Gaussian 16 GINC-CIBELES2-210 LAMSABHI Optimization 8h2O-BF3/ CONF133 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:1.2714,-.7315,1.0486;2.2918,-1.6641,1.1482;.5364,-.6981,2.2322;1.7909,.5408,.7789;.4093,-1.1166,-.1137;.0185,-2.0719,-.0986;-.3954,-.4793,-.3474;.8935,2.5353,.4357;-.388,2.8004,-1.5519;-1.5645,.2845,-.6838;-1.7616,.7939,.1418;-.7277,-3.3686,-.161;-1.6353,-3.037,-.3759;-1.2764,.968,-1.3456;-.7904,-3.705,.7396;.2177,3.2208,.3821;.6159,3.9928,.7977;-.5998,2.2035,-2.284;.2595,1.7756,-2.4842;-1.8152,1.7501,1.5703;-1.3693,1.1797,2.2047;-1.1188,2.3699,1.2752;1.8257,.9171,-2.6024;1.5601,.0013,-2.7347;2.0967,.9456,-1.6787;-3.0678,-2.1692,-.7663;-2.6921,-1.2742,-.8219;-3.2854,-2.3955,-1.6759; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084113/Gau-31070.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084113/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF13 #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/ CONF133 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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 19 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 20 13 15 26 18 17 22 19 23 21 22 24 25 27 28 1.386 1.3937 1.4005 1.4974 1.0322 1.0528 1.4974 1.4364 0.9641 0.968 0.9899 0.9941 1.7199 0.9898 0.9634 1.7198 1.6926 0.963 1.8187 0.9806 1.7899 0.9626 0.9779 0.9627 0.963 0.9722 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 14 11 11 21 19 19 24 13 13 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 22 22 14 19 19 21 22 22 24 25 25 27 28 28 110.0815 110.6077 107.8539 109.7179 111.2119 107.3216 116.3987 117.1743 105.9021 103.9144 106.5973 105.0165 100.1314 107.2166 105.0872 104.844 98.9325 117.8449 96.793 103.4021 98.3346 101.7403 94.5595 104.1622 102.939 99.7109 103.7463 98.9564 106.5096 104.462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 5 10 12 10 18 16 5 5 10 12 10 18 16 6 7 11 13 14 19 22 6 7 11 13 14 19 22 12 10 20 26 18 23 20 12 10 20 26 18 23 20 27 8 1 7 4 3 1 27 8 1 7 4 3 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.7734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 185.0771 172.7144 169.1428 171.4229 171.7701 171.0458 178.7645 180.7356 173.2028 179.3261 183.6365 181.0833 191.4438 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 8 8 17 17 9 9 14 14 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 16 16 16 16 18 18 18 18 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 20 20 20 20 26 26 26 26 20 20 20 20 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 21 22 21 22 27 28 27 28 11 21 11 21 24 25 24 25 55.6333 -177.5923 -65.161 61.6134 174.8294 -58.3962 -20.1664 91.4649 110.577 -137.7918 129.9319 21.4034 -0.7867 -109.3153 -87.4685 16.5862 19.9996 124.0543 -25.0168 79.6954 -134.47 -29.7578 3.9343 110.8465 113.2053 -139.8825 -68.5814 32.3095 179.0564 -80.0528 137.8309 32.0087 40.098 -65.7242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 930.4852262576 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= 1.30D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 37 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00224 0.00283 0.00353 0.00457 0.00515 0.00648 0.00962 0.01117 0.01418 0.01508 0.01738 0.01985 0.02343 0.02855 0.02995 0.03147 0.03194 0.03910 0.04167 0.04752 0.05042 0.05283 0.05733 0.06058 0.06470 0.06521 0.06822 0.06984 0.07155 0.07488 0.07628 0.07880 0.08174 0.08531 0.08857 0.09599 0.10434 0.11514 0.12303 0.12493 0.13481 0.13830 0.14545 0.15473 0.15800 0.15915 0.16635 0.17052 0.21394 0.22554 0.25308 0.27897 0.29173 0.35002 0.39455 0.40097 0.43313 0.45415 0.47378 0.48225 0.49178 0.49614 0.51126 0.52472 0.52892 0.54469 0.54539 0.54766 0.54867 0.54912 0.55010 0.56046 0.57392 0.63486 1.01988 1.16337 2.56377 -2.99408772e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.62670 2.66026 2.68760 2.81628 1.93839 1.95349 2.90521 2.85674 1.83488 1.84562 1.86234 1.86983 3.41061 1.86798 1.82547 3.32091 3.32807 1.82454 3.52073 1.85213 3.49435 1.83229 1.84865 1.82497 1.83374 1.84881 1.82408 1.93068 1.93126 1.89544 1.90298 1.93681 1.86578 2.02789 2.01367 1.85953 1.76578 1.83198 1.83313 1.72604 1.93883 1.84734 1.84444 1.68464 2.15402 1.64493 1.80092 1.72083 1.65264 1.63171 1.80176 1.89439 1.69884 1.82229 1.76138 1.96035 1.83808 2.96527 3.19416 2.89037 2.91555 2.93536 2.94532 2.85005 3.07365 3.18242 3.04315 3.11705 3.20927 3.20798 3.28557 0.93370 3.12873 -1.19208 1.00296 3.01798 -1.07017 -0.49231 1.41838 1.76659 -2.60590 2.39914 0.48412 0.13773 -1.77728 -1.44776 0.35632 0.35713 2.16121 -0.26912 1.53284 -2.11860 -0.31664 -0.05096 1.86355 1.91636 -2.45230 -1.37812 0.26475 2.95649 -1.68383 2.53514 0.67444 0.87942 -0.98129 0.00002 0.00005 -0.00003 0.00002 -0.00005 0.00002 0.00002 -0.00004 -0.00001 0.00003 0.00001 -0.00001 -0.00005 -0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00002 0.00003 -0.00002 0.00003 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00004 -0.00005 -0.00001 -0.00000 -0.00001 -0.00006 0.00003 0.00002 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00004 -0.00001 -0.00000 -0.00003 -0.00001 0.00002 -0.00009 0.00001 -0.00001 -0.00006 -0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00010 -0.00003 -0.00005 0.00001 -0.00012 0.00006 0.00052 -0.00014 -0.00002 -0.00000 0.00003 0.00001 -0.00056 -0.00002 -0.00001 0.00007 -0.00022 -0.00000 -0.00038 0.00003 -0.00047 0.00000 0.00003 -0.00000 -0.00003 -0.00003 0.00000 -0.00010 0.00004 -0.00002 0.00006 0.00007 -0.00005 -0.00012 -0.00003 -0.00003 -0.00032 0.00009 -0.00006 0.00001 0.00009 0.00007 0.00008 0.00016 0.00036 -0.00027 -0.00011 -0.00005 0.00055 0.00040 -0.00003 0.00016 0.00030 0.00006 -0.00012 -0.00013 0.00003 -0.00015 0.00001 0.00030 0.00012 0.00000 0.00024 0.00004 -0.00004 -0.00018 0.00019 -0.00026 0.00018 -0.00034 0.00055 -0.00001 -0.00020 0.00008 -0.00011 -0.00000 -0.00019 0.00038 0.00023 0.00023 0.00008 -0.00085 -0.00096 -0.00064 -0.00074 -0.00009 -0.00025 -0.00044 -0.00060 -0.00007 -0.00008 -0.00013 -0.00014 0.00061 0.00055 0.00078 0.00073 0.00031 0.00085 -0.00016 0.00038 0.00001 -0.00022 0.00028 0.00005 0.00003 0.00004 -0.00009 0.00002 -0.00012 0.00009 0.00047 -0.00023 -0.00000 0.00005 0.00006 -0.00001 -0.00057 0.00001 -0.00001 -0.00023 0.00029 -0.00000 0.00038 0.00003 -0.00035 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00009 -0.00004 0.00002 0.00000 -0.00003 -0.00008 0.00013 -0.00013 -0.00011 -0.00011 0.00001 0.00013 0.00013 0.00003 0.00006 0.00014 0.00043 -0.00040 -0.00006 -0.00011 -0.00008 0.00030 -0.00003 0.00039 -0.00005 0.00003 -0.00025 -0.00004 -0.00002 -0.00034 -0.00010 0.00033 0.00021 0.00001 0.00008 -0.00050 0.00004 0.00003 0.00021 -0.00006 0.00009 -0.00003 0.00043 -0.00017 -0.00031 -0.00010 -0.00023 -0.00011 -0.00024 0.00016 0.00008 0.00004 -0.00004 0.00009 0.00002 0.00018 0.00011 0.00017 0.00006 0.00003 -0.00009 -0.00000 -0.00003 0.00008 0.00005 -0.00053 -0.00067 -0.00029 -0.00043 0.00017 0.00010 -0.00014 -0.00022 -0.00017 -0.00026 