Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization 8h2O-BF3/ CONF2 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4712,-1.4232,-.0434;-1.7035,-2.0714,.0367;.5568,-2.3544,-.1483;-.46,-.5741,-1.1507;-.2817,-.6476,1.2219;.6472,-.2095,1.3438;-1.0131,.1147,1.377;1.9546,3.2862,-.3413;-4.4702,.1015,-.0287;-1.9665,1.1295,1.5238;-1.7686,1.7407,.7687;1.9478,.5071,1.5215;2.5931,-.0229,1.0151;-2.8218,.6956,1.2982;1.8155,1.3072,.9676;1.4387,2.4734,-.3259;1.787,1.918,-1.0665;-4.1891,-.2794,.8098;-3.7031,-1.0715,.5546;3.4747,-.9725,-.2961;4.3893,-1.2644,-.2165;2.9541,-1.7803,-.3648;2.3566,.7669,-2.1984;2.8426,.1594,-1.61;1.5465,.2893,-2.406;-1.2787,2.6796,-.563;-.2992,2.6538,-.5058;-1.4874,2.1101,-1.3106; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084094/Gau-5281.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084094/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF2/ #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 8h2O-BF3/ CONF2 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 18 16 17 27 23 19 21 22 24 24 25 27 28 1.3948 1.391 1.3954 1.4961 1.0342 1.0677 1.4956 1.4001 0.9629 0.9629 0.9914 0.9853 1.7014 0.9766 0.982 1.8434 1.7489 1.7819 0.9891 1.7565 1.7119 0.9637 0.9634 0.9634 1.8459 0.9753 0.963 0.9815 0.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 8 8 8 15 15 17 9 9 14 13 13 13 21 21 22 17 17 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 13 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 20 15 17 27 17 27 27 14 19 19 21 22 24 22 24 24 24 25 25 27 28 28 110.2503 109.5974 107.7143 109.973 108.4984 110.774 115.6619 113.9686 107.1969 103.3595 104.351 105.6909 104.6482 101.8976 103.806 164.6671 116.7992 105.8615 116.2175 95.8313 110.5368 109.2316 104.5293 103.9964 97.9218 123.4562 102.9556 91.527 105.3601 124.7294 106.1675 100.7049 101.31 103.9104 103.1289 102.6479 104.2411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 10 10 12 16 20 16 5 5 10 10 12 16 20 16 6 7 11 14 15 17 24 27 6 7 11 14 15 17 24 27 12 10 26 18 16 23 23 26 12 10 26 18 16 23 23 26 22 8 1 1 1 1 1 1 22 8 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 182.8827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.5772 174.3254 171.2416 167.5296 172.9857 170.2334 175.3486 177.7407 178.0553 183.0351 178.9027 186.137 184.2585 175.0607 177.9592 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 15 6 6 6 13 13 13 12 12 12 8 8 15 15 27 27 8 8 15 15 17 17 13 13 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 13 13 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 20 20 8 17 27 8 17 27 21 22 24 24 25 24 25 24 25 11 28 11 28 11 28 17 25 17 25 17 25 172.8251 -62.2461 53.4837 178.4125 -67.3232 57.6056 -64.7907 45.2018 63.7023 173.6949 -28.0344 79.807 -155.3627 -47.5213 -111.7984 -5.8964 -4.9889 100.9131 -41.5649 65.7831 -149.8996 -42.5516 51.4813 -54.9975 163.2459 -86.8008 24.3741 -90.8236 19.1297 130.3046 169.816 -71.6423 35.3327 103.6197 -150.5204 -15.47 90.3899 -127.6853 -21.8254 -129.2134 124.944 6.7277 -99.1149 110.1137 4.271 11.9393 -90.6577 -121.0543 136.3487 114.9236 12.3266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 939.7835510943 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.63D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 32 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00134 0.00203 0.00293 0.00355 0.00408 0.00542 0.00724 0.00820 0.00918 0.01187 0.01315 0.01710 0.01872 0.02116 0.02593 0.02922 0.03121 0.03486 0.03704 0.03945 0.04282 0.04521 0.04849 0.05050 0.05229 0.05299 0.05736 0.05911 0.06141 0.06357 0.06729 0.06890 0.06990 0.07259 0.07436 0.07577 0.07715 0.08236 0.08292 0.08919 0.09265 0.09804 0.10502 0.11028 0.11516 0.11593 0.12037 0.12647 0.13028 0.15204 0.15701 0.15905 0.23819 0.24836 0.25426 0.30039 0.32921 0.34854 0.40323 0.44669 0.45637 0.46257 0.46905 0.47977 0.48981 0.49692 0.50544 0.51153 0.52395 0.54602 0.54746 0.54793 0.54864 0.54910 0.55066 0.56753 0.68624 -2.15290318e-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 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 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 2.66002 2.65489 2.67052 2.81073 1.95155 1.97445 2.86699 2.78973 1.82450 1.82473 1.86782 1.85709 3.30002 1.85138 1.85593 3.45266 3.42644 3.41451 1.86678 3.35964 3.33341 1.83449 1.82416 1.83347 3.53096 1.84730 1.83379 1.85814 1.82451 1.92497 1.90388 1.88882 1.91931 1.89491 1.93181 2.00831 1.98045 1.88543 1.80423 1.78701 1.84323 1.79457 1.81003 1.82121 2.84206 2.09768 1.85840 2.05936 1.62927 1.89932 1.85066 1.92074 1.83075 1.64321 2.24816 1.73330 1.52439 1.85722 2.23022 1.77592 1.77357 1.70322 1.79939 1.85704 1.86266 1.82995 3.15160 3.12652 3.07009 2.90227 2.91312 2.90397 2.86988 3.07863 3.13635 3.10035 3.19264 3.06468 3.24680 3.18328 3.07378 3.10919 3.00023 -1.09885 0.91070 3.09481 -1.19751 0.98659 -1.29107 0.61523 0.94394 2.85025 -0.43808 1.45568 -2.66832 -0.77456 -1.99579 -0.14912 -0.15906 1.68761 -0.54532 1.38917 -2.40373 -0.46924 0.49353 -1.39146 2.96251 -1.40931 0.45062 -1.49852 0.41284 2.27277 -2.88471 -0.79114 0.98000 1.68097 -2.78771 -0.44549 1.36903 -2.33972 -0.52521 -2.48331 1.84527 -0.01684 -1.97144 1.70764 -0.24696 0.30495 -1.40970 -2.13982 2.42872 2.02636 0.31171 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 -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 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00008 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00014 0.00001 -0.00000 -0.00008 0.00011 0.00009 -0.00001 -0.00003 0.00018 0.00001 -0.00000 0.00000 0.00013 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00004 0.00005 0.00001 -0.00007 -0.00007 -0.00003 -0.00007 0.00004 0.00001 0.00009 0.00010 -0.00004 0.00007 -0.00012 0.00003 -0.00012 0.00003 -0.00001 -0.00004 0.00004 0.00005 -0.00006 0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00001 0.00005 -0.00000 -0.00002 0.00001 -0.00003 0.00005 0.00006 -0.00006 0.00013 0.00001 -0.00013 0.00001 -0.00000 0.00000 0.00014 -0.00003 -0.00001 -0.00003 0.00007 0.00001 0.00011 0.00002 0.00011 0.00002 0.00012 0.00003 -0.00004 0.00012 0.00005 0.00012 0.00012 0.00001 0.00001 0.00019 0.00017 0.00009 0.00007 -0.00030 -0.00029 -0.00020 -0.00019 -0.00027 -0.00028 0.00017 0.00006 -0.00010 0.00010 -0.00001 -0.00018 0.00017 0.00026 0.00025 0.00012 0.00014 0.00007 0.00008 0.00006 0.00007 -0.00010 -0.00007 0.00021 0.00023 0.00002 0.00005 -0.00007 -0.00005 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00005 -0.00009 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00006 -0.00011 0.00000 0.00008 -0.00007 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00000 -0.00008 -0.00004 0.00006 -0.00002 0.00003 -0.00006 0.00001 -0.00010 0.00001 0.00007 0.00005 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00006 -0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00007 0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00008 -0.00004 0.00008 0.00027 0.00009 -0.00004 -0.00008 0.00005 -0.00013 -0.00011 0.00001 0.00004 0.00002 0.00004 0.00002 0.00004 0.00002 -0.00022 -0.00027 -0.00029 -0.00034 0.00019 0.00020 0.00015 0.00016 0.00011 0.00012 0.00010 0.00011 0.00010 0.00008 0.00010 0.00008 -0.00018 -0.00007 0.00005 0.00001 -0.00002 0.00004 -0.00000 -0.00004 -0.00012 -0.00002 -0.00005 -0.00010 -0.00009 -0.00016 -0.00014 -0.00014 -0.00013 -0.00012 -0.00013 -0.00005 -0.00005 -0.00009 -0.00010 0.00019 0.00012 0.00029 0.00022 0.00025 0.00018 -0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00002 0.00003 -0.00010 0.00001 0.00000 0.00001 0.00001 -0.00015 0.00001 0.00001 -0.00010 0.00005 -0.00002 -0.00001 0.00005 0.00011 0.00000 -0.00001 -0.00001 0.00016 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00007 -0.00009 -0.00004 -0.00008 -0.00007 -0.00007 0.00002 0.00017 0.00015 -0.00005 0.00007 -0.00016 0.00001 -0.00014 0.00002 -0.00002 -0.00002 0.00003 0.00012 -0.00010 0.00004 -0.00004 -0.00002 0.00005 0.00005 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00004 0.00007 -0.00006 0.00005 -0.00002 -0.00005 0.00028 0.00009 -0.00004 0.00006 0.00001 -0.00014 -0.00014 0.00009 0.00005 0.00012 0.00006 0.00013 0.00006 0.00013 -0.00019 -0.00031 -0.00017 -0.00029 0.00031 0.00032 0.00015 0.00017 0.00031 0.00029 0.00020 0.00018 -0.00020 -0.00021 -0.00010 -0.00012 -0.00044 -0.00036 0.00023 0.00007 -0.00013 0.00014 -0.00002 -0.00022 0.00005 0.00024 0.00020 0.00002 0.00005 -0.00009 -0.00006 -0.00009 -0.00005 -0.00022 -0.00020 0.00016 0.00018 -0.00007 -0.00005 0.00012 0.00007 0.00028 0.00023 0.00022 0.00017 2.66002 2.65491 2.67053 2.81069 1.95154 1.97448 2.86702 2.78963 1.82450 1.82474 1.86783 1.85709 3.29987 1.85139 1.85595 3.45257 3.42649 3.41449 1.86678 3.35969 3.33352 1.83450 1.82415 1.83346 3.53112 1.84727 1.83378 1.85813 1.82451 1.92495 1.90387 1.88885 1.91929 1.89492 1.93182 2.00827 1.98046 1.88550 1.80414 1.78697 1.84314 1.79451 1.80996 1.82123 2.84223 2.09782 1.85835 2.05943 1.62912 1.89933 1.85053 1.92076 1.83073 1.64319 2.24819 1.73342 1.52429 1.85726 2.23018 1.77590 1.77362 1.70327 1.79940 1.85705 1.86267 1.82992 3.15163 3.12650 3.07013 2.90235 2.91305 2.90401 2.86986 3.07858 3.13663 3.10044 3.19261 3.06474 3.24681 3.18315 3.07364 3.10927 3.00028 -1.09873 0.91076 3.09494 -1.19745 0.98673 -1.29126 0.61492 0.94377 2.84996 -0.43777 1.45600 -2.66816 -0.77439 -1.99549 -0.14883 -0.15887 1.68779 -0.54551 1.38896 -2.40383 -0.46936 0.49309 -1.39181 2.96274 -1.40924 0.45049 -1.49838 0.41282 2.27256 -2.88467 -0.79090 0.98021 1.68098 -2.78766 -0.44558 1.36896 -2.33981 -0.52526 -2.48353 1.84507 -0.01668 -1.97126 1.70757 -0.24701 0.30507 -1.40963 -2.13954 2.42894 2.02658 0.31188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.000767 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.062915e-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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 18 16 17 27 23 19 21 22 24 24 25 27 28 1.4076 1.4049 1.4132 1.4874 1.0327 1.0448 1.5171 1.4763 0.9655 0.9656 0.9884 0.9827 1.7463 0.9797 0.9821 1.8271 1.8132 1.8069 0.9879 1.7778 1.764 0.9708 0.9653 0.9702 1.8685 0.9775 0.9704 0.9833 0.9655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 8 8 8 15 15 17 9 9 14 13 13 13 21 21 22 17 17 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 13 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 20 15 17 27 17 27 27 14 19 19 21 22 24 22 24 24 24 25 25 27 28 28 110.2925 109.084 108.2217 109.9682 108.5701 110.6847 115.0677 113.4716 108.0275 103.375 102.3882 105.6091 102.8215 103.7068 104.3476 162.8381 120.1882 106.4783 117.9925 93.3504 108.823 106.0352 110.0504 104.8941 94.1488 128.8103 99.311 87.3412 106.4111 127.7823 101.7525 101.6182 97.5874 103.0973 106.4004 106.7227 104.8482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 10 10 12 16 20 16 5 5 10 10 12 16 20 6 7 11 14 15 17 24 27 6 7 11 14 15 17 24 12 10 26 18 16 23 23 26 12 10 26 18 16 23 23 22 8 1 1 1 1 1 1 22 8 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.5732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1364 175.9031 166.288 166.9095 166.385 164.4321 176.3924 179.6994 177.6372 182.9249 175.5933 186.0281 182.3888 176.1144 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 15 6 6 6 13 13 13 12 12 12 8 8 15 15 27 27 8 8 15 15 17 17 13 13 21 21 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 13 13 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 20 20 8 17 27 8 17 27 21 22 24 24 25 24 25 24 25 11 28 11 28 11 28 17 25 17 25 17 171.9004 -62.9594 52.1795 177.3197 -68.6125 56.5277 -73.9731 35.2503 54.084 163.3075 -25.1001 83.4042 -152.8833 -44.379 -114.3504 -8.5437 -9.1135 96.6932 -31.2444 79.5938 -137.7237 -26.8854 28.2772 -79.7248 169.7394 -80.7478 25.8187 -85.8589 23.6539 130.2204 -165.2819 -45.3291 56.1501 96.3122 -159.7237 -25.5246 78.4394 -134.0563 -30.0923 -142.2833 105.7263 -0.9649 -112.9553 97.8404 -14.15 17.4724 -80.7699 -122.6025 139.1552 116.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0294311040 PCM SMD-Coulomb. 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-1207.7712 -562.0319 -207.3464 322.2820 83.0294 23.7197 29.3807 -15.4529 -426.9299 -474.7250 -281.0446 -28.0110 33.4712 -20.9721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3791,-1.4206,.0597;-1.5814,-2.1421,.1832;.7101,-2.3022,-.0403;-.4464,-.6041,-1.0918;-.2066,-.5914,1.2824;.7069,-.1165,1.3637;-.9561,.1256,1.4081;2.0939,3.3927,-.461;-4.2888,-.2485,-.3798;-2.0217,1.141,1.5213;-1.7764,1.8076,.834;2.0408,.596,1.4857;2.6365,.036,.9459;-2.8039,.6667,1.1623;1.9198,1.4099,.9495;1.532,2.6173,-.3376;1.7516,1.9926,-1.0708;-3.9534,-.5542,.4724;-3.255,-1.1913,.2517;3.2799,-1.1126,-.321;4.1302,-1.5687,-.3481;2.6002,-1.8028,-.2668;1.9497,.5956,-2.1294;2.555,.0353,-1.6048;1.0822,.1906,-1.9708;-1.211,2.9138,-.3933;-.2301,2.8454,-.398;-1.4884,2.5506,-1.2437; 0.000000 1.407622 0.000000 1.404907 2.308000 0.000000 1.413177 2.297659 2.307995 0.000000 1.487373 2.345854 2.348826 2.386263 0.000000 2.140184 3.276097 2.597849 2.756297 1.032717 0.000000 2.131175 2.652151 3.281597 2.653617 1.044836 1.681084 0.000000 5.436399 6.675083 5.875710 4.777615 4.919764 4.191358 4.844536 0.000000 4.105260 3.351578 5.415081 3.923955 4.421018 5.292860 3.800505 7.348721 0.000000 3.375848 3.572550 4.664529 3.515023 2.520511 3.008542 1.476264 5.092935 3.268775 0.000000 3.601818 4.007692 4.882413 3.360625 2.901765 3.185749 1.957391 4.378171 3.466033 0.988410 0.000000 3.457692 4.723717 3.535373 3.777519 2.549825 1.517146 3.034533 3.407934 6.652598 4.099041 4.057476 0.000000 3.464220 4.807964 3.186037 3.750524 2.930842 1.980216 3.623315 3.679854 7.056832 4.821956 4.756520 0.979710 0.000000 3.384095 3.215923 4.754927 3.500506 2.888469 3.602709 1.941027 5.835664 2.328221 0.982728 1.570168 4.855984 5.481135 0.000000 3.753406 5.045985 4.027745 3.717786 2.938894 1.993092 3.182802 2.439549 6.562328 3.991837 3.719271 0.982118 1.549599 4.786552 0.000000 4.484939 5.711090 4.996553 3.854938 3.992802 3.323955 3.930219 0.965481 6.488215 4.273684 3.601926 2.769269 3.087122 4.985517 1.806881 0.000000 4.179471 5.456885 4.537890 3.402205 4.006082 3.386191 4.118502 1.564958 6.479727 4.656421 4.013596 2.927395 2.945930 5.243825 2.109341 0.987860 0.000000 3.700854 2.868992 5.006675 3.840287 3.833514 4.764843 3.212680 7.281391 0.965608 2.775832 3.232384 6.187018 6.633166 1.813195 6.211208 6.387827 6.435421 0.000000 2.891366 1.925984 4.128129 3.168193 3.273374 4.252996 2.890762 7.080337 1.535148 2.927916 3.393952 5.723801 6.057855 2.117727 5.833619 6.145574 6.078823 0.970772 0.000000 3.691624 4.994654 2.845654 3.839041 3.872713 3.232772 4.739893 4.660864 7.618137 6.048142 5.952078 2.778241 1.827071 6.509899 3.134768 4.119106 3.541215 7.298043 6.560379 0.000000 4.530151 5.764895 3.511387 4.735941 4.735139 4.093730 5.641433 5.364191 8.522006 6.977380 6.905395 3.523418 2.545732 7.440472 3.929588 4.926742 4.343148 8.188217 7.419106 0.965304 0.000000 3.021425 4.219440 1.968017 3.376323 3.427179 3.014455 4.378531 5.223733 7.063135 5.764183 5.779384 3.022961 2.202987 6.111084 3.501953 4.547878 3.971397 6.712292 5.909807 0.970230 1.549957 0.000000 3.778992 5.031148 3.781346 2.873608 4.206987 3.775371 4.602017 3.260032 6.533985 5.421959 4.912669 3.616234 3.200398 5.782515 3.184888 2.733483 1.763966 6.552713 5.995941 2.820967 3.551314 3.105668 0.000000 3.674175 5.004871 3.363868 3.111436 4.044136 3.500096 4.627509 3.576685 6.958441 5.651732 5.277293 3.182737 2.552013 6.064162 2.969390 3.052640 2.182134 6.857257 6.221527 1.868506 2.575502 2.274020 0.977547 0.000000 2.975644 4.144465 3.174834 1.934209 3.585460 3.369543 3.946629 3.681842 5.618942 4.767886 4.318926 3.609725 3.308582 5.014499 3.273526 2.959408 2.122566 5.646373 5.065614 3.041356 3.875335 3.030125 0.970400 1.525515 0.000000 4.436662 5.102112 5.569752 3.667165 4.012799 3.993413 3.329206 3.340046 4.412860 2.732359 1.746298 4.413202 4.987793 3.163379 3.723746 2.759546 3.175577 4.505255 4.630957 6.031967 6.972998 6.065260 4.286929 4.892446 3.893957 0.000000 4.293101 5.199955 5.245050 3.525282 3.825676 3.571315 3.344617 2.388340 5.103550 3.130343 2.232948 3.710124 4.232772 3.715710 2.915211 1.777846 2.259836 5.116481 5.086012 5.290714 6.204754 5.443710 3.579203 4.136398 3.353169 0.983286 0.000000 4.324326 4.905739 5.461849 3.325812 4.230378 4.327932 3.632621 3.762249 4.052590 3.149122 2.225311 4.870849 5.304017 3.326992 4.210364 3.154136 3.292241 4.319859 4.399870 6.083334 7.024197 6.051725 4.052999 4.775595 3.564582 0.965490 1.544533 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5128,-1.4012,-.1164;-1.7715,-2.0166,-.2517;.5005,-2.3725,-.057;-.2962,-.5448,-1.2194;-.5059,-.6311,1.156;.4115,-.2423,1.4272;-1.2049,.1452,1.1764;2.3969,3.1875,.0623;-4.1621,.1277,-1.2108;-2.1868,1.2471,1.1407;-1.7634,1.9113,.5437;1.7523,.3444,1.8273;2.3912,-.2484,1.3799;-2.9236,.8562,.6211;1.8006,1.1829,1.3183;1.7608,2.4615,.0422;2.0625,1.8441,-.6675;-4.0185,-.2344,-.3273;-3.3452,-.9235,-.4464;3.1654,-1.4076,.1987;3.9657,-1.9364,.3064;2.4338,-2.036,.0931;2.3415,.4704,-1.7383;2.7901,-.1583,-1.1392;1.4297,.1392,-1.7621;-.8897,3.0024,-.5031;.0658,2.8473,-.3305;-1.0312,2.6934,-1.4068; 0.6641352 0.4778159 0.3544906 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.61D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 2.75343327e+00 6.80868004e-01 -1.08977975e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001156609 0.003975907 0.006904872 -0.010194748 -0.003273053 0.001281207 0.009229157 -0.005537269 -0.000194805 0.001116546 0.006866978 -0.007522394 0.000442251 0.000593668 0.001485849 -0.003295377 -0.001941897 -0.001268882 0.002630542 -0.003616965 -0.001375094 0.001114606 0.002433745 0.000152572 -0.001995702 0.001841961 -0.002787083 -0.001944306 0.002513573 0.001771611 -0.000056193 0.000186630 0.000642358 0.001625371 0.000901729 0.002126065 0.001746922 -0.001222623 -0.001479403 -0.000332332 0.000299255 0.000081503 -0.000386220 0.001449951 -0.000741300 -0.000993911 -0.000116363 0.001277997 0.000399701 -0.000046716 -0.000481146 -0.001236615 0.001000571 0.002660957 0.003432979 -0.004406213 -0.000845893 -0.000768858 0.002980873 0.000394022 0.002743081 -0.000265418 0.000087891 -0.003251179 -0.003488769 -0.000365260 0.001089937 0.002011448 -0.001325712 0.001668903 -0.002041507 0.002218723 -0.003682800 -0.001829119 -0.001183934 -0.001743513 0.002229681 0.000866576 0.002665650 0.000007616 0.000370143 -0.001180502 -0.001507673 -0.002751439 0.010194748 0.002772498 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558964184591 -936.558964454995 -0.000000270404 -936.558964453823 0.000000001172 -936.558964458701 -0.000000004878 -936.558964458693 0.000000000009 -936.558964459 5 9.335105934914e+02 -4.117532681573e+03 1.298556154945e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22154.100S Fri May 5 10:37:26 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.951025 -0.436502 -0.424856 -0.405539 -0.959253 0.576660 0.595874 0.343737 0.310804 -0.899384 0.452520 -0.758760 