 2.652533 3.296443 2.720435 1.053741 0.000000 2.115071 3.254969 2.594806 2.703284 1.020472 1.666752 0.000000 3.111004 3.282700 4.121784 1.938455 3.929198 3.794354 4.347356 0.000000 4.015451 5.014407 4.852910 3.181510 3.656051 3.389112 3.270568 3.514551 0.000000 5.658205 6.298682 6.755965 5.052900 4.942295 4.199689 4.744417 4.871510 2.428707 0.000000 3.459961 4.737880 3.629117 3.649142 2.575968 2.996628 1.560825 5.204087 3.068595 4.660681 0.000000 3.487388 4.797751 3.806712 3.278210 2.851357 3.129128 1.963670 4.623269 2.204943 4.085711 0.988270 0.000000 3.461725 3.659121 4.702427 3.690075 2.499040 1.447760 2.921032 4.141020 3.490222 3.388594 3.899177 3.889910 0.000000 3.800660 4.218256 5.024839 3.692954 2.914856 1.963898 3.080918 3.970477 2.714629 2.420828 3.730489 3.515464 0.983706 0.000000 3.725102 5.063897 3.524792 3.963694 3.089656 3.727310 2.108854 5.661635 3.754241 5.545114 0.965968 1.558592 4.776806 4.657163 0.000000 3.678806 3.544762 5.019597 3.816249 3.049123 2.043682 3.660216 3.873166 3.969458 3.725874 4.760109 4.669289 0.988843 1.555295 5.603437 0.000000 3.801145 4.967033 4.390848 2.919463 3.629360 3.646811 3.116163 3.576795 0.981679 3.387750 2.735026 1.768927 4.090565 3.455426 3.208934 4.605486 0.000000 3.024983 4.157868 3.647315 1.993690 3.169890 3.294481 2.856925 2.777268 1.535981 3.887301 2.913091 2.087369 3.930289 3.460328 3.315779 4.324214 0.968865 0.000000 3.936560 3.853322 4.996112 2.879258 4.704902 4.429909 5.192202 0.969437 4.130935 5.106371 6.076340 5.480245 4.530256 4.353472 6.584893 4.076081 4.330619 3.623105 0.000000 3.819682 3.393387 4.930919 3.071684 4.620343 4.317983 5.274780 1.525048 4.733365 5.557135 6.361177 5.891985 4.408470 4.435018 6.883620 3.814696 4.967319 4.213844 0.978287 0.000000 4.744948 5.374971 5.875798 4.108077 4.143491 3.426693 4.031005 3.954754 1.795122 0.965287 4.150605 3.549728 2.763067 1.791459 5.026063 3.070499 2.772181 3.097301 4.253554 4.688042 0.000000 4.898369 5.334091 6.119167 4.133630 4.525058 3.765589 4.592349 3.525175 2.343600 1.562394 4.917889 4.284136 3.016079 2.168364 5.761739 3.001723 3.262404 3.386776 3.619225 4.057976 0.985754 0.000000 4.672536 4.132664 6.048284 4.589763 4.492275 3.615244 5.217355 3.925948 5.049185 4.587768 6.368625 6.152073 2.742658 3.043001 7.173946 1.762096 5.716206 5.324416 3.705367 3.225042 3.986875 3.472371 0.000000 4.875032 4.533146 6.262541 4.507758 4.749849 3.872819 5.352275 3.560681 4.572759 4.006284 6.343232 5.983478 2.961153 2.939741 7.163708 2.106680 5.296232 4.966759 3.241925 2.977927 3.432514 2.749435 0.976970 0.000000 4.276320 3.536016 5.607754 4.210944 4.387945 3.677411 5.211488 3.484563 5.270639 5.216267 6.481449 6.266854 3.170295 3.552274 7.202285 2.228781 