0.00025 0.00015 0.00012 0.00001 -0.00015 0.00003 -0.00024 0.00015 0.00100 -0.00037 -0.00002 0.00004 0.00009 0.00000 -0.00113 -0.00002 -0.00002 -0.00016 0.00007 -0.00001 0.00001 0.00006 -0.00082 0.00004 0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00014 0.00013 -0.00006 0.00008 0.00008 -0.00008 -0.00020 0.00010 -0.00016 -0.00043 -0.00002 -0.00005 0.00014 0.00022 0.00011 0.00015 0.00030 0.00079 -0.00067 -0.00017 -0.00016 0.00047 0.00070 -0.00006 0.00056 0.00025 0.00009 -0.00036 -0.00016 0.00001 -0.00048 -0.00009 0.00062 0.00034 0.00001 0.00033 -0.00047 -0.00001 -0.00015 0.00040 -0.00032 0.00027 -0.00037 0.00098 -0.00019 -0.00051 -0.00003 -0.00035 -0.00011 -0.00043 0.00054 0.00030 0.00027 0.00004 -0.00076 -0.00094 -0.00045 -0.00064 0.00008 -0.00019 -0.00042 -0.00069 -0.00007 -0.00011 -0.00005 -0.00009 0.00008 -0.00012 0.00050 0.00030 0.00048 0.00095 -0.00030 0.00016 -0.00016 -0.00049 0.00053 0.00020 2.62682 2.66027 2.68746 2.81632 1.93815 1.95364 2.90620 2.85637 1.83486 1.84566 1.86243 1.86983 3.40949 1.86797 1.82545 3.32075 3.32814 1.82453 3.52074 1.85219 3.49353 1.83233 1.84866 1.82496 1.83371 1.84877 1.82409 1.93054 1.93139 1.89538 1.90306 1.93689 1.86570 2.02770 2.01377 1.85937 1.76535 1.83196 1.83308 1.72618 1.93905 1.84745 1.84459 1.68494 2.15481 1.64427 1.80074 1.72067 1.65311 1.63241 1.80169 1.89494 1.69909 1.82238 1.76102 1.96018 1.83809 2.96479 3.19407 2.89099 2.91589 2.93537 2.94565 2.84958 3.07365 3.18227 3.04355 3.11674 3.20954 3.20761 3.28655 0.93351 3.12822 -1.19210 1.00261 3.01787 -1.07061 -0.49178 1.41868 1.76687 -2.60586 2.39838 0.48318 0.13728 -1.77792 -1.44768 0.35613 0.35671 2.16052 -0.26919 1.53273 -2.11865 -0.31673 -0.05089 1.86343 1.91686 -2.45200 -1.37764 0.26570 2.95619 -1.68367 2.53499 0.67395 0.87994 -0.98109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000022 0.001397 0.000460 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.475839e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 19 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 20 13 15 26 18 17 22 19 23 21 22 24 25 27 28 1.39 1.4078 1.4222 1.4903 1.0257 1.0337 1.5374 1.5117 0.971 0.9767 0.9855 0.9895 1.8048 0.9885 0.966 1.7574 1.7611 0.9655 1.8631 0.9801 1.8491 0.9696 0.9783 0.9657 0.9704 0.9783 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 14 11 11 21 19 19 24 13 13 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 22 22 14 19 19 21 22 22 24 25 25 27 28 28 110.6196 110.6533 108.6007 109.033 110.971 106.9015 116.1898 115.3749 106.5434 101.1717 104.9648 105.0307 98.8946 111.087 105.8448 105.6788 96.5229 123.4161 94.2477 103.185 98.5964 94.6892 93.4901 103.233 108.5403 97.3364 104.4096 100.9198 112.3196 105.3143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 5 10 12 10 18 16 5 5 10 12 10 18 6 7 11 13 14 19 22 6 7 11 13 14 19 12 10 20 26 18 23 20 12 10 20 26 18 23 27 8 1 7 4 3 1 27 8 1 7 4 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.8975 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.0118 165.606 167.0489 168.1837 168.7546 163.2956 176.1074 182.3394 174.3597 178.5941 183.8776 183.804 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 8 8 17 17 9 9 14 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 16 16 16 16 18 18 18 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 20 20 20 20 26 26 26 26 20 20 20 20 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 21 22 21 22 27 28 27 28 11 21 11 21 24 25 24 53.4969 179.2631 -68.301 57.4652 172.9173 -61.3165 -28.2075 81.2672 101.2184 -149.3068 137.4604 27.7381 7.8915 -101.8309 -82.9508 20.4156 20.462 123.8284 -15.4197 87.825 -121.3868 -18.1421 -2.9201 106.7737 109.7996 -140.5066 -78.9602 15.169 169.3945 -96.4764 145.2529 38.6426 50.3868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0292222170 PCM SMD-Coulomb. 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0.000000 1.422219 2.312859 2.304410 0.000000 1.490313 2.339790 2.388413 2.340121 0.000000 2.150013 2.614370 2.769029 3.276889 1.025750 0.000000 2.147108 3.273710 2.686883 2.647918 1.033743 1.650650 0.000000 3.013107 4.161049 3.179934 1.940106 3.606879 4.570367 3.333476 0.000000 4.340843 5.582312 4.718675 3.476302 4.130774 5.033207 3.434533 2.253369 0.000000 3.472497 4.723523 3.641127 3.672432 2.544108 2.969641 1.511720 3.565471 2.915915 0.000000 3.459409 4.795493 3.266972 3.644837 2.899609 3.350273 1.958016 3.245200 2.953417 0.985507 0.000000 3.576744 3.753466 3.912284 4.799135 2.552168 1.537369 2.928630 6.042407 6.346038 3.866997 4.272788 0.000000 4.019883 4.467715 4.252605 5.120822 2.813793 1.952066 2.834149 6.096754 6.103593 3.394686 3.854115 0.988495 0.000000 3.801158 5.065238 4.146746 3.633963 2.979483 3.603879 2.009195 3.251411 2.076120 0.989472 1.567180 4.641769 4.217822 0.000000 3.792035 3.882818 3.826332 5.134295 3.073585 2.089324 3.468505 6.357007 6.880753 4.364157 4.581247 0.965995 1.559390 5.220503 0.000000 3.838373 5.064092 3.825637 2.880893 4.255014 5.182420 3.776508 0.970979 1.891398 3.612018 3.181722 6.586748 6.512169 3.195964 6.899186 0.000000 4.512621 5.629475 4.448906 3.433657 5.103355 6.045075 4.702713 1.543274 2.572586 4.574337 4.110442 7.474058 7.441761 4.129184 7.753243 0.965503 0.000000 4.589482 5.776181 5.131577 3.861942 4.075391 4.905957 3.336034 3.043653 0.976660 2.735709 3.077495 6.120210 5.810096 1.761138 6.759125 2.831227 3.538727 0.000000 4.209765 5.250987 4.995621 3.411094 3.708654 4.583712 3.172272 3.013426 1.533347 3.013399 3.487024 5.866492 5.682936 2.139679 6.562269 3.092115 3.771146 0.980106 0.000000 3.702511 5.010361 2.911904 3.796812 3.841964 4.328080 3.210902 2.994533 3.591183 2.767183 1.804819 5.297299 5.058969 3.138716 5.327302 2.807592 3.496521 4.138961 4.583175 0.000000 2.967831 4.191778 1.993000 3.288530 3.316758 3.752823 2.917192 2.945466 3.992444 2.945922 2.117459 4.750620 4.672523 3.442881 4.699566 3.064755 3.744647 4.517856 4.774337 0.969608 0.000000 3.689634 5.024935 3.117090 3.412127 3.965163 4.643139 3.348602 2.196570 2.893265 2.944710 2.104599 5.803206 5.617766 3.012699 5.934294 1.863091 2.526772 3.600542 4.045250 0.978264 1.526892 0.000000 3.727169 4.336402 4.899561 2.888894 3.416176 4.287217 3.412241 3.431404 3.088506 4.009863 4.540298 5.633736 5.740002 3.441901 6.362252 3.958540 4.518675 2.815534 1.849130 5.525526 5.398977 5.027067 0.000000 3.815656 4.286917 5.075424 3.311629 3.209476 3.918802 3.296716 4.147328 3.722163 4.006469 4.687860 5.114889 5.231092 3.564246 5.919855 4.697784 5.347148 3.274082 2.342556 5.879533 5.701038 5.519008 0.965734 0.000000 2.837173 3.473893 4.012448 1.932838 2.798529 3.742277 2.931766 2.780448 3.055309 3.756087 4.144610 5.194469 5.393761 3.350017 5.824309 3.477655 4.055092 3.029509 2.195260 4.925449 4.680014 4.449269 0.970374 1.529927 0.000000 4.922873 5.722915 5.033513 5.734749 3.621947 3.146227 3.105553 6.202615 5.661014 2.810718 3.333144 2.729517 1.757352 3.593859 3.189863 6.368409 7.328877 5.260890 5.385963 4.799699 