0.379600 0.450335 0.391708 -0.769633 0.426326 -0.611747 0.321141 -0.667116 0.363815 0.320072 -0.654872 0.381727 0.301431 -0.661364 0.390815 0.291436 -0.00000 -24.65692 -24.65655 -24.65433 -19.16197 -19.14194 -19.13349 -19.13323 -19.12890 -19.12595 -19.12541 -19.12432 -6.87471 -1.21305 -1.17034 -1.16734 -1.06277 -1.03405 -1.02664 -1.02481 -1.01692 -1.01326 -1.00515 -1.00240 -0.59726 -0.57837 -0.55648 -0.54724 -0.54415 -0.54142 -0.53460 -0.53220 -0.53069 -0.52408 -0.51109 -0.50468 -0.44166 -0.43838 -0.43312 -0.43142 -0.42052 -0.41253 -0.40959 -0.40457 -0.40303 -0.39888 -0.38891 -0.38256 -0.37892 -0.37192 -0.33846 -0.33595 -0.33128 -0.33050 -0.32643 -0.32356 -0.32232 -0.00509 0.01513 0.02422 0.03591 0.05747 0.06591 0.08095 0.08844 0.09551 0.10082 0.11518 0.12607 0.13317 0.13504 0.14460 0.14756 0.15120 0.15691 0.16498 0.16723 0.17246 0.17540 0.18403 0.18785 0.19705 0.20271 0.20622 0.20944 0.21357 0.21862 0.22408 0.23130 0.23551 0.23827 0.24935 0.25145 0.25716 0.26580 0.27255 0.27383 0.27669 0.27829 0.28467 0.28585 0.28817 0.29731 0.30139 0.30382 0.31215 0.31766 0.33587 0.34431 0.34971 0.35970 0.36445 0.37348 0.38907 0.39996 0.42166 0.44132 0.44668 0.45841 0.47064 0.48223 0.48887 0.50314 0.51631 0.52195 0.52475 0.53979 0.54368 0.54899 0.55458 0.57260 0.57574 0.58780 0.59105 0.59877 0.61496 0.63374 0.63989 0.65172 0.65712 0.66433 0.68496 0.69226 0.71937 0.77932 0.93128 0.95195 0.96283 0.96550 0.96964 0.97450 0.98556 0.99161 1.00343 1.01322 1.01750 1.02818 1.03787 1.04934 1.05601 1.06073 1.06461 1.08224 1.08605 1.09174 1.10427 1.11768 1.12829 1.13025 1.15869 1.16832 1.23377 1.25281 1.25527 1.26620 1.27901 1.28634 1.28857 1.29988 1.31170 1.32709 1.33419 1.34143 1.34641 1.35650 1.36413 1.37419 1.38597 1.39059 1.39964 1.41350 1.41912 1.43112 1.45266 1.45704 1.46660 1.48189 1.48698 1.50676 1.51877 1.54736 1.56301 1.57645 1.58234 1.58827 1.59557 1.61786 1.62403 1.63335 1.65242 1.66745 1.67932 1.69701 1.71397 1.72049 1.73802 1.75301 1.77073 1.80210 1.82987 1.84701 1.86914 1.97760 2.00749 2.02673 2.02959 2.03536 2.04589 2.10651 2.13162 2.16876 2.19594 2.20348 2.21292 2.26770 2.28275 2.30476 2.31087 2.35097 2.36989 2.38525 2.40085 2.41195 2.47031 2.48442 2.52890 2.58233 2.59419 2.62488 2.67713 2.68337 2.70694 2.71329 2.72593 2.76711 2.78764 2.79711 2.83700 2.86995 2.91049 2.95893 3.07684 3.08016 3.08616 3.09911 3.10682 3.11731 3.12770 3.13498 3.14296 3.14974 3.16263 3.16758 3.17867 3.18675 3.23458 3.27344 3.30305 3.30912 3.32243 3.32571 3.33261 3.34536 3.37274 3.45666 3.59254 3.67028 3.69445 3.69859 3.70497 3.71208 3.73886 3.77633 3.79226 3.80345 3.81780 3.82482 3.83390 3.84120 3.87713 3.89347 3.90631 3.90871 3.91950 3.92447 3.93234 3.93687 3.94524 3.95607 3.96922 4.08181 4.23565 4.24713 4.38543 4.64732 4.65920 4.99229 5.00035 5.00294 5.02495 5.02666 5.04727 5.07301 5.11124 5.35602 5.39131 5.40397 5.40823 5.42787 5.44221 5.48288 5.56058 5.62445 5.62979 5.65211 5.66851 5.67217 5.70979 5.71892 5.78669 6.30715 6.32678 6.38061 6.41052 6.43380 6.45516 6.50030 6.62563 6.67711 14.54921 49.87807 49.89074 49.90678 49.90999 49.92149 49.93614 49.95953 49.98185 66.82288 66.84481 66.85087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.943380 -0.409204 -0.410519 -0.404514 -0.920692 0.585875 0.590620 0.347151 0.314911 -0.868021 0.449973 -0.755370 0.376159 0.426673 0.388139 -0.755866 0.404599 -0.643258 0.316550 -0.696346 0.378533 0.324332 -0.652852 0.361732 0.298744 -0.679413 0.394199 0.294487 -0.00000 2.59667637e+00 6.89535238e-01 -1.24292238e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6001 1.7526 -3.1592 7.5242 -63.5474 -77.5151 -84.9866 -4.9294 15.4113 -6.0989 11.8023 -2.1654 -9.6369 -4.9294 15.4113 -6.0989 111.0135 -2.6948 -22.4587 73.6249 -14.6661 -27.0498 -30.8549 -2.7602 -7.0639 9.8505 -1842.8455 -1315.4296 -573.4890 -166.3386 218.6926 85.7458 -12.2097 54.1650 -20.1960 -394.2357 -443.6550 -283.0596 -33.2166 28.6986 -14.0917 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5589645 5.857E-9 1.16E-5 13.0696171,-2.4967293,-10.5728878,-2.8620149,8.1819915,-3.3442426 C01 [X(B1F3H16O8)] 2.2515713 0.8369403 -1.730029 0.000014379 0.000011683 0.000016682 0.000010089 -0.000014960 -0.000011755 0.000010849 -0.000002486 -0.000015042 0.000003081 0.000004900 -0.000010265 0.000006306 -0.000011310 -0.000000819 0.000009490 -0.000000872 -0.000015350 -0.000011267 -0.000002813 -0.000006138 -0.000016008 0.000009509 0.000006349 0.000003284 -0.000020492 0.000004291 0.000007078 -0.000025495 0.000019055 -0.000006028 -0.000012972 0.000004814 0.000019081 -0.000000329 0.000012636 -0.000010519 0.000001219 -0.000013124 -0.000002137 -0.000014485 -0.000004360 -0.000014213 0.000007774 -0.000007483 -0.000000055 0.000008853 0.000018682 -0.000008645 0.000012438 0.000006888 0.000004934 -0.000020412 0.000001080 0.000005380 -0.000013930 -0.000003400 0.000010344 0.000001857 0.000004010 0.000005456 0.000025479 -0.000013430 0.000013263 0.000020014 -0.000018467 -0.000007228 0.000012953 0.000007919 -0.000006788 0.000021869 -0.000012144 0.000002846 0.000012002 -0.000003353 -0.000009441 -0.000005398 0.000011456 -0.000024208 -0.000004364 0.000009193 -0.000009321 -0.000000232 0.000012078 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3791,-1.4206,.0597;-1.5814,-2.1421,.1832;.7101,-2.3022,-.0403;-.4464,-.6041,-1.0918;-.2066,-.5914,1.2824;.7069,-.1165,1.3637;-.9561,.1256,1.4081;2.0939,3.3927,-.461;-4.2888,-.2485,-.3798;-2.0217,1.141,1.5213;-1.7764,1.8076,.834;2.0408,.596,1.4857;2.6365,.036,.9459;-2.8039,.6667,1.1623;1.9198,1.4099,.9495;1.532,2.6173,-.3376;1.7516,1.9926,-1.0708;-3.9534,-.5542,.4724;-3.255,-1.1913,.2517;3.2799,-1.1126,-.321;4.1302,-1.5687,-.3481;2.6002,-1.8028,-.2668;1.9497,.5956,-2.1294;2.555,.0353,-1.6048;1.0822,.1906,-1.9708;-1.211,2.9138,-.3933;-.2301,2.8454,-.398;-1.4884,2.5506,-1.2437; Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization 8h2O-BF3/ CONF2 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3791,-1.4206,.0597;-1.5814,-2.1421,.1832;.7101,-2.3022,-.0403;-.4464,-.6041,-1.0918;-.2066,-.5914,1.2824;.7069,-.1165,1.3637;-.9561,.1256,1.4081;2.0939,3.3927,-.461;-4.2888,-.2485,-.3798;-2.0217,1.141,1.5213;-1.7764,1.8076,.834;2.0408,.596,1.4857;2.6365,.036,.9459;-2.8039,.6667,1.1623;1.9198,1.4099,.9495;1.532,2.6173,-.3376;1.7516,1.9926,-1.0708;-3.9534,-.5542,.4724;-3.255,-1.1913,.2517;3.2799,-1.1126,-.321;4.1302,-1.5687,-.3481;2.6002,-1.8028,-.2668;1.9497,.5956,-2.1294;2.555,.0353,-1.6048;1.0822,.1906,-1.9708;-1.211,2.9138,-.3933;-.2301,2.8454,-.398;-1.4884,2.5506,-1.2437; Optimization 8h2O-BF3/ CONF2 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF2/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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 18 16 17 27 23 19 21 22 24 24 25 27 28 1.4076 1.4049 1.4132 1.4874 1.0327 1.0448 1.5171 1.4763 0.9655 0.9656 0.9884 0.9827 1.7463 0.9797 0.9821 1.8271 1.8132 1.8069 0.9879 1.7778 1.764 0.9708 0.9653 0.9702 1.8685 0.9775 0.9704 0.9833 0.9655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 8 8 8 15 15 17 9 9 14 13 13 13 21 21 22 17 17 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 13 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 20 15 17 27 17 27 27 14 19 19 21 22 24 22 24 24 24 25 25 27 28 28 110.2925 109.084 108.2217 109.9682 108.5701 110.6847 115.0677 113.4716 108.0275 103.375 102.3882 105.6091 102.8215 103.7068 104.3476 162.8381 120.1882 106.4783 117.9925 93.3504 108.823 106.0352 110.0504 104.8941 94.1488 128.8103 99.311 87.3412 106.4111 127.7823 101.7525 101.6182 97.5874 103.0973 106.4004 106.7227 104.8482 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 10 10 12 16 20 16 5 5 10 10 12 16 20 16 6 7 11 14 15 17 24 27 6 7 11 14 15 17 24 27 12 10 26 18 16 23 23 26 12 10 26 18 16 23 23 26 22 8 1 1 1 1 1 1 22 8 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.5732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1364 175.9031 166.288 166.9095 166.385 164.4321 176.3924 179.6994 177.6372 182.9249 175.5933 186.0281 182.3888 176.1144 178.1434 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 15 6 6 6 13 13 13 12 12 12 8 8 15 15 27 27 8 8 15 15 17 17 13 13 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 13 13 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 20 20 8 17 27 8 17 27 21 22 24 24 25 24 25 24 25 11 28 11 28 11 28 17 25 17 25 17 25 171.9004 -62.9594 52.1795 177.3197 -68.6125 56.5277 -73.9731 35.2503 54.084 163.3075 -25.1001 83.4042 -152.8833 -44.379 -114.3504 -8.5437 -9.1135 96.6932 -31.2444 79.5938 -137.7237 -26.8854 28.2772 -79.7248 169.7394 -80.7478 25.8187 -85.8589 23.6539 130.2204 -165.2819 -45.3291 56.1501 96.3122 -159.7237 -25.5246 78.4394 -134.0563 -30.0923 -142.2833 105.7263 -0.9649 -112.9553 97.8404 -14.15 17.4724 -80.7699 -122.6025 139.1552 116.1019 17.8596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00056 0.00112 0.00170 0.00186 0.00199 0.00231 0.00265 0.00381 0.00423 0.00508 0.00640 0.00703 0.00718 0.00771 0.00873 0.00901 0.00948 0.01002 0.01070 0.01174 0.01205 0.01255 0.01346 0.01395 0.01424 0.01434 0.01535 0.01752 0.01798 0.01925 0.02021 0.02041 0.02249 0.02260 0.02518 0.02608 0.02771 0.03130 0.03736 0.03930 0.04339 0.04750 0.05649 0.05714 0.06037 0.06205 0.06840 0.07037 0.07844 0.08266 0.09548 0.10119 0.14571 0.17830 0.19435 0.24518 0.26633 0.27852 0.29771 0.33256 0.38515 0.41150 0.42259 0.43605 0.44448 0.45559 0.46178 0.47451 0.47658 0.49837 0.49987 0.50084 0.52555 0.52600 0.52620 0.52714 0.63790 Angle between quadratic step and forces= 67.83 degrees. 