5.807001 5.265497 3.230119 2.554896 4.497095 3.958526 0.977678 1.542233 0.000000 5.273238 5.319658 6.570343 4.423803 5.277967 4.528074 5.618678 3.106358 3.723929 3.236858 6.256421 5.635126 3.795157 3.285698 7.039339 3.305346 4.465543 4.274501 2.721984 3.043748 2.724953 1.755811 2.833348 1.881676 3.139894 0.000000 6.174521 6.200169 7.444424 5.241756 6.230504 5.490162 6.542568 3.747982 4.388064 3.714131 7.100496 6.423239 4.720612 4.172750 7.871698 4.213429 5.119647 4.985258 3.209120 3.590904 3.385369 2.404677 3.542087 2.568990 3.843369 0.964981 0.000000 4.724278 4.743690 5.967723 3.762007 4.989093 4.388110 5.380676 2.211338 3.666483 3.816571 6.105471 5.464831 3.955098 3.548807 6.801737 3.459614 4.232236 3.854036 1.742285 2.173003 3.126343 2.259120 2.992176 2.173914 2.987258 0.988759 1.564270 0.000000 3.834668 2.801438 4.939440 3.768756 4.535036 4.216142 5.430776 3.035803 5.826952 6.432318 6.802414 6.585095 4.315416 4.726352 7.332873 3.575136 6.095581 5.325703 2.803463 1.848451 5.574816 5.054721 2.803358 3.131575 1.835379 4.140758 4.780149 3.550106 0.000000 4.536834 3.355541 5.504408 4.561623 5.318121 5.062991 6.248408 3.833034 6.778214 7.375534 7.661622 7.479846 5.188085 5.654125 8.148301 4.423021 7.014732 6.213914 3.524634 2.550727 6.529828 5.983506 3.505871 3.899462 2.534717 4.956826 5.508059 4.363542 0.965333 0.000000 3.002818 1.857216 4.042486 3.180935 3.792813 3.640423 4.720571 2.966167 5.573093 6.431197 6.151705 6.022864 4.031583 4.529849 6.616232 3.458955 5.735932 4.924046 3.045886 2.219957 5.528638 5.163534 3.173014 3.577537 2.291258 4.553801 5.302800 3.938754 0.971546 1.549396 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4202,-1.4116,-.0575;.4966,-2.3809,.3785;2.6221,-2.0003,-.4408;.867,-.7022,-1.1616;1.681,-.4871,1.0772;.8389,.0158,1.4622;2.3848,.2236,.8748;-.9211,-.4508,-1.8667;.7739,2.4654,-.8791;-.711,3.7997,.5042;3.3041,1.4331,.5169;2.7735,1.7977,-.2329;-.2388,.8058,2.0196;-.2991,1.6165,1.4656;4.1356,1.1317,.1283;-1.1221,.3746,1.9121;1.5147,2.1318,-1.43;1.2934,1.2002,-1.5782;-1.8807,-.4958,-1.997;-2.1517,-1.2194,-1.3971;-.5739,2.8843,.2302;-1.4398,2.5647,-.116;-2.7703,-.1552,1.5838;-2.96,.5068,.8909;-2.6774,-.9957,1.0931;-2.8468,1.6372,-.6091;-3.591,2.0532,-1.0611;-2.5312,.9112,-1.2016;-2.2794,-2.4184,.0039;-2.7134,-3.2807,-.0036;-1.3338,-2.5912,.1448; 0.5301199 0.4207059 0.3193328 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 4.10D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 734 733 734 734 734 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.05045820135 -1013.08932417047 -0.038865969123 -1013.08949419929 -0.000170028818 -1013.08964663981 -0.000152440519 -1013.08965638620 -0.000009746394 -1013.08965728835 -0.000000902148 -1013.08965732299 -0.000000034641 -1013.08965733401 -0.000000011025 -1013.08965733410 -0.000000000084 -1013.08965733 9 1.009614429455e+03 -4.589593277405e+03 1.472503188994e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3236.900S Fri Sep 30 01:42:20 2022 -24.65710 -24.65664 -24.64906 -19.16143 -19.13894 -19.13518 -19.13270 -19.13024 -19.12734 -19.12404 -19.12191 -19.11704 -6.86469 -1.20970 -1.16820 -1.16427 -1.06220 -1.03151 -1.02663 -1.02415 -1.01792 -1.01158 -1.00660 -1.00344 -0.99625 -0.59676 -0.57723 -0.55166 -0.54841 -0.54741 -0.53874 -0.53701 -0.53051 -0.52878 -0.52391 -0.52174 -0.51074 -0.50152 -0.44626 -0.44244 -0.43062 -0.42892 -0.42699 -0.41472 -0.41088 -0.40700 -0.40034 -0.39817 -0.39454 -0.38547 -0.38034 -0.37406 -0.37252 -0.33744 -0.33584 -0.33409 -0.33033 -0.32803 -0.32446 -0.32157 -0.31861 -0.00525 0.01710 0.02273 0.03365 0.05135 0.06099 0.07277 0.07938 0.09312 0.09585 0.10843 0.11688 0.11859 0.12373 0.12753 0.13299 0.14420 0.14960 0.15919 0.16358 0.16633 0.17342 0.17539 0.17686 0.18555 0.18799 0.19541 0.20063 0.20407 0.20968 0.21584 0.21858 0.22468 0.22675 0.23118 0.23716 0.23977 0.24323 0.24990 0.25610 0.25694 0.26204 0.26328 0.26838 0.27365 0.27848 0.28131 0.28436 0.28742 0.29260 0.29676 0.30008 0.30238 0.31036 0.31751 0.32269 0.32770 0.33423 0.35362 0.35517 0.37326 0.37882 0.38223 0.39318 0.40808 0.42373 0.42997 0.44130 0.44258 0.45281 0.46239 0.47147 0.47670 0.48723 0.49399 0.50510 0.50703 0.51363 0.52097 0.53119 0.53680 0.53951 0.55153 0.55310 0.56142 0.56425 0.56723 0.57045 0.57797 0.59063 0.60240 0.60827 0.61199 0.62187 0.62944 0.63188 0.64098 0.65323 0.65951 0.66634 0.67501 0.67686 0.69336 0.69723 0.70743 0.71914 0.72365 0.73533 0.74738 0.75717 0.76286 0.77012 0.79396 0.79981 0.81335 0.82532 0.82987 0.84627 0.85208 0.85933 0.86091 0.87162 0.87895 0.88305 0.88455 0.89199 0.90291 0.90533 0.92127 0.93160 0.93325 0.93422 0.94412 0.95524 0.96743 0.97373 0.98419 0.98831 0.99195 0.99687 1.00139 1.00797 1.01712 1.01934 1.02907 1.03228 1.04109 1.04181 1.04688 1.06017 1.06548 1.06870 1.07998 1.09119 1.09533 1.10407 1.11215 1.11328 1.12461 1.12567 1.12813 1.14004 1.14166 1.15654 1.16334 1.17544 1.17844 1.18626 1.19441 1.20055 1.21402 1.21732 1.23142 1.23224 1.24324 1.25817 1.27232 1.27842 1.28146 1.28455 1.29142 1.30610 1.30846 1.31744 1.32548 1.33068 1.33310 1.34736 1.35795 1.36346 1.36984 1.37643 1.38553 1.39513 1.39636 1.40928 1.41668 1.41874 1.42427 1.42938 1.43352 1.45155 1.45977 1.47074 1.48062 1.48347 1.49434 1.50537 1.51630 1.52049 1.53135 1.54395 1.55235 1.55904 1.56715 1.57826 1.58492 1.59569 1.60451 1.60907 1.62200 1.64009 1.65211 1.65575 1.65843 1.66646 1.69671 1.71083 1.71659 1.74011 1.75933 1.77101 1.78101 