4.754473 5.374240 5.966378 5.534816 5.789289 0.000000 4.383734 5.352718 4.523093 5.023247 3.112368 2.908174 2.390498 5.320646 4.690737 1.849173 2.442315 2.998621 2.167219 2.624538 3.519304 5.439507 6.401518 4.315550 4.493128 4.046445 4.085604 4.528000 5.222647 4.898929 5.046522 0.978346 0.000000 5.553933 6.302555 5.830336 6.272743 4.148630 3.703840 3.643591 6.748960 5.956094 3.296273 3.975958 3.236014 2.304005 3.896548 3.832827 6.899140 7.863584 5.412293 5.502564 5.578977 5.590228 6.070225 6.075073 5.549145 6.044689 0.965263 1.545227 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:.2147,-1.6766,-.136;.7518,-2.8742,.3215;.3402,-1.5793,-1.5348;-1.1601,-1.5772,.2143;.9172,-.5507,.5422;1.9409,-.5511,.4773;.6052,.3958,.2675;-2.4915,-.4483,-.6324;-2.6195,1.575,.3511;.2407,1.7956,-.1717;-.048,1.6353,-1.1002;3.4519,-.2696,.4422;3.4219,.7078,.2975;-.5897,2.0102,.3218;3.8564,-.6416,-.3522;-2.9428,.3171,-1.0239;-3.813,-.0027,-1.2934;-2.1771,2.0456,1.0837;-2.0358,1.3404,1.7495;-.7085,.9126,-2.6164;-.2671,.0578,-2.4956;-1.5948,.7635,-2.23;-1.7092,-.2116,2.7002;-.8717,-.1131,3.1707;-1.4952,-.7785,1.9423;2.9755,2.3935,.0803;2.0006,2.3231,.0379;3.1588,2.9253,.8648; 0.5670553 0.4641049 0.3953282 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= 1.44D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -5.49634267e-01 9.65606093e-01 1.39101655e-02 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 -0.004832892 -0.000272579 -0.006669946 0.007506420 -0.007219459 0.000430794 -0.006311664 0.001020629 0.006402131 0.001749207 0.008992420 -0.003026418 -0.000706615 -0.000704519 -0.001529798 0.002441041 0.003944620 0.001277965 0.003032284 -0.001952262 0.001444077 0.003565086 -0.004622813 0.000286898 0.000560589 0.002684098 0.003561241 -0.003229989 -0.000083955 -0.000875018 -0.000296770 -0.000176097 -0.000759719 -0.000433218 -0.002282464 -0.001485107 -0.000419657 0.000011323 -0.000229806 -0.001276450 -0.000921234 0.000953193 0.000209442 -0.002159055 0.002725085 -0.003563826 -0.000144665 -0.002022605 0.000748766 0.002944803 0.000943507 -0.001325397 0.000522379 -0.002436262 0.001482315 -0.000482152 -0.001059651 -0.002458624 0.000784135 0.000016545 0.001229064 -0.002802954 0.003147865 0.001471708 0.002181833 -0.001367819 -0.000062254 0.002366577 -0.002547782 -0.000735504 -0.003896342 -0.000959675 0.001602987 0.000289498 0.004847293 -0.000711116 -0.001499865 0.001756002 0.002598063 0.004758936 0.000472643 -0.001832994 -0.001280835 -0.003295633 0.008992420 0.002807540 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.555433926012 -936.555441011544 -0.000007085533 -936.555441021909 -0.000000010364 -936.555441090962 -0.000000069053 -936.555441093697 -0.000000002735 -936.555441093785 -0.000000000088 -936.555441093773 0.000000000011 -936.555441094 7 9.335029202403e+02 -4.108420465588e+03 1.293468304556e+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) PT27095.700S Fri May 5 10:47:34 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 1.008832 -0.426121 -0.421647 -0.461968 -0.999065 0.588791 0.670550 0.323416 0.347190 -0.965841 0.448844 -0.746676 0.443855 0.459351 0.323477 -0.658594 0.354989 -0.755666 0.416003 -0.683655 0.308819 0.387598 -0.566815 0.295966 0.292176 -0.703464 0.401324 0.318334 -0.00000 -24.66426 -24.65548 -24.65297 -19.16838 -19.13995 -19.13740 -19.13273 -19.13241 -19.12939 -19.12386 -19.11764 -6.87681 -1.21509 -1.17319 -1.16816 -1.06950 -1.03231 -1.02684 -1.02397 -1.02150 -1.01171 -1.00857 -0.99843 -0.60322 -0.58207 -0.55553 -0.54897 -0.54356 -0.54062 -0.53507 -0.53309 -0.52525 -0.52269 -0.51501 -0.50504 -0.44554 -0.43540 -0.43427 -0.42599 -0.42388 -0.41742 -0.41421 -0.41024 -0.40058 -0.39386 -0.39096 -0.38446 -0.38176 -0.37330 -0.34141 -0.33643 -0.33343 -0.32877 -0.32760 -0.32216 -0.31766 -0.00630 0.01805 0.02558 0.02745 0.06090 0.06689 0.07292 0.08280 0.10008 0.10701 0.11407 0.12583 0.13215 0.13468 0.13802 0.14435 0.15087 0.15938 0.16127 0.16623 0.17641 0.17975 0.18226 0.18409 0.18811 0.20324 0.20786 0.21190 0.21481 0.22633 0.22931 0.23380 0.23615 0.24212 0.24327 0.24696 0.24863 0.26141 0.26433 0.26675 0.27341 0.27596 0.28166 0.28463 0.28863 0.29212 0.29993 0.30528 0.30912 0.31463 0.32167 0.32359 0.33673 0.35053 0.37193 0.38112 0.39024 0.40174 0.42291 0.42925 0.43457 0.44822 0.45738 0.47478 0.48861 0.50082 0.50993 0.51506 0.52512 0.53406 0.54295 0.55762 0.56301 0.56894 0.57435 0.58466 0.58785 0.59901 0.61309 0.62046 0.64071 0.65354 0.65828 0.66743 0.68993 0.70676 0.72807 0.78403 0.93215 0.94208 0.94674 0.95078 0.96027 0.96471 0.97892 0.98838 0.99998 1.00729 1.01122 1.02963 1.03392 1.05088 1.05723 1.06281 1.06879 1.08172 1.08335 1.08843 1.09498 1.10492 1.11935 1.14197 1.16954 1.18440 1.22552 1.25192 1.25872 1.27855 1.28776 1.29589 1.30504 1.31427 1.32025 1.33006 1.34168 1.34254 1.35601 1.36373 1.37074 1.38001 1.39129 1.39252 1.40353 1.40987 1.42767 1.42926 1.44600 1.45455 1.45639 1.46349 1.47949 1.48848 1.49998 1.51977 1.52370 1.54203 1.55472 1.56504 1.59142 1.60128 1.62217 1.62684 1.63184 1.66038 1.67125 1.69746 1.71573 1.71984 1.73340 1.76516 1.78336 1.78771 1.81801 1.85330 1.89081 1.97245 2.00861 2.01719 2.02512 2.02982 2.04356 2.07956 2.12351 2.15961 2.19468 2.23123 2.24117 2.24680 2.28147 2.30624 2.32174 2.34714 2.36343 2.37984 2.39052 2.40412 2.42997 2.50223 2.53091 2.58229 2.60392 2.63992 2.65777 2.68915 2.70190 2.71908 2.72962 2.73264 2.75392 2.77644 2.81558 2.83040 2.89487 2.96008 3.07303 3.08022 3.08737 3.09351 3.09936 3.11476 3.13571 3.13649 3.15262 3.15779 3.16591 3.17339 3.17845 3.19386 3.23747 3.27568 3.30692 3.32161 3.32721 3.33045 3.34906 3.35873 3.36949 3.46604 3.62053 3.67401 3.69772 3.70237 3.71964 3.72717 3.74331 3.77486 3.79511 3.79981 3.81418 3.81971 3.83586 3.84397 3.87508 3.88104 3.89625 3.90274 3.91526 3.92303 3.93965 3.94454 3.94963 3.95631 3.97004 4.07957 4.23107 4.25341 4.38133 4.63842 4.65050 4.99029 4.99125 5.01238 5.02401 5.03679 5.05406 5.07648 5.13478 5.35614 5.37999 5.38646 5.39716 5.40957 5.46673 5.49275 5.55450 5.61763 5.63849 5.64163 5.65152 5.66061 5.70683 5.71461 5.76017 6.31376 6.32848 6.34591 6.41194 6.43298 6.43943 6.49821 6.61057 6.64338 14.54615 49.87092 49.88971 49.89518 49.90287 49.91615 49.93029 49.94158 49.98922 66.82516 66.84026 66.85120 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 0.966537 -0.394781 -0.411256 -0.430578 -0.933131 0.590240 0.628062 0.323096 0.354530 -0.898838 0.394022 -0.738228 0.429894 0.440333 0.325321 -0.668279 0.357993 -0.741892 0.391837 -0.666020 0.315392 0.361654 -0.615718 0.299996 0.307351 -0.718473 0.409891 0.321044 -0.00000 3.15090768e-01 7.00075687e-01 3.07227334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8009 1.7794 0.7809 2.1018 -62.8139 -95.5813 -84.1612 10.8330 11.3238 8.1485 18.0383 -14.7292 -3.3091 10.8330 11.3238 8.1485 -24.9111 16.9613 35.5717 19.9383 -21.8719 -55.2602 20.9589 -9.6272 10.0588 25.3090 -1409.9384 -1312.4233 -933.6412 48.7336 114.6743 112.5057 