1 2 0.00071630 0.00000036 0.00000038 0.00000011 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 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 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 2.66002 2.65489 2.67052 2.81073 1.95155 1.97445 2.86699 2.78973 1.82450 1.82473 1.86782 1.85709 3.30002 1.85138 1.85593 3.45266 3.42644 3.41451 1.86678 3.35964 3.33341 1.83449 1.82416 1.83347 3.53096 1.84730 1.83379 1.85814 1.82451 1.92497 1.90388 1.88882 1.91931 1.89491 1.93181 2.00831 1.98045 1.88543 1.80423 1.78701 1.84323 1.79457 1.81003 1.82121 2.84206 2.09768 1.85840 2.05936 1.62927 1.89932 1.85066 1.92074 1.83075 1.64321 2.24816 1.73330 1.52439 1.85722 2.23022 1.77592 1.77357 1.70322 1.79939 1.85704 1.86266 1.82995 3.15160 3.12652 3.07009 2.90227 2.91312 2.90397 2.86988 3.07863 3.13635 3.10035 3.19264 3.06468 3.24680 3.18328 3.07378 3.10919 3.00023 -1.09885 0.91070 3.09481 -1.19751 0.98659 -1.29107 0.61523 0.94394 2.85025 -0.43808 1.45568 -2.66832 -0.77456 -1.99579 -0.14912 -0.15906 1.68761 -0.54532 1.38917 -2.40373 -0.46924 0.49353 -1.39146 2.96251 -1.40931 0.45062 -1.49852 0.41284 2.27277 -2.88471 -0.79114 0.98000 1.68097 -2.78771 -0.44549 1.36903 -2.33972 -0.52521 -2.48331 1.84527 -0.01684 -1.97144 1.70764 -0.24696 0.30495 -1.40970 -2.13982 2.42872 2.02636 0.31171 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 -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 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00012 -0.00015 -0.00003 0.00024 0.00016 -0.00078 -0.00000 -0.00000 0.00003 0.00003 -0.00027 0.00002 0.00001 -0.00079 -0.00021 -0.00015 0.00002 0.00045 -0.00023 -0.00000 -0.00001 -0.00004 0.00061 -0.00004 0.00001 -0.00004 -0.00000 -0.00003 -0.00010 0.00005 -0.00005 0.00011 0.00002 0.00000 0.00003 0.00021 0.00010 0.00010 -0.00003 -0.00030 -0.00024 0.00002 0.00108 0.00076 -0.00005 -0.00011 -0.00046 0.00038 -0.00095 0.00016 -0.00001 0.00012 0.00022 0.00067 -0.00060 0.00007 -0.00017 -0.00006 0.00017 0.00042 -0.00001 -0.00022 0.00033 0.00000 -0.00006 0.00022 0.00006 0.00002 0.00009 0.00014 -0.00025 -0.00006 0.00027 0.00017 0.00010 -0.00039 -0.00004 0.00004 -0.00016 0.00003 -0.00052 -0.00020 -0.00058 -0.00026 -0.00061 -0.00029 -0.00060 -0.00054 -0.00030 -0.00024 0.00126 0.00113 0.00093 0.00080 0.00027 0.00033 0.00044 0.00050 -0.00012 -0.00007 -0.00029 -0.00023 -0.00084 -0.00048 0.00060 0.00038 -0.00074 0.00025 0.00003 -0.00110 -0.00064 0.00029 0.00013 -0.00014 -0.00004 -0.00075 -0.00065 -0.00103 -0.00093 -0.00118 -0.00145 0.00046 0.00019 -0.00027 -0.00054 0.00077 0.00036 0.00139 0.00098 0.00137 0.00096 0.00005 -0.00002 0.00012 -0.00015 -0.00003 0.00024 0.00016 -0.00078 -0.00000 -0.00000 0.00003 0.00003 -0.00027 0.00002 0.00001 -0.00079 -0.00021 -0.00015 0.00002 0.00045 -0.00023 -0.00000 -0.00001 -0.00004 0.00061 -0.00004 0.00001 -0.00003 -0.00000 -0.00003 -0.00010 0.00005 -0.00005 0.00011 0.00002 0.00000 0.00003 0.00021 0.00010 0.00010 -0.00003 -0.00030 -0.00024 0.00002 0.00108 0.00076 -0.00005 -0.00011 -0.00046 0.00038 -0.00095 0.00016 -0.00001 0.00012 0.00022 0.00067 -0.00060 0.00007 -0.00017 -0.00006 0.00017 0.00042 -0.00001 -0.00022 0.00033 0.00000 -0.00006 0.00022 0.00006 0.00002 0.00009 0.00014 -0.00025 -0.00006 0.00027 0.00017 0.00010 -0.00039 -0.00004 0.00004 -0.00016 0.00003 -0.00052 -0.00020 -0.00058 -0.00026 -0.00061 -0.00029 -0.00060 -0.00054 -0.00030 -0.00024 0.00126 0.00113 0.00093 0.00080 0.00027 0.00033 0.00044 0.00050 -0.00012 -0.00007 -0.00029 -0.00023 -0.00084 -0.00048 0.00060 0.00038 -0.00074 0.00025 0.00003 -0.00110 -0.00064 0.00029 0.00013 -0.00014 -0.00004 -0.00075 -0.00065 -0.00103 -0.00093 -0.00118 -0.00145 0.00046 0.00019 -0.00027 -0.00054 0.00077 0.00036 0.00139 0.00098 0.00137 0.00096 2.66007 2.65487 2.67064 2.81058 1.95152 1.97470 2.86715 2.78896 1.82450 1.82473 1.86785 1.85711 3.29975 1.85141 1.85594 3.45188 3.42623 3.41436 1.86680 3.36009 3.33318 1.83449 1.82415 1.83343 3.53157 1.84725 1.83380 1.85811 1.82451 1.92494 1.90377 1.88888 1.91926 1.89502 1.93183 2.00831 1.98048 1.88565 1.80433 1.78711 1.84319 1.79427 1.80978 1.82123 2.84314 2.09844 1.85835 2.05925 1.62881 1.89969 1.84971 1.92091 1.83074 1.64332 2.24838 1.73398 1.52379 1.85730 2.23005 1.77586 1.77374 1.70364 1.79938 1.85682 1.86299 1.82995 3.15154 3.12674 3.07015 2.90229 2.91321 2.90411 2.86963 3.07857 3.13662 3.10052 3.19274 3.06429 3.24676 3.18332 3.07362 3.10921 2.99970 -1.09905 0.91012 3.09455 -1.19812 0.98631 -1.29167 0.61469 0.94364 2.85001 -0.43682 1.45681 -2.66739 -0.77376 -1.99552 -0.14878 -0.15862 1.68812 -0.54544 1.38910 -2.40402 -0.46947 0.49269 -1.39194 2.96312 -1.40894 0.44988 -1.49827 0.41287 2.27168 -2.88536 -0.79085 0.98014 1.68082 -2.78774 -0.44624 1.36838 -2.34075 -0.52614 -2.48449 1.84382 -0.01638 -1.97125 1.70736 -0.24751 0.30572 -1.40934 -2.13843 2.42970 2.02773 0.31267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.002587 0.000716 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.528336e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 948.9260665568 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0303667748 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.407622 0.000000 1.404907 2.308000 0.000000 1.413177 2.297659 2.307995 0.000000 1.487373 2.345854 2.348826 2.386263 0.000000 2.140184 3.276097 2.597849 2.756297 1.032717 0.000000 2.131175 2.652151 3.281597 2.653617 1.044836 1.681084 0.000000 5.436399 6.675083 5.875710 4.777615 4.919764 4.191358 4.844536 0.000000 4.105260 3.351578 5.415081 3.923955 4.421018 5.292860 3.800505 7.348721 0.000000 3.375848 3.572550 4.664529 3.515023 2.520511 3.008542 1.476264 5.092935 3.268775 0.000000 3.601818 4.007692 4.882413 3.360625 2.901765 3.185749 1.957391 4.378171 3.466033 0.988410 0.000000 3.457692 4.723717 3.535373 3.777519 2.549825 1.517146 3.034533 3.407934 6.652598 4.099041 4.057476 0.000000 3.464220 4.807964 3.186037 3.750524 2.930842 1.980216 3.623315 3.679854 7.056832 4.821956 4.756520 0.979710 0.000000 3.384095 3.215923 4.754927 3.500506 2.888469 3.602709 1.941027 5.835664 2.328221 0.982728 1.570168 4.855984 5.481135 0.000000 3.753406 5.045985 4.027745 3.717786 2.938894 1.993092 3.182802 2.439549 6.562328 3.991837 3.719271 0.982118 1.549599 4.786552 0.000000 4.484939 5.711090 4.996553 3.854938 3.992802 3.323955 3.930219 0.965481 6.488215 4.273684 3.601926 2.769269 3.087122 4.985517 1.806881 0.000000 4.179471 5.456885 4.537890 3.402205 4.006082 3.386191 4.118502 1.564958 6.479727 4.656421 4.013596 2.927395 2.945930 5.243825 2.109341 0.987860 0.000000 3.700854 2.868992 5.006675 3.840287 3.833514 4.764843 3.212680 7.281391 0.965608 2.775832 3.232384 6.187018 6.633166 1.813195 6.211208 6.387827 6.435421 0.000000 2.891366 1.925984 4.128129 3.168193 3.273374 4.252996 2.890762 7.080337 1.535148 2.927916 3.393952 5.723801 6.057855 2.117727 5.833619 6.145574 6.078823 0.970772 0.000000 3.691624 4.994654 2.845654 3.839041 3.872713 3.232772 4.739893 4.660864 7.618137 6.048142 5.952078 2.778241 1.827071 6.509899 3.134768 4.119106 3.541215 7.298043 6.560379 0.000000 4.530151 5.764895 3.511387 4.735941 4.735139 4.093730 5.641433 5.364191 8.522006 6.977380 6.905395 3.523418 2.545732 7.440472 3.929588 4.926742 4.343148 8.188217 7.419106 0.965304 0.000000 3.021425 4.219440 1.968017 3.376323 3.427179 3.014455 4.378531 5.223733 7.063135 5.764183 5.779384 3.022961 2.202987 6.111084 3.501953 4.547878 3.971397 6.712292 5.909807 0.970230 1.549957 0.000000 3.778992 5.031148 3.781346 2.873608 4.206987 3.775371 4.602017 3.260032 6.533985 5.421959 4.912669 3.616234 3.200398 5.782515 3.184888 2.733483 1.763966 6.552713 5.995941 2.820967 3.551314 3.105668 0.000000 3.674175 5.004871 3.363868 3.111436 4.044136 3.500096 4.627509 3.576685 6.958441 5.651732 5.277293 3.182737 2.552013 6.064162 2.969390 3.052640 2.182134 6.857257 6.221527 1.868506 2.575502 2.274020 0.977547 0.000000 2.975644 4.144465 3.174834 1.934209 3.585460 3.369543 3.946629 3.681842 5.618942 4.767886 4.318926 3.609725 3.308582 5.014499 3.273526 2.959408 2.122566 5.646373 5.065614 3.041356 3.875335 3.030125 0.970400 1.525515 0.000000 4.436662 5.102112 5.569752 3.667165 4.012799 3.993413 3.329206 3.340046 4.412860 2.732359 1.746298 4.413202 4.987793 3.163379 3.723746 2.759546 3.175577 4.505255 4.630957 6.031967 6.972998 6.065260 4.286929 4.892446 3.893957 0.000000 4.293101 5.199955 5.245050 3.525282 3.825676 3.571315 3.344617 2.388340 5.103550 3.130343 2.232948 3.710124 4.232772 3.715710 2.915211 1.777846 2.259836 5.116481 5.086012 5.290714 6.204754 5.443710 3.579203 4.136398 3.353169 0.983286 0.000000 4.324326 4.905739 5.461849 3.325812 4.230378 4.327932 3.632621 3.762249 4.052590 3.149122 2.225311 4.870849 5.304017 3.326992 4.210364 3.154136 3.292241 4.319859 4.399870 6.083334 7.024197 6.051725 4.052999 4.775595 3.564582 0.965490 1.544533 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5128,-1.4012,-.1164;-1.7715,-2.0166,-.2517;.5005,-2.3725,-.057;-.2962,-.5448,-1.2194;-.5059,-.6311,1.156;.4115,-.2423,1.4272;-1.2049,.1452,1.1764;2.3969,3.1875,.0623;-4.1621,.1277,-1.2108;-2.1868,1.2471,1.1407;-1.7634,1.9113,.5437;1.7523,.3444,1.8273;2.3912,-.2484,1.3799;-2.9236,.8562,.6211;1.8006,1.1829,1.3183;1.7608,2.4615,.0422;2.0625,1.8441,-.6675;-4.0185,-.2344,-.3273;-3.3452,-.9235,-.4464;3.1654,-1.4076,.1987;3.9657,-1.9364,.3064;2.4338,-2.036,.0931;2.3415,.4704,-1.7383;2.7901,-.1583,-1.1392;1.4297,.1392,-1.7621;-.8897,3.0024,-.5031;.0658,2.8473,-.3305;-1.0312,2.6934,-1.4068; 