1.79457 1.81980 1.82643 1.84002 1.84926 1.85861 1.88761 1.91064 1.93587 1.96165 1.98971 2.00413 2.00779 2.02971 2.05859 2.07036 2.10364 2.10759 2.14069 2.16033 2.17280 2.18944 2.22051 2.22965 2.23317 2.23965 2.26459 2.26836 2.28344 2.31792 2.32942 2.34261 2.38121 2.41343 2.43115 2.54304 2.62419 2.63719 2.64676 2.69316 2.72767 2.73686 2.74270 2.74995 2.76448 2.78962 2.79745 2.80439 2.81270 2.82615 2.84303 2.85091 2.86015 2.89914 2.91526 2.96954 2.98999 3.00568 3.03866 3.05782 3.12159 3.13913 3.15372 3.15798 3.17981 3.20497 3.21868 3.22996 3.24107 3.25250 3.27184 3.27959 3.29237 3.30447 3.32457 3.33800 3.35351 3.36319 3.36888 3.38986 3.39564 3.40547 3.41756 3.42454 3.43150 3.44179 3.45499 3.46289 3.46324 3.47241 3.48514 3.48920 3.51354 3.51494 3.51998 3.52521 3.53639 3.54800 3.55234 3.57223 3.57401 3.60279 3.61147 3.61589 3.64177 3.69876 3.71735 3.78519 3.80494 3.83115 3.85630 3.87071 3.93888 3.94967 3.97352 3.99804 4.02672 4.03733 4.05065 4.06793 4.08968 4.09582 4.10267 4.12478 4.14889 4.16032 4.17338 4.18210 4.19293 4.20064 4.21134 4.23616 4.24530 4.27912 4.28436 4.32910 4.34369 4.34745 4.35993 4.36286 4.36987 4.38919 4.42141 4.43699 4.63047 4.63379 4.63650 4.65247 4.65969 4.66777 4.67739 4.68514 4.69761 4.70991 4.71949 4.73369 4.75113 4.76254 4.77987 4.79336 4.79939 4.80300 4.83064 4.84275 4.85282 4.86671 4.86869 4.87623 4.88743 4.89052 4.92655 4.93420 4.95362 4.98717 4.99695 5.02150 5.02989 5.04172 5.04358 5.05524 5.06296 5.10894 5.12260 5.13574 5.15598 5.16592 5.18204 5.18641 5.20329 5.21535 5.21975 5.22390 5.24743 5.25921 5.27266 5.27829 5.28760 5.29886 5.30182 5.30931 5.31600 5.31878 5.33463 5.33801 5.35713 5.36490 5.36748 5.37818 5.38406 5.39437 5.41349 5.41722 5.42772 5.43500 5.44183 5.44958 5.46457 5.47310 5.48419 5.48972 5.49267 5.53279 5.55065 5.55602 5.56027 5.57065 5.58320 5.59146 5.59885 5.60508 5.60900 5.61501 5.62040 5.63329 5.66260 5.68121 5.69057 5.71134 5.72212 5.73618 5.74259 5.76544 5.76826 5.79954 5.80607 5.82605 5.83185 5.86479 5.90161 5.90886 5.92431 5.92926 5.96033 6.10985 6.39491 6.46483 6.47823 6.51438 6.53613 6.61350 6.64171 6.64352 6.65385 6.66287 6.66897 6.70549 6.73811 6.74664 6.75414 6.77635 6.86026 6.89395 6.91654 6.94099 6.94710 6.96412 6.97033 6.99613 7.00683 7.00989 7.01534 7.02155 7.03173 7.03624 7.04680 7.07853 7.08576 7.09336 7.10891 7.12885 7.15948 7.16759 7.18220 7.23046 7.34939 7.37065 7.39157 7.44312 7.45067 7.66121 8.05158 8.05683 14.36357 14.37266 14.37758 14.38321 14.38780 14.39289 14.39799 14.40324 14.40394 14.40666 14.41362 14.42624 14.43382 14.43890 14.44962 14.45216 14.46586 14.46743 14.47312 14.48394 14.48555 14.49250 14.49696 14.50296 14.51600 14.53022 14.59949 14.66219 14.66948 14.67879 14.68002 14.68595 