40.0830 52.8373 64.2667 -506.2765 -459.2958 -364.4943 66.4387 79.4036 30.6064 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5554411 1.535E-9 2.52E-5 -8.9005541,10.427959,-1.5274049,11.6447707,2.5855057,9.377097 C01 [X(B1F3H16O8)] -0.5622744 -0.199564 -0.5725369 0.000034048 0.000025956 -0.000070399 0.000008096 -0.000026843 0.000008687 -0.000003079 0.000005855 0.000040465 -0.000018512 -0.000018013 0.000013363 0.000027988 -0.000017176 -0.000024516 0.000039786 0.000059070 -0.000005385 -0.000067467 0.000012612 -0.000016161 -0.000007123 -0.000000236 -0.000014290 0.000004725 -0.000006422 0.000046249 0.000022384 -0.000039693 -0.000002459 0.000005623 0.000028745 0.000060925 -0.000025397 -0.000016788 0.000005146 -0.000010826 0.000005273 -0.000016555 -0.000009239 -0.000022438 0.000025833 0.000008381 -0.000005283 -0.000017522 0.000026814 0.000006827 0.000027289 0.000002317 0.000000922 -0.000010367 -0.000032577 0.000047806 -0.000050066 0.000033440 -0.000011459 0.000020285 -0.000028686 -0.000005524 -0.000043247 0.000034126 -0.000020585 0.000008290 -0.000008484 -0.000023195 0.000025847 -0.000045023 -0.000012154 -0.000021643 0.000013136 0.000020737 -0.000002913 -0.000012009 0.000008518 -0.000012692 -0.000005733 0.000010558 0.000008884 0.000012060 -0.000007213 0.000020394 0.000001232 0.000000143 -0.000003444 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2382,-.5497,.9159;2.2599,-1.4617,1.1537;.517,-.294,2.0976;1.7643,.6748,.4195;.347,-1.0999,-.1443;-.0229,-2.0425,.0195;-.4609,-.5063,-.396;.8999,2.411,.4701;-.3368,2.783,-1.3765;-1.7024,.2892,-.7294;-1.8678,.752,.1248;-.7799,-3.3796,.072;-1.6527,-3.0749,-.278;-1.394,.9965,-1.3489;-.942,-3.6515,.9846;.2407,3.1197,.3928;.6854,3.9233,.6906;-.5673,2.3015,-2.1944;.2622,1.8294,-2.4171;-1.6873,1.5715,1.7227;-1.0654,.9176,2.0773;-1.1005,2.2683,1.3663;1.8628,.9043,-2.4586;1.7006,.0266,-2.8275;1.9436,.7536,-1.5034;-3.0121,-2.1878,-.9512;-2.6449,-1.2815,-.9823;-3.185,-2.4245,-1.8709; Gaussian 16 GINC-CIBELES2-210 LAMSABHI Optimization 8h2O-BF3/ CONF133 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:1.2382,-.5497,.9159;2.2599,-1.4617,1.1537;.517,-.294,2.0976;1.7643,.6748,.4195;.347,-1.0999,-.1443;-.0229,-2.0425,.0195;-.4609,-.5062,-.396;.8999,2.411,.4701;-.3368,2.783,-1.3765;-1.7024,.2892,-.7294;-1.8678,.752,.1248;-.7799,-3.3796,.072;-1.6527,-3.0749,-.278;-1.394,.9965,-1.3489;-.942,-3.6515,.9846;.2407,3.1197,.3928;.6854,3.9233,.6906;-.5673,2.3015,-2.1944;.2622,1.8294,-2.4171;-1.6873,1.5715,1.7227;-1.0654,.9176,2.0773;-1.1005,2.2683,1.3663;1.8628,.9043,-2.4586;1.7006,.0266,-2.8275;1.9436,.7536,-1.5034;-3.0121,-2.1878,-.9512;-2.6449,-1.2815,-.9823;-3.185,-2.4245,-1.8709; Optimization 8h2O-BF3/ CONF133 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/CONF133/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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 19 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 20 13 15 26 18 17 22 19 23 21 22 24 25 27 28 1.39 1.4078 1.4222 1.4903 1.0257 1.0337 1.5374 1.5117 0.971 0.9767 0.9855 0.9895 1.8048 0.9885 0.966 1.7574 1.7611 0.9655 1.8631 0.9801 1.8491 0.9696 0.9783 0.9657 0.9704 0.9783 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 14 11 11 21 19 19 24 13 13 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 22 22 14 19 19 21 22 22 24 25 25 27 28 28 110.6196 110.6533 108.6007 109.033 110.971 106.9015 116.1898 115.3749 106.5434 101.1717 104.9648 105.0307 98.8946 111.087 105.8448 105.6788 96.5229 123.4161 94.2477 103.185 98.5964 94.6892 93.4901 103.233 108.5403 97.3364 104.4096 100.9198 112.3196 105.3143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 5 10 12 10 18 16 5 5 10 12 10 18 16 6 7 11 13 14 19 22 6 7 11 13 14 19 22 12 10 20 26 18 23 20 12 10 20 26 18 23 20 27 8 1 7 4 3 1 27 8 1 7 4 3 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.8975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.0118 165.606 167.0489 168.1837 168.7546 163.2956 176.1074 182.3394 174.3597 178.5941 183.8776 183.804 188.2492 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 8 8 17 17 9 9 14 14 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 16 16 16 16 18 18 18 18 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 20 20 20 20 26 26 26 26 20 20 20 20 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 21 22 21 22 27 28 27 28 11 21 11 21 24 25 24 25 53.4969 179.2631 -68.301 57.4652 172.9173 -61.3165 -28.2075 81.2672 101.2184 -149.3068 137.4604 27.7381 7.8915 -101.8309 -82.9508 20.4156 20.462 123.8284 -15.4197 87.825 -121.3868 -18.1421 -2.9201 106.7737 109.7996 -140.5066 -78.9602 15.169 169.3945 -96.4764 145.2529 38.6426 50.3868 -56.2236 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00090 0.00121 0.00219 0.00284 0.00317 0.00423 0.00519 0.00621 0.00756 0.00774 0.00837 0.00894 0.00929 0.00984 0.01063 0.01175 0.01179 0.01287 0.01363 0.01595 0.01682 0.01733 0.01832 0.01968 0.02085 0.02314 0.02344 0.02502 0.02625 0.02648 0.03267 0.03683 0.03771 0.04128 0.04529 0.05265 0.05565 0.06096 0.06818 0.06969 0.07486 0.07657 0.08443 0.08578 0.09292 0.09417 0.09970 0.11147 0.12027 0.14378 0.16979 0.18047 0.19822 0.24250 0.28664 0.29039 0.33870 0.34766 0.35396 0.39417 0.43137 0.43883 0.44607 0.45406 0.45840 0.47565 0.48799 0.49770 0.50123 0.50568 0.52360 0.52513 0.52624 0.52668 0.74189 0.92179 1.23920 1.39279 Angle between quadratic step and forces= 62.47 degrees. 1 2 3 0.00191362 0.00000503 0.00000000 0.00000440 0.00000125 0.00000125 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 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 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 2.62670 2.66026 2.68760 2.81628 1.93839 1.95349 2.90521 2.85674 1.83488 1.84562 1.86234 1.86983 3.41061 1.86798 1.82547 3.32091 3.32807 1.82454 3.52073 1.85213 3.49435 1.83229 1.84865 1.82497 1.83374 1.84881 1.82408 1.93068 1.93126 1.89544 1.90298 1.93681 1.86578 2.02789 2.01367 1.85953 1.76578 1.83198 1.83313 1.72604 1.93883 1.84734 1.84444 1.68464 2.15402 1.64493 1.80092 1.72083 1.65264 1.63171 1.80176 1.89439 1.69884 1.82229 1.76138 1.96035 1.83808 2.96527 3.19416 2.89037 2.91555 2.93536 2.94532 2.85005 3.07365 3.18242 3.04315 3.11705 3.20927 3.20798 3.28557 0.93370 3.12873 -1.19208 1.00296 3.01798 -1.07017 -0.49231 1.41838 1.76659 -2.60590 2.39914 0.48412 0.13773 -1.77728 -1.44776 0.35632 0.35713 2.16121 -0.26912 1.53284 -2.11860 -0.31664 -0.05096 1.86355 1.91636 -2.45230 -1.37812 0.26475 2.95649 -1.68383 2.53514 0.67444 0.87942 -0.98129 0.00002 0.00005 -0.00003 0.00002 -0.00005 0.00002 0.00002 -0.00004 -0.00001 0.00003 0.00001 -0.00001 -0.00005 -0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00002 0.00003 -0.00002 0.00003 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00004 -0.00005 -0.00001 -0.00000 -0.00001 -0.00006 0.00003 0.00002 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00004 -0.00001 -0.00000 -0.00003 -0.00001 0.00002 -0.00009 0.00001 -0.00001 -0.00006 -0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 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 0.00007 0.00029 -0.00022 -0.00002 -0.00080 0.00100 0.00328 -0.00364 -0.00002 0.00014 0.00043 -0.00016 -0.00543 0.00000 -0.00004 -0.00016 0.00249 -0.00001 0.00272 0.00011 -0.00168 0.00010 -0.00015 -0.00005 -0.00002 0.00001 0.00002 -0.00026 0.00024 0.00009 -0.00008 0.00007 -0.00005 -0.00038 0.00013 -0.00040 0.00038 0.00037 -0.00003 -0.00001 0.00043 -0.00004 0.00008 0.00074 0.00567 -0.00143 -0.00012 -0.00126 0.00041 0.00186 -0.00017 0.00423 0.00003 0.00013 -0.00144 -0.00171 -0.00015 -0.00125 -0.00054 0.00107 0.00082 -0.00089 0.00093 -0.00238 -0.00025 -0.00010 0.00106 -0.00000 0.00097 0.00024 0.00147 -0.00082 -0.00164 -0.00060 -0.00142 -0.00051 -0.00134 0.00121 0.00137 0.00053 0.00069 0.00043 0.00056 0.00113 0.00126 0.00040 -0.00000 0.00067 0.00026 0.00059 0.00047 -0.00013 -0.00026 -0.00212 -0.00341 -0.00149 -0.00279 0.00166 0.00218 -0.00078 -0.00026 -0.00052 -0.00152 0.00101 0.00001 0.00007 0.00029 -0.00022 -0.00002 -0.00080 0.00100 0.00328 -0.00364 -0.00002 0.00014 0.00043 -0.00016 -0.00543 0.00000 -0.00004 -0.00016 0.00249 -0.00001 0.00272 0.00011 -0.00168 0.00010 -0.00015 -0.00005 -0.00002 0.00001 0.00002 -0.00026 0.00024 0.00009 -0.00008 0.00007 -0.00005 -0.00038 0.00013 -0.00040 0.00038 0.00037 -0.00003 -0.00001 0.00043 -0.00004 0.00008 0.00073 0.00567 -0.00143 -0.00012 -0.00126 0.00041 0.00186 -0.00017 0.00423 0.00003 0.00013 -0.00144 -0.00171 -0.00016 -0.00125 -0.00054 0.00107 0.00082 -0.00089 0.00093 -0.00238 -0.00025 -0.00010 0.00106 -0.00000 0.00097 0.00024 0.00147 -0.00082 -0.00164 -0.00060 -0.00142 -0.00051 -0.00134 0.00121 0.00137 0.00053 0.00069 0.00043 0.00056 0.00113 0.00126 0.00040 -0.00000 0.00067 0.00026 0.00059 0.00047 -0.00014 -0.00026 -0.00212 -0.00341 -0.00149 -0.00278 0.00167 0.00218 -0.00078 -0.00026 -0.00052 -0.00152 0.00101 0.00001 2.62677 2.66056 2.68738 2.81627 1.93758 1.95449 2.90848 2.85309 1.83486 1.84576 1.86277 1.86967 3.40518 1.86799 1.82543 3.32075 3.33056 1.82452 3.52346 1.85224 3.49267 1.83240 1.84850 1.82493 1.83372 1.84882 1.82411 1.93042 1.93151 1.89553 1.90291 1.93688 1.86573 2.02751 2.01380 1.85913 1.76616 1.83235 1.83311 1.72603 1.93926 1.84730 1.84452 1.68538 2.15968 1.64351 1.80080 1.71957 1.65304 1.63357 1.80159 1.89862 1.69887 1.82242 1.75994 1.95864 1.83792 2.96403 3.19362 2.89144 2.91637 2.93447 2.94626 2.84766 3.07341 3.18232 3.04421 3.11705 3.21024 3.20823 3.28704 0.93288 3.12709 -1.19267 1.00154 3.01746 -1.07151 -0.49110 1.41975 1.76712 -2.60521 2.39957 0.48468 0.13886 -1.77602 -1.44736 0.35632 0.35780 2.16148 -0.26854 1.53330 -2.11873 -0.31690 -0.05309 1.86014 1.91487 -2.45509 -1.37645 0.26693 2.95571 -1.68409 2.53462 0.67292 0.88042 -0.98128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000022 0.008800 0.001913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.572663e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 944.9130465969 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) -0.0305896441 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.389990 0.000000 1.407750 2.300440 0.000000 1.422219 2.312859 2.304410 0.000000 1.490313 2.339790 2.388413 2.340121 0.000000 2.150013 2.614370 2.769029 3.276889 1.025750 0.000000 2.147108 3.273710 2.686883 2.647918 1.033743 1.650650 0.000000 3.013107 4.161049 3.179934 1.940106 3.606879 4.570367 3.333476 0.000000 4.340843 5.582312 4.718675 3.476302 4.130774 5.033207 3.434533 2.253369 0.000000 3.472497 4.723523 3.641127 3.672432 2.544108 2.969641 1.511720 3.565471 2.915915 0.000000 3.459409 4.795493 3.266972 3.644837 2.899609 3.350273 1.958016 3.245200 2.953417 0.985507 0.000000 3.576744 3.753466 3.912284 4.799135 2.552168 1.537369 2.928630 6.042407 6.346038 3.866997 4.272788 0.000000 4.019883 4.467715 4.252605 5.120822 2.813793 1.952066 2.834149 6.096754 6.103593 3.394686 3.854115 0.988495 0.000000 3.801158 5.065238 4.146746 3.633963 2.979483 3.603879 2.009195 3.251411 2.076120 0.989472 1.567180 4.641769 4.217822 0.000000 3.792035 3.882818 3.826332 5.134295 3.073585 2.089324 3.468505 6.357007 6.880753 4.364157 4.581247 0.965995 1.559390 5.220503 0.000000 3.838373 5.064092 3.825637 2.880893 4.255014 5.182420 3.776508 0.970979 1.891398 3.612018 3.181722 6.586748 6.512169 3.195964 6.899186 0.000000 4.512621 5.629475 4.448906 3.433657 5.103355 6.045075 4.702713 1.543274 2.572586 4.574337 4.110442 7.474058 7.441761 4.129184 7.753243 0.965503 0.000000 4.589482 5.776181 5.131577 3.861942 4.075391 4.905957 3.336034 3.043653 0.976660 2.735709 3.077495 6.120210 5.810096 1.761138 6.759125 2.831227 3.538727 0.000000 4.209765 5.250987 4.995621 3.411094 3.708654 4.583712 3.172272 3.013426 1.533347 3.013399 3.487024 5.866492 5.682936 2.139679 6.562269 3.092115 3.771146 0.980106 0.000000 3.702511 5.010361 2.911904 3.796812 3.841964 4.328080 3.210902 2.994533 3.591183 2.767183 1.804819 5.297299 5.058969 3.138716 5.327302 2.807592 3.496521 4.138961 4.583175 0.000000 2.967831 4.191778 1.993000 3.288530 3.316758 3.752823 2.917192 2.945466 3.992444 2.945922 2.117459 4.750620 4.672523 3.442881 4.699566 3.064755 3.744647 4.517856 4.774337 0.969608 0.000000 3.689634 5.024935 3.117090 3.412127 3.965163 4.643139 3.348602 2.196570 2.893265 2.944710 2.104599 5.803206 5.617766 3.012699 5.934294 1.863091 2.526772 3.600542 4.045250 0.978264 1.526892 0.000000 3.727169 4.336402 4.899561 2.888894 3.416176 4.287217 3.412241 3.431404 3.088506 4.009863 4.540298 5.633736 5.740002 3.441901 6.362252 3.958540 4.518675 2.815534 1.849130 5.525526 5.398977 5.027067 0.000000 3.815656 4.286917 5.075424 3.311629 3.209476 3.918802 3.296716 4.147328 3.722163 4.006469 4.687860 5.114889 5.231092 3.564246 5.919855 4.697784 5.347148 3.274082 2.342556 5.879533 5.701038 5.519008 0.965734 0.000000 2.837173 3.473893 4.012448 1.932838 2.798529 3.742277 2.931766 2.780448 3.055309 3.756087 4.144610 5.194469 5.393761 3.350017 5.824309 3.477655 4.055092 3.029509 2.195260 4.925449 4.680014 4.449269 0.970374 1.529927 0.000000 4.922873 5.722915 5.033513 5.734749 3.621947 3.146227 3.105553 6.202615 5.661014 2.810718 3.333144 2.729517 1.757352 3.593859 3.189863 6.368409 7.328877 5.260890 5.385963 4.799699 4.754473 5.374240 5.966378 5.534816 5.789289 0.000000 4.383734 5.352718 4.523093 5.023247 3.112368 2.908174 2.390498 5.320646 4.690737 1.849173 2.442315 2.998621 2.167219 2.624538 3.519304 5.439507 6.401518 4.315550 4.493128 4.046445 4.085604 4.528000 5.222647 4.898929 5.046522 0.978346 0.000000 5.553933 6.302555 5.830336 6.272743 4.148630 3.703840 3.643591 6.748960 5.956094 3.296273 3.975958 3.236014 2.304005 3.896548 3.832827 6.899140 7.863584 5.412293 5.502564 5.578977 5.590228 6.070225 6.075073 5.549145 6.044689 0.965263 1.545227 