0.6641352 0.4778159 0.3544906 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.61D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558964458693 -936.558964459 1 9.335106127630e+02 -4.117532673594e+03 1.298556127694e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.01D+01 9.75D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.77D+00 1.42D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.16D-02 1.72D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.38D-05 9.43D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.80D-07 3.50D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.13D-10 1.24D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.81D-13 3.42D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.06D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.895 -1.168 105.471 2.225 -0.237 98.239 103.388 -1.066 99.316 2.446 -0.583 92.479 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7680S Fri May 5 10:53:27 2023 -24.65692 -24.65655 -24.65433 -19.16197 -19.14194 -19.13349 -19.13323 -19.12891 -19.12595 -19.12541 -19.12432 -6.87471 -1.21305 -1.17034 -1.16734 -1.06277 -1.03405 -1.02664 -1.02481 -1.01692 -1.01326 -1.00515 -1.00240 -0.59726 -0.57837 -0.55648 -0.54724 -0.54415 -0.54142 -0.53460 -0.53220 -0.53069 -0.52408 -0.51109 -0.50468 -0.44166 -0.43838 -0.43312 -0.43142 -0.42052 -0.41253 -0.40959 -0.40457 -0.40303 -0.39888 -0.38891 -0.38256 -0.37892 -0.37192 -0.33846 -0.33595 -0.33128 -0.33050 -0.32643 -0.32356 -0.32232 -0.00509 0.01513 0.02422 0.03591 0.05747 0.06591 0.08095 0.08844 0.09551 0.10082 0.11518 0.12607 0.13317 0.13504 0.14460 0.14756 0.15120 0.15691 0.16498 0.16723 0.17246 0.17540 0.18403 0.18785 0.19705 0.20271 0.20622 0.20944 0.21357 0.21862 0.22408 0.23130 0.23551 0.23827 0.24935 0.25145 0.25716 0.26580 0.27255 0.27383 0.27669 0.27829 0.28467 0.28585 0.28817 0.29731 0.30139 0.30382 0.31215 0.31766 0.33587 0.34431 0.34971 0.35970 0.36445 0.37348 0.38907 0.39996 0.42166 0.44132 0.44668 0.45841 0.47064 0.48223 0.48887 0.50314 0.51631 0.52195 0.52475 0.53979 0.54368 0.54899 0.55458 0.57260 0.57574 0.58780 0.59105 0.59877 0.61496 0.63374 0.63989 0.65172 0.65712 0.66433 0.68496 0.69226 0.71937 0.77932 0.93128 0.95195 0.96283 0.96550 0.96964 0.97450 0.98556 0.99161 1.00343 1.01322 1.01750 1.02818 1.03787 1.04934 1.05601 1.06073 1.06461 1.08224 1.08605 1.09174 1.10427 1.11768 1.12829 1.13025 1.15869 1.16832 1.23377 1.25281 1.25527 1.26620 1.27901 1.28634 1.28857 1.29988 1.31170 1.32709 1.33419 1.34143 1.34641 1.35650 1.36412 1.37419 1.38597 1.39059 1.39964 1.41350 1.41912 1.43112 1.45266 1.45704 1.46660 1.48189 1.48698 1.50676 1.51877 1.54736 1.56301 1.57645 1.58234 1.58827 1.59557 1.61786 1.62403 1.63335 1.65242 1.66745 1.67932 1.69701 1.71397 1.72049 1.73802 1.75301 1.77073 1.80210 1.82987 1.84701 1.86914 1.97760 2.00749 2.02673 2.02959 2.03536 2.04589 2.10651 2.13162 2.16876 2.19594 2.20348 2.21292 2.26770 2.28275 2.30476 2.31087 2.35097 2.36989 2.38525 2.40085 2.41195 2.47031 2.48442 2.52890 2.58233 2.59420 2.62488 2.67713 2.68337 2.70694 2.71329 2.72593 2.76711 2.78764 2.79711 2.83700 2.86995 2.91049 2.95893 3.07684 3.08016 3.08616 3.09911 3.10682 3.11731 3.12770 3.13498 3.14296 3.14974 3.16263 3.16758 3.17867 3.18675 3.23458 3.27344 3.30305 3.30912 3.32243 3.32571 3.33261 3.34536 3.37274 3.45666 3.59254 3.67028 3.69445 3.69859 3.70497 3.71208 3.73886 3.77633 3.79226 3.80345 3.81780 3.82482 3.83390 3.84120 3.87713 3.89347 3.90631 3.90871 3.91950 3.92447 3.93234 3.93687 3.94524 3.95607 3.96922 4.08181 4.23565 4.24713 4.38543 4.64732 4.65920 4.99229 5.00035 5.00294 5.02495 5.02666 5.04727 5.07301 5.11124 5.35602 5.39131 5.40397 5.40823 5.42787 5.44221 5.48288 5.56058 5.62445 5.62979 5.65211 5.66851 5.67217 5.70979 5.71892 5.78669 6.30715 6.32678 6.38061 6.41052 6.43380 6.45516 6.50030 6.62563 6.67711 14.54921 49.87808 49.89074 49.90678 49.90999 49.92149 49.93614 49.95953 49.98185 66.82288 66.84481 66.85087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.943380 -0.409205 -0.410519 -0.404514 -0.920692 0.585875 0.590620 0.347151 0.314911 -0.868022 0.449973 -0.755370 0.376159 0.426674 0.388139 -0.755867 0.404599 -0.643257 0.316550 -0.696346 0.378533 0.324332 -0.652853 0.361732 0.298744 -0.679413 0.394199 0.294487 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.943380 -0.409205 -0.410519 -0.404514 0.255803 0.008625 0.008928 -0.004117 -0.011797 0.006519 0.007624 0.009273 0.00000 2.59667633e+00 6.89535119e-01 -1.24292224e+00 1.09894773e+02 -1.16787145e+00 1.05471464e+02 2.22520565e+00 -2.36534574e-01 9.82391877e+01 -15.2244 -0.0010 -0.0006 -0.0004 6.7327 18.9313 30.2277 35.7787 51.8386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5427 34.2403 51.7215 55.1892 63.3920 68.5007 82.1342 96.5504 107.1699 110.8544 124.4766 144.6352 164.9715 184.0039 190.7229 203.1569 213.5033 222.4352 231.8470 246.0675 250.2013 255.9910 270.8307 274.3417 287.7403 306.8814 316.5897 351.8205 363.6771 372.4576 413.3095 455.2750 469.3693 484.8553 498.1522 505.0492 516.6131 532.1337 578.7430 643.0098 654.4611 707.2686 722.0216 740.3013 796.3470 817.8105 839.6848 866.6509 950.2663 988.9268 1008.3494 1106.8915 1204.8161 1361.4578 1577.0578 1601.7979 1602.0174 1629.4655 1657.0973 1662.5790 1664.6235 1770.8253 2251.8332 2545.1857 3319.2572 3334.1990 3432.6587 3451.5590 3477.0187 3522.5533 3566.1831 3709.4325 3715.6998 3729.4986 3824.7625 3826.6560 3835.0064 3843.1505 6.6869 6.4353 5.2866 9.3607 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0.121403e+09 8.084231 18.614630 0.258766e+07 6.412907 14.766264 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6001 1.7526 -3.1592 7.5242 -63.5474 -77.5150 -84.9866 -4.9295 15.4113 -6.0989 11.8023 -2.1654 -9.6369 -4.9295 15.4113 -6.0989 111.0136 -2.6948 -22.4587 73.6250 -14.6660 -27.0498 -30.8549 -2.7602 -7.0639 9.8505 -1842.8452 -1315.4294 -573.4889 -166.3386 218.6925 85.7458 -12.2097 54.1650 -20.1960 -394.2357 -443.6550 -283.0596 -33.2166 28.6986 -14.0917 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5589645 4.195E-9 1.16E-5 0.2097885 0.2336121 -936.3253524 -936.3244082 -936.4019123 13.0696272,-2.4967333,-10.5728939,-2.8620211,8.181987,-3.3442451 C01 [X(B1F3H16O8)] 2.2515713 0.8369402 -1.7300289 2.3201507 0.0064304 0.009491 0.0473173 2.3416901 0.0295819 -0.0407862 0.1074716 2.3558028 -1.273159 -0.2738176 0.0568802 -0.278979 -0.805955 0.0192036 0.0508852 0.0053321 -0.590204 -1.1484648 0.3374533 0.0620395 0.3341353 -0.8862725 -0.0428507 0.0754337 -0.0643306 -0.5940801 -0.6812925 -0.04142 0.0280036 -0.0518575 -0.8320144 0.3484476 0.0593626 0.3125159 -1.1471798 -1.661193 0.0496583 -0.0542019 0.0607112 -1.3422366 -0.3578105 -0.0399004 -0.3803008 -1.0709936 1.4739523 0.5580709 0.1330376 0.5654216 0.6278091 0.0287471 0.1256431 0.0182903 0.396889 1.1730475 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0.4090632 -0.0638819 0.0004557 -0.0571196 0.3084212 110.4778497|-0.7454432|105.2891923|-0.018662|-0.2656953|97.8383825 0.000014558 0.000011698 0.000016671 0.000009994 -0.000015036 -0.000011739 0.000010810 -0.000002463 -0.000015040 0.000003073 0.000004919 -0.000010291 0.000006331 -0.000011305 -0.000000792 0.000009450 -0.000000888 -0.000015372 -0.000011275 -0.000002795 -0.000006152 -0.000015989 0.000009534 0.000006349 0.000003340 -0.000020568 0.000004441 0.000007092 -0.000025485 0.000019155 -0.000005988 -0.000012925 0.000004747 0.000019085 -0.000000351 0.000012763 -0.000010487 0.000001160 -0.000013184 -0.000002197 -0.000014542 -0.000004390 -0.000014234 0.000007860 -0.000007557 -0.000000086 0.000008845 0.000018705 -0.000008642 0.000012405 0.000006881 0.000005037 -0.000020406 0.000000911 0.000005213 -0.000013845 -0.000003387 0.000010333 0.000001893 0.000003997 0.000005476 0.000025474 -0.000013423 0.000013241 0.000020001 -0.000018459 -0.000007182 0.000013002 0.000007845 -0.000006753 0.000021841 -0.000012095 0.000002769 0.000011977 -0.000003321 -0.000009525 -0.000005396 0.000011442 -0.000024122 -0.000004369 0.000009186 -0.000009321 -0.000000238 0.000012108 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3791,-1.4206,.0597;-1.5814,-2.1421,.1832;.7101,-2.3022,-.0403;-.4464,-.6041,-1.0918;-.2066,-.5914,1.2824;.7069,-.1165,1.3637;-.9561,.1256,1.4081;2.0939,3.3927,-.461;-4.2888,-.2485,-.3798;-2.0217,1.141,1.5213;-1.7764,1.8076,.834;2.0408,.596,1.4857;2.6365,.036,.9459;-2.8039,.6667,1.1623;1.9198,1.4099,.9495;1.532,2.6173,-.3376;1.7516,1.9926,-1.0708;-3.9534,-.5542,.4724;-3.255,-1.1913,.2517;3.2799,-1.1126,-.321;4.1302,-1.5687,-.3481;2.6002,-1.8028,-.2668;1.9497,.5956,-2.1294;2.555,.0353,-1.6048;1.0822,.1906,-1.9708;-1.211,2.9138,-.3933;-.2301,2.8454,-.398;-1.4884,2.5506,-1.2437; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3791,-1.4206,.0597;-1.5814,-2.1421,.1832;.7101,-2.3022,-.0403;-.4464,-.6041,-1.0918;-.2066,-.5914,1.2824;.7069,-.1165,1.3637;-.9561,.1256,1.4081;2.0939,3.3927,-.461;-4.2888,-.2485,-.3798;-2.0217,1.141,1.5213;-1.7764,1.8076,.834;2.0408,.596,1.4857;2.6365,.036,.9459;-2.8039,.6667,1.1623;1.9198,1.4099,.9495;1.532,2.6173,-.3376;1.7516,1.9926,-1.0708;-3.9534,-.5542,.4724;-3.255,-1.1913,.2517;3.2799,-1.1126,-.321;4.1302,-1.5687,-.3481;2.6002,-1.8028,-.2668;1.9497,.5956,-2.1294;2.555,.0353,-1.6048;1.0822,.1906,-1.9708;-1.211,2.9138,-.3933;-.2301,2.8454,-.398;-1.4884,2.5506,-1.2437; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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=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 