14.68713 14.70513 14.70988 14.76567 14.94565 15.04573 15.05138 15.05469 15.06387 15.07916 15.08727 15.09032 15.09697 15.99134 19.34025 19.34922 19.35878 19.36191 19.37141 19.39318 19.42398 19.43194 19.45224 19.47217 19.51051 19.57464 19.58693 19.63726 19.64368 50.01970 50.02169 50.03413 50.04728 50.05294 50.07428 50.08403 50.09818 50.12900 66.98516 67.06391 67.07503 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.205730 -0.422799 -0.429965 -0.490678 -1.175940 0.758401 0.607199 0.357272 0.451866 0.305895 -0.786284 0.481028 -0.932958 0.443103 0.286421 0.464744 -0.799061 0.336669 -0.757608 0.383568 -0.775286 0.472736 -0.791787 0.378043 0.396499 -0.770092 0.313462 0.469168 -0.688092 0.329334 0.379414 -0.00000 -4.8920 3.7096 -1.4240 6.3024 -72.1863 -66.4651 -101.7403 3.0411 6.8509 -0.4137 7.9443 13.6654 -21.6097 3.0411 6.8509 -0.4137 0.0071 20.6609 -9.8017 -99.0650 22.4495 -35.6179 12.2021 -7.6187 13.2469 7.7099 -1698.6570 -1094.9191 -843.2647 11.6943 101.9900 31.4220 60.4045 8.8802 -9.1932 -494.7794 -546.9252 -396.9305 -56.9055 24.7589 -47.3995 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-089 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF76water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0896573 RMSD=9.595e-09 Dipole=-2.1855097,-1.1712118,0.0071796 Quadrupole=2.7375634,-6.3000973,3.5625339,6.4205963,-4.9134429,11.5742481 PG=C01 [X(B1F3H18O9)] 0 1.8733749154 0.6420439642 0.5296991784 0 1.2793886441 1.6537905274 1.3082063834 0 3.250544446 0.5988394052 0.72894679 0 1.303984417 -0.6146069475 0.8832661871 0 1.6064594536 0.9505330403 -0.8999105709 0 0.5909589278 1.0174407519 -1.1731344231 0 2.0468534532 0.2988933807 -1.5501275637 0 -0.3162800543 -1.174570348 1.788137313 0 0.0831594279 -2.316263395 -1.511719237 0 -1.9793069616 -1.916241677 -2.7302554137 0 2.5413314093 -0.797585865 -2.5448134757 0 2.0517337208 -1.566598061 -2.1632477598 0 -0.769648588 1.0646664212 -1.6656035881 0 -1.0106214034 0.1386773377 -1.8939757106 0 3.4783677534 -0.98930513 -2.4095327173 0 -1.4199142625 1.3166375449 -0.9645509417 0 0.9748078904 -2.6087641103 -1.2234479289 0 1.114977544 -2.1388717136 -0.3878324987 0 -1.1657109061 -1.1697837707 2.2553127153 0 -1.268480084 -0.2330200514 2.5179101204 0 -1.4924198826 -1.5853038442 -1.9652711692 0 -2.1247145443 -1.5909084079 -1.2090422034 0 -2.7059562347 1.5185512814 0.2230128765 0 -2.9921756935 0.5844843653 0.2312949677 0 -2.2491688094 1.6367753845 1.0792970393 0 -3.0237283426 -1.2965260469 0.2701419469 0 -3.7783890212 -1.8443479294 0.5182678075 0 -2.3834540822 -1.3469114351 1.0219091188 0 -1.2101908251 1.6130210219 2.5921009434 0 -1.3139765221 2.1692431382 3.3742222987 0 -0.3006801768 1.7505865628 2.2794236203