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:.2147,-1.6766,-.136;.7518,-2.8742,.3215;.3402,-1.5793,-1.5348;-1.1601,-1.5772,.2143;.9172,-.5507,.5422;1.9409,-.5511,.4773;.6052,.3958,.2675;-2.4915,-.4483,-.6324;-2.6195,1.575,.3511;.2407,1.7956,-.1717;-.048,1.6353,-1.1002;3.4519,-.2696,.4422;3.4219,.7078,.2975;-.5897,2.0102,.3218;3.8564,-.6416,-.3522;-2.9428,.3171,-1.0239;-3.813,-.0027,-1.2934;-2.1771,2.0456,1.0837;-2.0358,1.3404,1.7495;-.7085,.9126,-2.6164;-.2671,.0578,-2.4956;-1.5948,.7635,-2.23;-1.7092,-.2116,2.7002;-.8717,-.1131,3.1707;-1.4952,-.7785,1.9423;2.9755,2.3935,.0803;2.0006,2.3231,.0379;3.1588,2.9253,.8648; 0.5670553 0.4641049 0.3953282 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= 1.44D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555441093779 -936.555441094 1 9.335029224127e+02 -4.108420465989e+03 1.293468302785e+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= 870000000 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= 3.93D+01 9.44D-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= 1.83D+00 1.36D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.22D-02 2.71D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.12D-04 1.07D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.16D-07 4.44D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.94D-10 1.29D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.47D-13 3.88D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.66D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.414 -1.969 104.154 0.508 0.080 101.200 100.989 -2.348 97.738 0.823 0.627 95.997 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7651.800S Fri May 5 11:03:31 2023 -24.66426 -24.65548 -24.65297 -19.16838 -19.13995 -19.13740 -19.13273 -19.13241 -19.12939 -19.12386 -19.11764 -6.87681 -1.21509 -1.17319 -1.16816 -1.06950 -1.03231 -1.02684 -1.02397 -1.02150 -1.01171 -1.00857 -0.99843 -0.60322 -0.58207 -0.55553 -0.54897 -0.54356 -0.54062 -0.53507 -0.53309 -0.52525 -0.52269 -0.51501 -0.50504 -0.44554 -0.43540 -0.43427 -0.42599 -0.42388 -0.41742 -0.41421 -0.41024 -0.40058 -0.39386 -0.39096 -0.38446 -0.38176 -0.37330 -0.34141 -0.33643 -0.33343 -0.32877 -0.32760 -0.32216 -0.31766 -0.00630 0.01805 0.02558 0.02745 0.06090 0.06689 0.07292 0.08280 0.10008 0.10701 0.11407 0.12583 0.13215 0.13468 0.13802 0.14435 0.15087 0.15938 0.16127 0.16623 0.17641 0.17975 0.18226 0.18409 0.18811 0.20324 0.20786 0.21190 0.21481 0.22633 0.22931 0.23380 0.23615 0.24212 0.24327 0.24696 0.24863 0.26141 0.26433 0.26675 0.27341 0.27596 0.28166 0.28463 0.28863 0.29212 0.29993 0.30528 0.30912 0.31463 0.32167 0.32359 0.33673 0.35053 0.37193 0.38112 0.39024 0.40174 0.42291 0.42925 0.43457 0.44822 0.45738 0.47478 0.48861 0.50082 0.50993 0.51506 0.52512 0.53406 0.54295 0.55762 0.56301 0.56894 0.57435 0.58466 0.58785 0.59901 0.61309 0.62046 0.64071 0.65354 0.65828 0.66743 0.68993 0.70676 0.72807 0.78403 0.93215 0.94208 0.94674 0.95078 0.96027 0.96471 0.97892 0.98838 0.99998 1.00729 1.01122 1.02963 1.03392 1.05088 1.05723 1.06281 1.06879 1.08172 1.08335 1.08843 1.09498 1.10492 1.11935 1.14197 1.16954 1.18440 1.22552 1.25192 1.25872 1.27855 1.28776 1.29589 1.30504 1.31427 1.32025 1.33006 1.34168 1.34254 1.35601 1.36373 1.37074 1.38001 1.39129 1.39252 1.40353 1.40987 1.42767 1.42926 1.44600 1.45455 1.45639 1.46349 1.47949 1.48848 1.49998 1.51977 1.52370 1.54203 1.55472 1.56504 1.59142 1.60128 1.62217 1.62684 1.63184 1.66038 1.67125 1.69746 1.71573 1.71984 1.73340 1.76516 1.78336 1.78771 1.81801 1.85330 1.89081 1.97245 2.00861 2.01719 2.02512 2.02982 2.04356 2.07956 2.12351 2.15961 2.19468 2.23123 2.24117 2.24680 2.28147 2.30624 2.32174 2.34714 2.36343 2.37984 2.39052 2.40412 2.42997 2.50223 2.53091 2.58229 2.60392 2.63992 2.65777 2.68915 2.70190 2.71908 2.72962 2.73264 2.75392 2.77644 2.81558 2.83040 2.89487 2.96008 3.07303 3.08022 3.08737 3.09351 3.09936 3.11476 3.13571 3.13649 3.15262 3.15779 3.16591 3.17339 3.17845 3.19386 3.23747 3.27568 3.30692 3.32161 3.32721 3.33045 3.34906 3.35873 3.36949 3.46604 3.62053 3.67401 3.69772 3.70237 3.71964 3.72717 3.74331 3.77486 3.79511 3.79981 3.81418 3.81971 3.83586 3.84397 3.87508 3.88104 3.89625 3.90274 3.91526 3.92303 3.93965 3.94454 3.94963 3.95631 3.97004 4.07957 4.23107 4.25341 4.38133 4.63842 4.65050 4.99029 4.99125 5.01238 5.02401 5.03679 5.05406 5.07648 5.13478 5.35614 5.37999 5.38646 5.39716 5.40957 5.46673 5.49275 5.55450 5.61763 5.63849 5.64163 5.65152 5.66061 5.70683 5.71461 5.76017 6.31376 6.32848 6.34591 6.41194 6.43298 6.43943 6.49821 6.61057 6.64338 14.54615 49.87092 49.88971 49.89518 49.90287 49.91615 49.93029 49.94158 49.98922 66.82516 66.84026 66.85120 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 0.966537 -0.394781 -0.411256 -0.430577 -0.933131 0.590240 0.628062 0.323096 0.354530 -0.898838 0.394022 -0.738229 0.429894 0.440333 0.325322 -0.668279 0.357993 -0.741892 0.391837 -0.666020 0.315392 0.361654 -0.615718 0.299996 0.307352 -0.718473 0.409891 0.321044 -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 0.966537 -0.394781 -0.411256 -0.430577 0.285172 -0.064484 0.016987 0.012810 0.004475 0.011027 -0.008370 0.012462 -0.00000 3.15090497e-01 7.00075747e-01 3.07227151e-01 1.07413697e+02 -1.96905270e+00 1.04153654e+02 5.08189109e-01 8.03285269e-02 1.01200048e+02 -5.9904 -0.0008 -0.0005 -0.0002 10.9718 14.6410 26.9654 42.1174 47.6642 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 26.5685 41.8428 47.5605 54.4425 62.7760 72.2627 85.4702 92.9081 98.7608 121.4542 124.0466 144.1362 147.9710 173.7200 193.0334 197.9862 208.4559 218.2018 230.3061 233.7672 236.3540 245.6500 251.7019 280.2679 290.1169 306.1378 344.5405 363.5472 372.0187 388.1880 409.1168 449.8238 463.8075 486.3211 509.4796 516.9428 521.0879 531.9221 556.4110 601.2379 614.2400 656.0997 684.5817 739.8880 776.3386 792.5484 841.8716 874.1382 938.4832 975.9261 1003.0120 1045.8420 1190.3506 1299.8420 1591.5032 1606.7334 1616.4656 1616.9985 1653.7372 1658.9795 1667.3623 1729.1750 2432.5270 2664.8942 3302.4094 3332.5640 3396.5806 3505.7976 3547.0472 3550.4719 3585.3894 3707.0508 3720.8663 3748.9386 3817.0191 3830.3427 3831.9028 3837.3360 5.6315 5.6449 5.2230 8.1903 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0.000013132 0.000020722 -0.000002921 -0.000012012 0.000008515 -0.000012657 -0.000005731 0.000010550 0.000008894 0.000012068 -0.000007205 0.000020395 0.000001231 0.000000141 -0.000003449 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2382,-.5497,.9159;2.2599,-1.4617,1.1537;.517,-.294,2.0976;1.7643,.6748,.4195;.347,-1.0999,-.1443;-.0229,-2.0425,.0195;-.4609,-.5063,-.396;.8999,2.411,.4701;-.3368,2.783,-1.3765;-1.7024,.2892,-.7294;-1.8678,.752,.1248;-.7799,-3.3796,.072;-1.6527,-3.0749,-.278;-1.394,.9965,-1.3489;-.942,-3.6515,.9846;.2407,3.1197,.3928;.6854,3.9233,.6906;-.5673,2.3015,-2.1944;.2622,1.8294,-2.4171;-1.6873,1.5715,1.7227;-1.0654,.9176,2.0773;-1.1005,2.2683,1.3663;1.8628,.9043,-2.4586;1.7006,.0266,-2.8275;1.9436,.7536,-1.5034;-3.0121,-2.1878,-.9512;-2.6449,-1.2815,-.9823;-3.185,-2.4245,-1.8709; 