8h2O-BF3/ CONF2 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 948.9260665568 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0303667748 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407622 0.000000 1.404907 2.308000 0.000000 1.413177 2.297659 2.307995 0.000000 1.487373 2.345854 2.348826 2.386263 0.000000 2.140184 3.276097 2.597849 2.756297 1.032717 0.000000 2.131175 2.652151 3.281597 2.653617 1.044836 1.681084 0.000000 5.436399 6.675083 5.875710 4.777615 4.919764 4.191358 4.844536 0.000000 4.105260 3.351578 5.415081 3.923955 4.421018 5.292860 3.800505 7.348721 0.000000 3.375848 3.572550 4.664529 3.515023 2.520511 3.008542 1.476264 5.092935 3.268775 0.000000 3.601818 4.007692 4.882413 3.360625 2.901765 3.185749 1.957391 4.378171 3.466033 0.988410 0.000000 3.457692 4.723717 3.535373 3.777519 2.549825 1.517146 3.034533 3.407934 6.652598 4.099041 4.057476 0.000000 3.464220 4.807964 3.186037 3.750524 2.930842 1.980216 3.623315 3.679854 7.056832 4.821956 4.756520 0.979710 0.000000 3.384095 3.215923 4.754927 3.500506 2.888469 3.602709 1.941027 5.835664 2.328221 0.982728 1.570168 4.855984 5.481135 0.000000 3.753406 5.045985 4.027745 3.717786 2.938894 1.993092 3.182802 2.439549 6.562328 3.991837 3.719271 0.982118 1.549599 4.786552 0.000000 4.484939 5.711090 4.996553 3.854938 3.992802 3.323955 3.930219 0.965481 6.488215 4.273684 3.601926 2.769269 3.087122 4.985517 1.806881 0.000000 4.179471 5.456885 4.537890 3.402205 4.006082 3.386191 4.118502 1.564958 6.479727 4.656421 4.013596 2.927395 2.945930 5.243825 2.109341 0.987860 0.000000 3.700854 2.868992 5.006675 3.840287 3.833514 4.764843 3.212680 7.281391 0.965608 2.775832 3.232384 6.187018 6.633166 1.813195 6.211208 6.387827 6.435421 0.000000 2.891366 1.925984 4.128129 3.168193 3.273374 4.252996 2.890762 7.080337 1.535148 2.927916 3.393952 5.723801 6.057855 2.117727 5.833619 6.145574 6.078823 0.970772 0.000000 3.691624 4.994654 2.845654 3.839041 3.872713 3.232772 4.739893 4.660864 7.618137 6.048142 5.952078 2.778241 1.827071 6.509899 3.134768 4.119106 3.541215 7.298043 6.560379 0.000000 4.530151 5.764895 3.511387 4.735941 4.735139 4.093730 5.641433 5.364191 8.522006 6.977380 6.905395 3.523418 2.545732 7.440472 3.929588 4.926742 4.343148 8.188217 7.419106 0.965304 0.000000 3.021425 4.219440 1.968017 3.376323 3.427179 3.014455 4.378531 5.223733 7.063135 5.764183 5.779384 3.022961 2.202987 6.111084 3.501953 4.547878 3.971397 6.712292 5.909807 0.970230 1.549957 0.000000 3.778992 5.031148 3.781346 2.873608 4.206987 3.775371 4.602017 3.260032 6.533985 5.421959 4.912669 3.616234 3.200398 5.782515 3.184888 2.733483 1.763966 6.552713 5.995941 2.820967 3.551314 3.105668 0.000000 3.674175 5.004871 3.363868 3.111436 4.044136 3.500096 4.627509 3.576685 6.958441 5.651732 5.277293 3.182737 2.552013 6.064162 2.969390 3.052640 2.182134 6.857257 6.221527 1.868506 2.575502 2.274020 0.977547 0.000000 2.975644 4.144465 3.174834 1.934209 3.585460 3.369543 3.946629 3.681842 5.618942 4.767886 4.318926 3.609725 3.308582 5.014499 3.273526 2.959408 2.122566 5.646373 5.065614 3.041356 3.875335 3.030125 0.970400 1.525515 0.000000 4.436662 5.102112 5.569752 3.667165 4.012799 3.993413 3.329206 3.340046 4.412860 2.732359 1.746298 4.413202 4.987793 3.163379 3.723746 2.759546 3.175577 4.505255 4.630957 6.031967 6.972998 6.065260 4.286929 4.892446 3.893957 0.000000 4.293101 5.199955 5.245050 3.525282 3.825676 3.571315 3.344617 2.388340 5.103550 3.130343 2.232948 3.710124 4.232772 3.715710 2.915211 1.777846 2.259836 5.116481 5.086012 5.290714 6.204754 5.443710 3.579203 4.136398 3.353169 0.983286 0.000000 4.324326 4.905739 5.461849 3.325812 4.230378 4.327932 3.632621 3.762249 4.052590 3.149122 2.225311 4.870849 5.304017 3.326992 4.210364 3.154136 3.292241 4.319859 4.399870 6.083334 7.024197 6.051725 4.052999 4.775595 3.564582 0.965490 1.544533 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5128,-1.4012,-.1164;-1.7715,-2.0166,-.2517;.5005,-2.3725,-.057;-.2962,-.5448,-1.2194;-.5059,-.6311,1.156;.4115,-.2423,1.4272;-1.2049,.1452,1.1764;2.3969,3.1875,.0623;-4.1621,.1277,-1.2108;-2.1868,1.2471,1.1407;-1.7634,1.9113,.5437;1.7523,.3444,1.8273;2.3912,-.2484,1.3799;-2.9236,.8562,.6211;1.8006,1.1829,1.3183;1.7608,2.4615,.0422;2.0625,1.8441,-.6675;-4.0185,-.2344,-.3273;-3.3452,-.9235,-.4464;3.1654,-1.4076,.1987;3.9657,-1.9364,.3064;2.4338,-2.036,.0931;2.3415,.4704,-1.7383;2.7901,-.1583,-1.1392;1.4297,.1392,-1.7621;-.8897,3.0024,-.5031;.0658,2.8473,-.3305;-1.0312,2.6934,-1.4068; 0.6641352 0.4778159 0.3544906 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.61D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558964458708 -936.558964459 1 9.335105863325e+02 -4.117532665367e+03 1.298556145897e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT108.200S Fri May 5 10:53:41 2023 -24.65692 -24.65655 -24.65433 -19.16197 -19.14194 -19.13349 -19.13323 -19.12890 -19.12595 -19.12541 -19.12432 -6.87471 -1.21305 -1.17034 -1.16734 -1.06277 -1.03405 -1.02664 -1.02482 -1.01692 -1.01326 -1.00515 -1.00240 -0.59726 -0.57837 -0.55648 -0.54724 -0.54415 -0.54142 -0.53460 -0.53220 -0.53069 -0.52408 -0.51109 -0.50468 -0.44166 -0.43838 -0.43312 -0.43142 -0.42052 -0.41253 -0.40959 -0.40456 -0.40303 -0.39888 -0.38891 -0.38256 -0.37892 -0.37192 -0.33846 -0.33595 -0.33128 -0.33050 -0.32643 -0.32356 -0.32232 -0.00509 0.01513 0.02422 0.03591 0.05747 0.06591 0.08095 0.08844 0.09551 0.10082 0.11518 0.12607 0.13317 0.13504 0.14460 0.14756 0.15120 0.15691 0.16498 0.16723 0.17246 0.17540 0.18403 0.18785 0.19705 0.20271 0.20622 0.20944 0.21357 0.21862 0.22408 0.23130 0.23551 0.23827 0.24935 0.25145 0.25716 0.26580 0.27255 0.27383 0.27669 0.27829 0.28467 0.28585 0.28817 0.29731 0.30139 0.30382 0.31215 0.31766 0.33587 0.34431 0.34971 0.35970 0.36445 0.37348 0.38907 0.39996 0.42166 0.44132 0.44668 0.45841 0.47064 0.48223 0.48887 0.50314 0.51631 0.52195 0.52475 0.53979 0.54368 0.54899 0.55458 0.57260 0.57574 0.58780 0.59105 0.59877 0.61496 0.63374 0.63989 0.65172 0.65712 0.66433 0.68496 0.69226 0.71937 0.77932 0.93128 0.95195 0.96283 0.96550 0.96964 0.97450 0.98556 0.99161 1.00343 1.01322 1.01750 1.02818 1.03787 1.04934 1.05601 1.06073 1.06461 1.08224 1.08605 1.09174 1.10427 1.11768 1.12829 1.13025 1.15869 1.16832 1.23377 1.25281 1.25527 1.26620 1.27901 1.28634 1.28857 1.29988 1.31170 1.32709 1.33419 1.34143 1.34641 1.35650 1.36413 1.37419 1.38597 1.39059 1.39964 1.41350 1.41912 1.43112 1.45266 1.45704 1.46660 1.48189 1.48698 1.50676 1.51877 1.54736 1.56301 1.57645 1.58234 1.58827 1.59557 1.61786 1.62403 1.63335 1.65242 1.66745 1.67932 1.69701 1.71397 1.72049 1.73802 1.75301 1.77073 1.80210 1.82987 1.84701 1.86914 1.97760 2.00749 2.02673 2.02959 2.03536 2.04589 2.10651 2.13162 2.16876 2.19594 2.20348 2.21292 2.26770 2.28275 2.30476 2.31087 2.35097 2.36989 2.38525 2.40085 2.41195 2.47031 2.48442 2.52890 2.58233 2.59419 2.62488 2.67713 2.68337 2.70694 2.71329 2.72593 2.76711 2.78764 2.79711 2.83700 2.86995 2.91049 2.95893 3.07684 3.08016 3.08616 3.09911 3.10682 3.11731 3.12770 3.13498 3.14296 3.14974 3.16263 3.16758 3.17867 3.18675 3.23458 3.27344 3.30305 3.30912 3.32243 3.32571 3.33261 3.34536 3.37274 3.45666 3.59254 3.67028 3.69445 3.69859 3.70497 3.71208 3.73886 3.77633 3.79226 3.80345 3.81780 3.82482 3.83390 3.84120 3.87713 3.89347 3.90631 3.90871 3.91950 3.92447 3.93234 3.93687 3.94524 3.95607 3.96922 4.08181 4.23565 4.24713 4.38543 4.64732 4.65920 4.99229 5.00035 5.00294 5.02495 5.02666 5.04727 5.07301 5.11124 5.35602 5.39131 5.40397 5.40823 5.42787 5.44221 5.48288 5.56058 5.62445 5.62979 5.65211 5.66851 5.67217 5.70979 5.71892 5.78669 6.30715 6.32678 6.38061 6.41052 6.43380 6.45516 6.50030 6.62563 6.67711 14.54921 49.87807 49.89074 49.90678 49.90999 49.92149 49.93614 49.95953 49.98185 66.82288 66.84481 66.85087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.943379 -0.409204 -0.410519 -0.404514 -0.920692 0.585875 0.590620 0.347151 0.314911 -0.868021 0.449973 -0.755370 0.376159 0.426673 0.388139 -0.755866 0.404599 -0.643259 0.316550 -0.696346 0.378533 0.324332 -0.652852 0.361732 0.298744 -0.679413 0.394199 0.294487 0.00000 6.6001 1.7526 -3.1592 7.5242 -63.5474 -77.5151 -84.9866 -4.9294 15.4113 -6.0989 11.8023 -2.1654 -9.6369 -4.9294 15.4113 -6.0989 111.0135 -2.6948 -22.4587 73.6249 -14.6661 -27.0498 -30.8550 -2.7602 -7.0639 9.8505 -1842.8455 -1315.4297 -573.4891 -166.3386 218.6927 85.7458 -12.2097 54.1650 -20.1960 -394.2357 -443.6549 -283.0596 -33.2166 28.6986 -14.0917 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5589645 RMSD=6.069e-09 Dipole=2.2515711,0.8369404,-1.7300291 Quadrupole=13.0696152,-2.4967291,-10.5728861,-2.8620135,8.1819955,-3.3442418 PG=C01 [X(B1F3H16O8)] 0 -0.37910642 -1.420590143 0.0597081071 0 -1.5814229744 -2.1420975027 0.1832492951 0 0.7101342976 -2.3022433899 -0.0403189109 0 -0.4464416883 -0.6041249557 -1.0917772869 0 -0.2065822009 -0.5913599444 1.2823656357 0 0.7068586943 -0.1164713641 1.363679207 0 -0.9561059823 0.1256390812 1.4080971622 0 2.0938757706 3.3926883637 -0.4610020489 0 -4.2888465622 -0.2484615222 -0.3798430763 0 -2.0217347332 1.1410050814 1.5213351873 0 -1.7763686705 1.8075972519 0.834018858 0 2.0407526442 0.5959710834 1.4856791983 0 2.6364929569 0.0359840801 0.9459195074 0 -2.8039365043 0.6666508737 1.1623056853 0 1.9197719481 1.4098678968 0.9494972021 0 1.5320401355 2.617271767 -0.3376156175 0 1.7515987424 1.9926375956 -1.0707548214 0 -3.9533746306 -0.5542252736 0.4724281407 0 -3.2549695731 -1.1913202759 0.2516581238 0 3.2798948099 -1.1125761282 -0.3209794394 0 4.1302162378 -1.568675456 -0.3481472199 0 2.6002080856 -1.8028180859 -0.2667807681 0 1.9496999877 0.595646233 -2.1294081622 0 2.555045069 0.0353473579 -1.6047931021 0 1.0822457171 0.1906341296 -1.9707756961 0 -1.2109649258 2.9137841599 -0.3932647428 0 -0.2300687052 2.8454381834 -0.3980109212 0 -1.4884039638 2.5505934669 -1.2437302042 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3791,-1.4206,.0597;-1.5814,-2.1421,.1832;.7101,-2.3022,-.0403;-.4464,-.6041,-1.0918;-.2066,-.5914,1.2824;.7069,-.1165,1.3637;-.9561,.1256,1.4081;2.0939,3.3927,-.461;-4.2888,-.2485,-.3798;-2.0217,1.141,1.5213;-1.7764,1.8076,.834;2.0408,.596,1.4857;2.6365,.036,.9459;-2.8039,.6667,1.1623;1.9198,1.4099,.9495;1.532,2.6173,-.3376;1.7516,1.9926,-1.0708;-3.9534,-.5542,.4724;-3.255,-1.1913,.2517;3.2799,-1.1126,-.321;4.1302,-1.5687,-.3481;2.6002,-1.8028,-.2668;1.9497,.5956,-2.1294;2.555,.0353,-1.6048;1.0822,.1906,-1.9708;-1.211,2.9138,-.3933;-.2301,2.8454,-.398;-1.4884,2.5506,-1.2437; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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 8h2O-BF3/ CONF2 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 948.9260665568 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0303667748 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407622 0.000000 1.404907 2.308000 0.000000 1.413177 2.297659 2.307995 0.000000 1.487373 2.345854 2.348826 2.386263 0.000000 2.140184 3.276097 2.597849 2.756297 1.032717 0.000000 2.131175 2.652151 3.281597 2.653617 1.044836 1.681084 0.000000 5.436399 6.675083 5.875710 4.777615 4.919764 4.191358 4.844536 0.000000 4.105260 3.351578 5.415081 3.923955 4.421018 5.292860 3.800505 7.348721 0.000000 3.375848 3.572550 4.664529 3.515023 2.520511 3.008542 1.476264 5.092935 3.268775 0.000000 3.601818 4.007692 4.882413 3.360625 2.901765 3.185749 1.957391 4.378171 3.466033 0.988410 0.000000 3.457692 4.723717 3.535373 3.777519 2.549825 1.517146 3.034533 3.407934 6.652598 4.099041 4.057476 0.000000 3.464220 4.807964 3.186037 3.750524 2.930842 1.980216 3.623315 3.679854 7.056832 4.821956 4.756520 0.979710 0.000000 3.384095 3.215923 4.754927 3.500506 2.888469 3.602709 1.941027 5.835664 2.328221 0.982728 1.570168 4.855984 5.481135 0.000000 3.753406 5.045985 4.027745 3.717786 2.938894 1.993092 3.182802 2.439549 6.562328 3.991837 3.719271 0.982118 1.549599 4.786552 0.000000 4.484939 5.711090 4.996553 3.854938 3.992802 3.323955 3.930219 0.965481 6.488215 4.273684 3.601926 2.769269 3.087122 4.985517 1.806881 0.000000 4.179471 5.456885 4.537890 3.402205 4.006082 3.386191 4.118502 1.564958 6.479727 4.656421 4.013596 2.927395 2.945930 5.243825 2.109341 0.987860 0.000000 3.700854 2.868992 5.006675 3.840287 3.833514 4.764843 3.212680 7.281391 0.965608 2.775832 3.232384 6.187018 6.633166 1.813195 6.211208 6.387827 6.435421 0.000000 2.891366 1.925984 4.128129 3.168193 3.273374 4.252996 2.890762 7.080337 1.535148 2.927916 3.393952 5.723801 6.057855 2.117727 5.833619 6.145574 6.078823 0.970772 0.000000 3.691624 4.994654 2.845654 3.839041 3.872713 3.232772 4.739893 4.660864 7.618137 6.048142 5.952078 2.778241 1.827071 6.509899 3.134768 4.119106 3.541215 7.298043 6.560379 0.000000 4.530151 5.764895 3.511387 4.735941 4.735139 4.093730 5.641433 5.364191 8.522006 6.977380 6.905395 3.523418 2.545732 7.440472 3.929588 4.926742 4.343148 8.188217 7.419106 0.965304 0.000000 3.021425 4.219440 1.968017 3.376323 3.427179 3.014455 4.378531 5.223733 7.063135 5.764183 5.779384 3.022961 2.202987 6.111084 3.501953 4.547878 3.971397 6.712292 5.909807 0.970230 1.549957 0.000000 3.778992 5.031148 3.781346 2.873608 4.206987 3.775371 4.602017 3.260032 6.533985 5.421959 4.912669 3.616234 3.200398 5.782515 3.184888 2.733483 1.763966 6.552713 5.995941 2.820967 3.551314 3.105668 0.000000 3.674175 5.004871 3.363868 3.111436 4.044136 3.500096 4.627509 3.576685 6.958441 5.651732 5.277293 3.182737 2.552013 6.064162 2.969390 3.052640 2.182134 6.857257 6.221527 1.868506 2.575502 2.274020 0.977547 0.000000 2.975644 4.144465 3.174834 1.934209 3.585460 3.369543 3.946629 3.681842 5.618942 4.767886 4.318926 3.609725 3.308582 5.014499 3.273526 2.959408 2.122566 5.646373 5.065614 3.041356 3.875335 3.030125 0.970400 1.525515 0.000000 4.436662 5.102112 5.569752 3.667165 4.012799 3.993413 3.329206 3.340046 4.412860 2.732359 1.746298 4.413202 4.987793 3.163379 3.723746 2.759546 3.175577 4.505255 4.630957 6.031967 6.972998 6.065260 4.286929 4.892446 3.893957 0.000000 4.293101 5.199955 5.245050 3.525282 3.825676 3.571315 3.344617 2.388340 5.103550 3.130343 2.232948 3.710124 4.232772 3.715710 2.915211 1.777846 2.259836 5.116481 5.086012 5.290714 6.204754 5.443710 3.579203 4.136398 3.353169 0.983286 0.000000 4.324326 4.905739 5.461849 3.325812 4.230378 4.327932 3.632621 3.762249 4.052590 3.149122 2.225311 4.870849 5.304017 3.326992 4.210364 3.154136 3.292241 4.319859 4.399870 6.083334 7.024197 6.051725 4.052999 4.775595 3.564582 0.965490 1.544533 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5128,-1.4012,-.1164;-1.7715,-2.0166,-.2517;.5005,-2.3725,-.057;-.2962,-.5448,-1.2194;-.5059,-.6311,1.156;.4115,-.2423,1.4272;-1.2049,.1452,1.1764;2.3969,3.1875,.0623;-4.1621,.1277,-1.2108;-2.1868,1.2471,1.1407;-1.7634,1.9113,.5437;1.7523,.3444,1.8273;2.3912,-.2484,1.3799;-2.9236,.8562,.6211;1.8006,1.1829,1.3183;1.7608,2.4615,.0422;2.0625,1.8441,-.6675;-4.0185,-.2344,-.3273;-3.3452,-.9235,-.4464;3.1654,-1.4076,.1987;3.9657,-1.9364,.3064;2.4338,-2.036,.0931;2.3415,.4704,-1.7383;2.7901,-.1583,-1.1392;1.4297,.1392,-1.7621;-.8897,3.0024,-.5031;.0658,2.8473,-.3305;-1.0312,2.6934,-1.4068; 0.6641352 0.4778159 0.3544906 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.61D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558964458707 -936.558964459 1 9.335105863325e+02 -4.117532665367e+03 1.298556145897e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8060 158.83 0.0282 0.000 55 57 -0.17297 56 57 0.63460 56 58 -0.11565 56 59 0.16224 -936.272098665 2 Singlet-A 7.8280 158.39 0.0333 0.000 55 57 0.64865 55 58 0.13283 56 57 0.16599 3 Singlet-A 7.9073 156.80 0.0699 0.000 53 58 0.15815 54 57 0.61938 54 58 -0.18854 4 Singlet-A 8.0167 154.66 0.0260 0.000 51 58 0.13019 52 57 -0.10885 53 57 0.62022 54 57 0.14959 54 58 0.14518 5 Singlet-A 8.0920 153.22 0.0900 0.000 52 57 0.65746 53 57 0.13217 6 Singlet-A 8.1557 152.02 0.0712 0.000 50 57 -0.29553 50 58 -0.22516 51 57 0.55018 53 58 0.12405 7 Singlet-A 8.2273 150.70 0.0706 0.000 50 57 0.55502 50 58 0.14320 51 57 0.33679 51 58 -0.13151 8 Singlet-A 8.5694 144.68 0.0037 0.000 54 57 -0.12906 54 58 -0.17284 55 58 0.28520 56 57 0.12905 56 58 0.57224 9 Singlet-A 8.5865 144.39 0.0019 0.000 54 58 0.15577 55 57 -0.12251 55 58 0.60957 56 58 -0.25056 10 Singlet-A 8.6466 143.39 0.0185 0.000 53 57 -0.19728 53 58 -0.14635 54 57 0.16973 54 58 0.54922 56 58 0.26189 11 Singlet-A 8.7434 141.80 0.0033 0.000 52 58 -0.21315 53 58 0.26557 54 57 -0.11152 54 58 0.17278 56 57 -0.13516 56 59 0.52649 12 Singlet-A 8.7565 141.59 0.0008 0.000 51 57 0.20391 52 58 0.41033 53 58 -0.31521 54 58 -0.11243 54 59 0.10976 56 57 -0.10344 56 59 0.35422 13 Singlet-A 8.8074 140.77 0.0059 0.000 51 58 -0.15422 52 57 -0.13058 52 58 0.44150 53 58 0.40034 55 59 -0.21035 56 59 -0.10781 14 Singlet-A 8.8142 140.66 0.0268 0.000 52 58 0.15509 53 58 0.16160 55 57 -0.11489 55 59 0.62884 15 Singlet-A 8.8622 139.90 0.0047 0.000 50 57 0.26212 50 58 -0.30914 50 59 0.11018 50 61 0.10354 51 58 0.50156 16 Singlet-A 8.8960 139.37 0.0152 0.000 50 57 -0.10001 50 58 0.15991 53 59 0.19578 54 59 0.59475 56 59 -0.10235 17 Singlet-A 8.9401 138.68 0.0086 0.000 50 57 -0.10858 50 58 0.47417 51 58 0.36681 52 59 0.10741 53 58 0.16215 54 59 -0.20908 18 Singlet-A 8.9749 138.15 0.0186 0.000 50 58 -0.12522 52 59 0.31862 53 58 -0.13366 53 59 0.49338 54 59 -0.18482 19 Singlet-A 9.0340 137.24 0.0016 0.000 49 57 0.11605 52 59 0.58243 53 59 -0.32266 20 Singlet-A 9.1010 136.23 0.0128 0.000 54 60 -0.18985 55 60 0.22468 56 60 0.61758 PT5250.400S Fri May 5 11:04:39 2023 -24.65692 -24.65655 -24.65433 -19.16197 -19.14194 -19.13349 -19.13323 -19.12890 -19.12595 -19.12541 -19.12432 -6.87471 -1.21305 -1.17034 -1.16734 -1.06277 -1.03405 -1.02664 -1.02482 -1.01692 -1.01326 -1.00515 -1.00240 -0.59726 -0.57837 -0.55648 -0.54724 -0.54415 -0.54142 -0.53460 -0.53220 -0.53069 -0.52408 -0.51109 -0.50468 -0.44166 -0.43838 -0.43312 -0.43142 -0.42052 -0.41253 -0.40959 -0.40456 -0.40303 -0.39888 -0.38891 -0.38256 -0.37892 -0.37192 -0.33846 -0.33595 -0.33128 -0.33050 -0.32643 -0.32356 -0.32232 -0.00509 0.01513 0.02422 0.03591 0.05747 0.06591 0.08095 0.08844 0.09551 0.10082 0.11518 0.12607 0.13317 0.13504 0.14460 0.14756 0.15120 0.15691 0.16498 0.16723 0.17246 0.17540 0.18403 0.18785 0.19705 0.20271 0.20622 0.20944 0.21357 0.21862 0.22408 0.23130 0.23551 0.23827 0.24935 0.25145 0.25716 0.26580 0.27255 0.27383 0.27669 0.27829 0.28467 0.28585 0.28817 0.29731 0.30139 0.30382 0.31215 0.31766 0.33587 0.34431 0.34971 0.35970 0.36445 0.37348 0.38907 0.39996 0.42166 0.44132 0.44668 0.45841 0.47064 0.48223 0.48887 0.50314 0.51631 0.52195 0.52475 0.53979 0.54368 0.54899 0.55458 0.57260 0.57574 0.58780 0.59105 0.59877 0.61496 0.63374 0.63989 0.65172 0.65712 0.66433 0.68496 0.69226 0.71937 0.77932 0.93128 0.95195 0.96283 0.96550 0.96964 0.97450 0.98556 0.99161 1.00343 1.01322 1.01750 1.02818 1.03787 1.04934 1.05601 1.06073 1.06461 1.08224 