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:1.2382,-.5497,.9159;2.2599,-1.4617,1.1537;.517,-.294,2.0976;1.7643,.6748,.4195;.347,-1.0999,-.1443;-.0229,-2.0425,.0195;-.4609,-.5062,-.396;.8999,2.411,.4701;-.3368,2.783,-1.3765;-1.7024,.2892,-.7294;-1.8678,.752,.1248;-.7799,-3.3796,.072;-1.6527,-3.0749,-.278;-1.394,.9965,-1.3489;-.942,-3.6515,.9846;.2407,3.1197,.3928;.6854,3.9233,.6906;-.5673,2.3015,-2.1944;.2622,1.8294,-2.4171;-1.6873,1.5715,1.7227;-1.0654,.9176,2.0773;-1.1005,2.2683,1.3663;1.8628,.9043,-2.4586;1.7006,.0266,-2.8275;1.9436,.7536,-1.5034;-3.0121,-2.1878,-.9512;-2.6449,-1.2815,-.9823;-3.185,-2.4245,-1.8709; 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/ CONF133 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 56 944.9130465969 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) -0.0305896441 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.389990 0.000000 1.407750 2.300440 0.000000 1.422219 2.312859 2.304410 0.000000 1.490313 2.339790 2.388413 2.340121 0.000000 2.150013 2.614370 2.769029 3.276889 1.025750 0.000000 2.147108 3.273710 2.686883 2.647918 1.033743 1.650650 0.000000 3.013107 4.161049 3.179934 1.940106 3.606879 4.570367 3.333476 0.000000 4.340843 5.582312 4.718675 3.476302 4.130774 5.033207 3.434533 2.253369 0.000000 3.472497 4.723523 3.641127 3.672432 2.544108 2.969641 1.511720 3.565471 2.915915 0.000000 3.459409 4.795493 3.266972 3.644837 2.899609 3.350273 1.958016 3.245200 2.953417 0.985507 0.000000 3.576744 3.753466 3.912284 4.799135 2.552168 1.537369 2.928630 6.042407 6.346038 3.866997 4.272788 0.000000 4.019883 4.467715 4.252605 5.120822 2.813793 1.952066 2.834149 6.096754 6.103593 3.394686 3.854115 0.988495 0.000000 3.801158 5.065238 4.146746 3.633963 2.979483 3.603879 2.009195 3.251411 2.076120 0.989472 1.567180 4.641769 4.217822 0.000000 3.792035 3.882818 3.826332 5.134295 3.073585 2.089324 3.468505 6.357007 6.880753 4.364157 4.581247 0.965995 1.559390 5.220503 0.000000 3.838373 5.064092 3.825637 2.880893 4.255014 5.182420 3.776508 0.970979 1.891398 3.612018 3.181722 6.586748 6.512169 3.195964 6.899186 0.000000 4.512621 5.629475 4.448906 3.433657 5.103355 6.045075 4.702713 1.543274 2.572586 4.574337 4.110442 7.474058 7.441761 4.129184 7.753243 0.965503 0.000000 4.589482 5.776181 5.131577 3.861942 4.075391 4.905957 3.336034 3.043653 0.976660 2.735709 3.077495 6.120210 5.810096 1.761138 6.759125 2.831227 3.538727 0.000000 4.209765 5.250987 4.995621 3.411094 3.708654 4.583712 3.172272 3.013426 1.533347 3.013399 3.487024 5.866492 5.682936 2.139679 6.562269 3.092115 3.771146 0.980106 0.000000 3.702511 5.010361 2.911904 3.796812 3.841964 4.328080 3.210902 2.994533 3.591183 2.767183 1.804819 5.297299 5.058969 3.138716 5.327302 2.807592 3.496521 4.138961 4.583175 0.000000 2.967831 4.191778 1.993000 3.288530 3.316758 3.752823 2.917192 2.945466 3.992444 2.945922 2.117459 4.750620 4.672523 3.442881 4.699566 3.064755 3.744647 4.517856 4.774337 0.969608 0.000000 3.689634 5.024935 3.117090 3.412127 3.965163 4.643139 3.348602 2.196570 2.893265 2.944710 2.104599 5.803206 5.617766 3.012699 5.934294 1.863091 2.526772 3.600542 4.045250 0.978264 1.526892 0.000000 3.727169 4.336402 4.899561 2.888894 3.416176 4.287217 3.412241 3.431404 3.088506 4.009863 4.540298 5.633736 5.740002 3.441901 6.362252 3.958540 4.518675 2.815534 1.849130 5.525526 5.398977 5.027067 0.000000 3.815656 4.286917 5.075424 3.311629 3.209476 3.918802 3.296716 4.147328 3.722163 4.006469 4.687860 5.114889 5.231092 3.564246 5.919855 4.697784 5.347148 3.274082 2.342556 5.879533 5.701038 5.519008 0.965734 0.000000 2.837173 3.473893 4.012448 1.932838 2.798529 3.742277 2.931766 2.780448 3.055309 3.756087 4.144610 5.194469 5.393761 3.350017 5.824309 3.477655 4.055092 3.029509 2.195260 4.925449 4.680014 4.449269 0.970374 1.529927 0.000000 4.922873 5.722915 5.033513 5.734749 3.621947 3.146227 3.105553 6.202615 5.661014 2.810718 3.333144 2.729517 1.757352 3.593859 3.189863 6.368409 7.328877 5.260890 5.385963 4.799699 4.754473 5.374240 5.966378 5.534816 5.789289 0.000000 4.383734 5.352718 4.523093 5.023247 3.112368 2.908174 2.390498 5.320646 4.690737 1.849173 2.442315 2.998621 2.167219 2.624538 3.519304 5.439507 6.401518 4.315550 4.493128 4.046445 4.085604 4.528000 5.222647 4.898929 5.046522 0.978346 0.000000 5.553933 6.302555 5.830336 6.272743 4.148630 3.703840 3.643591 6.748960 5.956094 3.296273 3.975958 3.236014 2.304005 3.896548 3.832827 6.899140 7.863584 5.412293 5.502564 5.578977 5.590228 6.070225 6.075073 5.549145 6.044689 0.965263 1.545227 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:.2147,-1.6766,-.136;.7518,-2.8742,.3215;.3402,-1.5793,-1.5348;-1.1601,-1.5772,.2143;.9172,-.5507,.5422;1.9409,-.5511,.4773;.6052,.3958,.2675;-2.4915,-.4483,-.6324;-2.6195,1.575,.3511;.2407,1.7956,-.1717;-.048,1.6353,-1.1002;3.4519,-.2696,.4422;3.4219,.7078,.2975;-.5897,2.0102,.3218;3.8564,-.6416,-.3522;-2.9428,.3171,-1.0239;-3.813,-.0027,-1.2934;-2.1771,2.0456,1.0837;-2.0358,1.3404,1.7495;-.7085,.9126,-2.6164;-.2671,.0578,-2.4956;-1.5948,.7635,-2.23;-1.7092,-.2116,2.7002;-.8717,-.1131,3.1707;-1.4952,-.7785,1.9423;2.9755,2.3935,.0803;2.0006,2.3231,.0379;3.1588,2.9253,.8648; 0.5670553 0.4641049 0.3953282 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= 1.44D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555441093773 -936.555441094 1 9.335029193219e+02 -4.108420465682e+03 1.293468305568e+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. PT108.400S Fri May 5 11:03:45 2023 -24.66426 -24.65548 -24.65297 -19.16838 -19.13995 -19.13740 -19.13273 -19.13241 -19.12939 -19.12386 -19.11764 -6.87681 -1.21509 -1.17319 -1.16816 -1.06950 -1.03231 -1.02684 -1.02397 -1.02150 -1.01171 -1.00857 -0.99843 -0.60322 -0.58207 -0.55553 -0.54897 -0.54356 -0.54062 -0.53507 -0.53309 -0.52525 -0.52269 -0.51501 -0.50504 -0.44554 -0.43540 -0.43427 -0.42599 -0.42388 -0.41742 -0.41421 -0.41024 -0.40058 -0.39386 -0.39096 -0.38446 -0.38176 -0.37330 -0.34141 -0.33643 -0.33343 -0.32877 -0.32760 -0.32216 -0.31766 -0.00630 0.01805 0.02558 0.02745 0.06090 0.06689 0.07292 0.08280 0.10008 0.10701 0.11407 0.12583 0.13215 0.13468 0.13802 0.14435 0.15087 0.15938 0.16127 0.16623 0.17641 0.17975 0.18226 0.18409 0.18811 0.20324 0.20786 0.21190 0.21481 0.22633 0.22931 0.23380 0.23615 0.24212 0.24327 0.24696 0.24863 0.26141 0.26433 0.26675 0.27341 0.27596 0.28166 0.28463 0.28863 0.29212 0.29993 0.30528 0.30912 0.31463 0.32167 0.32359 0.33673 0.35053 0.37193 0.38112 0.39024 0.40174 0.42291 0.42925 0.43457 0.44822 0.45738 0.47478 0.48861 0.50082 0.50993 0.51506 0.52512 0.53406 0.54295 0.55762 0.56301 0.56894 0.57435 0.58466 0.58785 0.59901 0.61309 0.62046 0.64071 0.65354 0.65828 0.66743 0.68993 0.70676 0.72807 0.78403 0.93215 0.94208 0.94674 0.95078 0.96027 0.96471 0.97892 0.98838 0.99998 1.00729 1.01122 1.02963 1.03392 1.05088 1.05723 1.06281 1.06879 1.08172 1.08335 1.08843 1.09498 1.10492 1.11935 1.14197 1.16954 1.18440 1.22552 1.25192 1.25872 1.27855 1.28776 