1.08605 1.09174 1.10427 1.11768 1.12829 1.13025 1.15869 1.16832 1.23377 1.25281 1.25527 1.26620 1.27901 1.28634 1.28857 1.29988 1.31170 1.32709 1.33419 1.34143 1.34641 1.35650 1.36413 1.37419 1.38597 1.39059 1.39964 1.41350 1.41912 1.43112 1.45266 1.45704 1.46660 1.48189 1.48698 1.50676 1.51877 1.54736 1.56301 1.57645 1.58234 1.58827 1.59557 1.61786 1.62403 1.63335 1.65242 1.66745 1.67932 1.69701 1.71397 1.72049 1.73802 1.75301 1.77073 1.80210 1.82987 1.84701 1.86914 1.97760 2.00749 2.02673 2.02959 2.03536 2.04589 2.10651 2.13162 2.16876 2.19594 2.20348 2.21292 2.26770 2.28275 2.30476 2.31087 2.35097 2.36989 2.38525 2.40085 2.41195 2.47031 2.48442 2.52890 2.58233 2.59419 2.62488 2.67713 2.68337 2.70694 2.71329 2.72593 2.76711 2.78764 2.79711 2.83700 2.86995 2.91049 2.95893 3.07684 3.08016 3.08616 3.09911 3.10682 3.11731 3.12770 3.13498 3.14296 3.14974 3.16263 3.16758 3.17867 3.18675 3.23458 3.27344 3.30305 3.30912 3.32243 3.32571 3.33261 3.34536 3.37274 3.45666 3.59254 3.67028 3.69445 3.69859 3.70497 3.71208 3.73886 3.77633 3.79226 3.80345 3.81780 3.82482 3.83390 3.84120 3.87713 3.89347 3.90631 3.90871 3.91950 3.92447 3.93234 3.93687 3.94524 3.95607 3.96922 4.08181 4.23565 4.24713 4.38543 4.64732 4.65920 4.99229 5.00035 5.00294 5.02495 5.02666 5.04727 5.07301 5.11124 5.35602 5.39131 5.40397 5.40823 5.42787 5.44221 5.48288 5.56058 5.62445 5.62979 5.65211 5.66851 5.67217 5.70979 5.71892 5.78669 6.30715 6.32678 6.38061 6.41052 6.43380 6.45516 6.50030 6.62563 6.67711 14.54921 49.87807 49.89074 49.90678 49.90999 49.92149 49.93614 49.95953 49.98185 66.82288 66.84481 66.85087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.943379 -0.409204 -0.410519 -0.404514 -0.920692 0.585875 0.590620 0.347151 0.314911 -0.868021 0.449973 -0.755370 0.376159 0.426673 0.388139 -0.755866 0.404599 -0.643259 0.316550 -0.696346 0.378533 0.324332 -0.652852 0.361732 0.298744 -0.679413 0.394199 0.294487 0.00000 6.6001 1.7526 -3.1592 7.5242 -63.5474 -77.5151 -84.9866 -4.9294 15.4113 -6.0989 11.8023 -2.1654 -9.6369 -4.9294 15.4113 -6.0989 111.0135 -2.6948 -22.4587 73.6249 -14.6661 -27.0498 -30.8550 -2.7602 -7.0639 9.8505 -1842.8455 -1315.4297 -573.4891 -166.3386 218.6927 85.7458 -12.2097 54.1650 -20.1960 -394.2357 -443.6549 -283.0596 -33.2166 28.6986 -14.0917 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5589645 RMSD=6.069e-09 PG=C01 [X(B1F3H16O8)] 0 -0.37910642 -1.420590143 0.0597081071 0 -1.5814229744 -2.1420975027 0.1832492951 0 0.7101342976 -2.3022433899 -0.0403189109 0 -0.4464416883 -0.6041249557 -1.0917772869 0 -0.2065822009 -0.5913599444 1.2823656357 0 0.7068586943 -0.1164713641 1.363679207 0 -0.9561059823 0.1256390812 1.4080971622 0 2.0938757706 3.3926883637 -0.4610020489 0 -4.2888465622 -0.2484615222 -0.3798430763 0 -2.0217347332 1.1410050814 1.5213351873 0 -1.7763686705 1.8075972519 0.834018858 0 2.0407526442 0.5959710834 1.4856791983 0 2.6364929569 0.0359840801 0.9459195074 0 -2.8039365043 0.6666508737 1.1623056853 0 1.9197719481 1.4098678968 0.9494972021 0 1.5320401355 2.617271767 -0.3376156175 0 1.7515987424 1.9926375956 -1.0707548214 0 -3.9533746306 -0.5542252736 0.4724281407 0 -3.2549695731 -1.1913202759 0.2516581238 0 3.2798948099 -1.1125761282 -0.3209794394 0 4.1302162378 -1.568675456 -0.3481472199 0 2.6002080856 -1.8028180859 -0.2667807681 0 1.9496999877 0.595646233 -2.1294081622 0 2.555045069 0.0353473579 -1.6047931021 0 1.0822457171 0.1906341296 -1.9707756961 0 -1.2109649258 2.9137841599 -0.3932647428 0 -0.2300687052 2.8454381834 -0.3980109212 0 -1.4884039638 2.5505934669 -1.2437302042 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3791,-1.4206,.0597;-1.5814,-2.1421,.1832;.7101,-2.3022,-.0403;-.4464,-.6041,-1.0918;-.2066,-.5914,1.2824;.7069,-.1165,1.3637;-.9561,.1256,1.4081;2.0939,3.3927,-.461;-4.2888,-.2485,-.3798;-2.0217,1.141,1.5213;-1.7764,1.8076,.834;2.0408,.596,1.4857;2.6365,.036,.9459;-2.8039,.6667,1.1623;1.9198,1.4099,.9495;1.532,2.6173,-.3376;1.7516,1.9926,-1.0708;-3.9534,-.5542,.4724;-3.255,-1.1913,.2517;3.2799,-1.1126,-.321;4.1302,-1.5687,-.3481;2.6002,-1.8028,-.2668;1.9497,.5956,-2.1294;2.555,.0353,-1.6048;1.0822,.1906,-1.9708;-1.211,2.9138,-.3933;-.2301,2.8454,-.398;-1.4884,2.5506,-1.2437; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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 8h2O-BF3/ CONF2 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 948.9260665568 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0303667748 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407622 0.000000 1.404907 2.308000 0.000000 1.413177 2.297659 2.307995 0.000000 1.487373 2.345854 2.348826 2.386263 0.000000 2.140184 3.276097 2.597849 2.756297 1.032717 0.000000 2.131175 2.652151 3.281597 2.653617 1.044836 1.681084 0.000000 5.436399 6.675083 5.875710 4.777615 4.919764 4.191358 4.844536 0.000000 4.105260 3.351578 5.415081 3.923955 4.421018 5.292860 3.800505 7.348721 0.000000 3.375848 3.572550 4.664529 3.515023 2.520511 3.008542 1.476264 5.092935 3.268775 0.000000 3.601818 4.007692 4.882413 3.360625 2.901765 3.185749 1.957391 4.378171 3.466033 0.988410 0.000000 3.457692 4.723717 3.535373 3.777519 2.549825 1.517146 3.034533 3.407934 6.652598 4.099041 4.057476 0.000000 3.464220 4.807964 3.186037 3.750524 2.930842 1.980216 3.623315 3.679854 7.056832 4.821956 4.756520 0.979710 0.000000 3.384095 3.215923 4.754927 3.500506 2.888469 3.602709 1.941027 5.835664 2.328221 0.982728 1.570168 4.855984 5.481135 0.000000 3.753406 5.045985 4.027745 3.717786 2.938894 1.993092 3.182802 2.439549 6.562328 3.991837 3.719271 0.982118 1.549599 4.786552 0.000000 4.484939 5.711090 4.996553 3.854938 3.992802 3.323955 3.930219 0.965481 6.488215 4.273684 3.601926 2.769269 3.087122 4.985517 1.806881 0.000000 4.179471 5.456885 4.537890 3.402205 4.006082 3.386191 4.118502 1.564958 6.479727 4.656421 4.013596 2.927395 2.945930 5.243825 2.109341 0.987860 0.000000 3.700854 2.868992 5.006675 3.840287 3.833514 4.764843 3.212680 7.281391 0.965608 2.775832 3.232384 6.187018 6.633166 1.813195 6.211208 6.387827 6.435421 0.000000 2.891366 1.925984 4.128129 3.168193 3.273374 4.252996 2.890762 7.080337 1.535148 2.927916 3.393952 5.723801 6.057855 2.117727 5.833619 6.145574 6.078823 0.970772 0.000000 3.691624 4.994654 2.845654 3.839041 3.872713 3.232772 4.739893 4.660864 7.618137 6.048142 5.952078 2.778241 1.827071 6.509899 3.134768 4.119106 3.541215 7.298043 6.560379 0.000000 4.530151 5.764895 3.511387 4.735941 4.735139 4.093730 5.641433 5.364191 8.522006 6.977380 6.905395 3.523418 2.545732 7.440472 3.929588 4.926742 4.343148 8.188217 7.419106 0.965304 0.000000 3.021425 4.219440 1.968017 3.376323 3.427179 3.014455 4.378531 5.223733 7.063135 5.764183 5.779384 3.022961 2.202987 6.111084 3.501953 4.547878 3.971397 6.712292 5.909807 0.970230 1.549957 0.000000 3.778992 5.031148 3.781346 2.873608 4.206987 3.775371 4.602017 3.260032 6.533985 5.421959 4.912669 3.616234 3.200398 5.782515 3.184888 2.733483 1.763966 6.552713 5.995941 2.820967 3.551314 3.105668 0.000000 3.674175 5.004871 3.363868 3.111436 4.044136 3.500096 4.627509 3.576685 6.958441 5.651732 5.277293 3.182737 2.552013 6.064162 2.969390 3.052640 2.182134 6.857257 6.221527 1.868506 2.575502 2.274020 0.977547 0.000000 2.975644 4.144465 3.174834 1.934209 3.585460 3.369543 3.946629 3.681842 5.618942 4.767886 4.318926 3.609725 3.308582 5.014499 3.273526 2.959408 2.122566 5.646373 5.065614 3.041356 3.875335 3.030125 0.970400 1.525515 0.000000 4.436662 5.102112 5.569752 3.667165 4.012799 3.993413 3.329206 3.340046 4.412860 2.732359 1.746298 4.413202 4.987793 3.163379 3.723746 2.759546 3.175577 4.505255 4.630957 6.031967 6.972998 6.065260 4.286929 4.892446 3.893957 0.000000 4.293101 5.199955 5.245050 3.525282 3.825676 3.571315 3.344617 2.388340 5.103550 3.130343 2.232948 3.710124 4.232772 3.715710 2.915211 1.777846 2.259836 5.116481 5.086012 5.290714 6.204754 5.443710 3.579203 4.136398 3.353169 0.983286 0.000000 4.324326 4.905739 5.461849 3.325812 4.230378 4.327932 3.632621 3.762249 4.052590 3.149122 2.225311 4.870849 5.304017 3.326992 4.210364 3.154136 3.292241 4.319859 4.399870 6.083334 7.024197 6.051725 4.052999 4.775595 3.564582 0.965490 1.544533 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5128,-1.4012,-.1164;-1.7715,-2.0166,-.2517;.5005,-2.3725,-.057;-.2962,-.5448,-1.2194;-.5059,-.6311,1.156;.4115,-.2423,1.4272;-1.2049,.1452,1.1764;2.3969,3.1875,.0623;-4.1621,.1277,-1.2108;-2.1868,1.2471,1.1407;-1.7634,1.9113,.5437;1.7523,.3444,1.8273;2.3912,-.2484,1.3799;-2.9236,.8562,.6211;1.8006,1.1829,1.3183;1.7608,2.4615,.0422;2.0625,1.8441,-.6675;-4.0185,-.2344,-.3273;-3.3452,-.9235,-.4464;3.1654,-1.4076,.1987;3.9657,-1.9364,.3064;2.4338,-2.036,.0931;2.3415,.4704,-1.7383;2.7901,-.1583,-1.1392;1.4297,.1392,-1.7621;-.8897,3.0024,-.5031;.0658,2.8473,-.3305;-1.0312,2.6934,-1.4068; 0.6641352 0.4778159 0.3544906 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 4.12D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.565067989890 -936.602543133150 -0.037475143260 -936.602712938213 -0.000169805062 -936.602869597076 -0.000156658863 -936.602879517783 -0.000009920707 -936.602880395350 -0.000000877567 -936.602880429920 -0.000000034569 -936.602880440876 -0.000000010957 -936.602880440848 0.000000000028 -936.602880440927 -0.000000000079 -936.602880441 10 9.333910666401e+02 -4.117858494896e+03 1.298957579137e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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