1.29589 1.30504 1.31427 1.32025 1.33006 1.34168 1.34254 1.35601 1.36373 1.37074 1.38001 1.39129 1.39252 1.40353 1.40987 1.42767 1.42926 1.44600 1.45455 1.45639 1.46349 1.47949 1.48848 1.49998 1.51977 1.52370 1.54203 1.55472 1.56504 1.59142 1.60128 1.62217 1.62684 1.63184 1.66038 1.67125 1.69746 1.71573 1.71984 1.73340 1.76516 1.78336 1.78771 1.81801 1.85330 1.89081 1.97245 2.00861 2.01719 2.02512 2.02982 2.04356 2.07956 2.12351 2.15961 2.19468 2.23123 2.24117 2.24680 2.28147 2.30624 2.32174 2.34714 2.36343 2.37984 2.39052 2.40412 2.42997 2.50223 2.53091 2.58229 2.60392 2.63992 2.65777 2.68915 2.70190 2.71908 2.72962 2.73264 2.75392 2.77644 2.81558 2.83040 2.89487 2.96008 3.07303 3.08022 3.08737 3.09351 3.09936 3.11476 3.13571 3.13649 3.15262 3.15779 3.16591 3.17339 3.17845 3.19386 3.23747 3.27568 3.30692 3.32161 3.32721 3.33045 3.34906 3.35873 3.36949 3.46604 3.62053 3.67401 3.69772 3.70237 3.71964 3.72717 3.74331 3.77486 3.79511 3.79981 3.81418 3.81971 3.83586 3.84397 3.87508 3.88104 3.89625 3.90274 3.91526 3.92303 3.93965 3.94454 3.94963 3.95631 3.97004 4.07957 4.23107 4.25341 4.38133 4.63842 4.65050 4.99029 4.99125 5.01238 5.02401 5.03679 5.05406 5.07648 5.13478 5.35614 5.37999 5.38646 5.39716 5.40957 5.46673 5.49275 5.55450 5.61763 5.63849 5.64163 5.65152 5.66061 5.70683 5.71461 5.76017 6.31376 6.32848 6.34591 6.41194 6.43298 6.43943 6.49821 6.61057 6.64338 14.54615 49.87092 49.88971 49.89518 49.90287 49.91615 49.93029 49.94158 49.98922 66.82516 66.84026 66.85120 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 0.966537 -0.394781 -0.411256 -0.430578 -0.933131 0.590240 0.628062 0.323096 0.354530 -0.898838 0.394022 -0.738228 0.429894 0.440333 0.325321 -0.668279 0.357993 -0.741893 0.391837 -0.666020 0.315392 0.361654 -0.615718 0.299996 0.307351 -0.718473 0.409891 0.321044 -0.00000 0.8009 1.7794 0.7809 2.1018 -62.8139 -95.5813 -84.1612 10.8330 11.3238 8.1485 18.0383 -14.7292 -3.3090 10.8330 11.3238 8.1485 -24.9111 16.9613 35.5717 19.9383 -21.8719 -55.2602 20.9589 -9.6272 10.0588 25.3090 -1409.9384 -1312.4233 -933.6412 48.7336 114.6743 112.5057 40.0830 52.8372 64.2668 -506.2765 -459.2958 -364.4943 66.4387 79.4036 30.6064 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-210 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF133 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5554411 RMSD=1.830e-09 Dipole=-0.5622744,-0.1995642,-0.5725369 Quadrupole=-8.9005544,10.4279593,-1.5274049,11.6447703,2.5855048,9.3770977 PG=C01 [X(B1F3H16O8)] 0 1.2381823885 -0.5496973965 0.9159382919 0 2.2598641834 -1.4616748863 1.1537128585 0 0.5169904272 -0.2939586628 2.0975647122 0 1.7642863539 0.6748150447 0.4194592927 0 0.347043729 -1.099936834 -0.144316985 0 -0.0228966504 -2.0425317853 0.0194563708 0 -0.4609213694 -0.5062504733 -0.3960193183 0 0.8998737279 2.410971857 0.4700717377 0 -0.3368331923 2.7830182117 -1.3764948414 0 -1.7024345078 0.2892284144 -0.7294211574 0 -1.8677999171 0.7520278791 0.1248012205 0 -0.7798646013 -3.3795969927 0.0719862563 0 -1.6526870347 -3.0749404345 -0.2779964837 0 -1.3940451977 0.9964529767 -1.3489239717 0 -0.9420306989 -3.6515495375 0.9846149957 0 0.2406744427 3.1196960623 0.3928328264 0 0.6853920961 3.9232673978 0.6906499717 0 -0.5672758135 2.3015420915 -2.1943835597 0 0.2622427358 1.8294336241 -2.4171378338 0 -1.687284033 1.5714735601 1.7227042412 0 -1.0653759555 0.9175518592 2.0773249248 0 -1.1004609727 2.2683369586 1.3663060148 0 1.8627553421 0.9042743617 -2.4586232865 0 1.7006439232 0.0266063271 -2.8274870931 0 1.9435838727 0.7536099053 -1.5034311857 0 -3.0121210314 -2.1878005286 -0.9512029642 0 -2.64488344 -1.2815283799 -0.9823095537 0 -3.1850426771 -2.4245091802 -1.8708762875 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:1.2382,-.5497,.9159;2.2599,-1.4617,1.1537;.517,-.294,2.0976;1.7643,.6748,.4195;.347,-1.0999,-.1443;-.0229,-2.0425,.0195;-.4609,-.5062,-.396;.8999,2.411,.4701;-.3368,2.783,-1.3765;-1.7024,.2892,-.7294;-1.8678,.752,.1248;-.7799,-3.3796,.072;-1.6527,-3.0749,-.278;-1.394,.9965,-1.3489;-.942,-3.6515,.9846;.2407,3.1197,.3928;.6854,3.9233,.6906;-.5673,2.3015,-2.1944;.2622,1.8294,-2.4171;-1.6873,1.5715,1.7227;-1.0654,.9176,2.0773;-1.1005,2.2683,1.3663;1.8628,.9043,-2.4586;1.7006,.0266,-2.8275;1.9436,.7536,-1.5034;-3.0121,-2.1878,-.9512;-2.6449,-1.2815,-.9823;-3.185,-2.4245,-1.8709; 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/ CONF133 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 56 944.9130465969 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) -0.0305896441 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.389990 0.000000 1.407750 2.300440 0.000000 1.422219 2.312859 2.304410 0.000000 1.490313 2.339790 2.388413 2.340121 0.000000 2.150013 2.614370 2.769029 3.276889 1.025750 0.000000 2.147108 3.273710 2.686883 2.647918 1.033743 1.650650 0.000000 3.013107 4.161049 3.179934 1.940106 3.606879 4.570367 3.333476 0.000000 4.340843 5.582312 4.718675 3.476302 4.130774 5.033207 3.434533 2.253369 0.000000 3.472497 4.723523 3.641127 3.672432 2.544108 2.969641 1.511720 3.565471 2.915915 0.000000 3.459409 4.795493 3.266972 3.644837 2.899609 3.350273 1.958016 3.245200 2.953417 0.985507 0.000000 3.576744 3.753466 3.912284 4.799135 2.552168 1.537369 2.928630 6.042407 6.346038 3.866997 4.272788 0.000000 4.019883 4.467715 4.252605 5.120822 2.813793 1.952066 2.834149 6.096754 6.103593 3.394686 3.854115 0.988495 0.000000 3.801158 5.065238 4.146746 3.633963 2.979483 3.603879 2.009195 3.251411 2.076120 0.989472 1.567180 4.641769 4.217822 0.000000 3.792035 3.882818 3.826332 5.134295 3.073585 2.089324 3.468505 6.357007 6.880753 4.364157 4.581247 0.965995 1.559390 5.220503 0.000000 3.838373 5.064092 3.825637 2.880893 4.255014 5.182420 3.776508 0.970979 1.891398 3.612018 3.181722 6.586748 6.512169 3.195964 6.899186 0.000000 4.512621 5.629475 4.448906 3.433657 5.103355 6.045075 4.702713 1.543274 2.572586 4.574337 4.110442 7.474058 7.441761 4.129184 7.753243 0.965503 0.000000 4.589482 5.776181 5.131577 3.861942 4.075391 4.905957 3.336034 3.043653 0.976660 2.735709 3.077495 6.120210 5.810096 1.761138 6.759125 2.831227 3.538727 0.000000 4.209765 5.250987 4.995621 3.411094 3.708654 4.583712 3.172272 3.013426 1.533347 3.013399 3.487024 5.866492 5.682936 2.139679 6.562269 3.092115 3.771146 0.980106 0.000000 3.702511 5.010361 2.911904 3.796812 3.841964 4.328080 3.210902 2.994533 3.591183 2.767183 1.804819 5.297299 5.058969 3.138716 5.327302 2.807592 3.496521 4.138961 4.583175 0.000000 2.967831 4.191778 1.993000 3.288530 3.316758 3.752823 2.917192 2.945466 3.992444 2.945922 2.117459 4.750620 4.672523 3.442881 4.699566 3.064755 3.744647 4.517856 4.774337 0.969608 0.000000 3.689634 5.024935 3.117090 3.412127 3.965163 4.643139 3.348602 2.196570 2.893265 2.944710 2.104599 5.803206 5.617766 3.012699 5.934294 1.863091 2.526772 3.600542 4.045250 0.978264 1.526892 0.000000 3.727169 4.336402 4.899561 2.888894 3.416176 4.287217 3.412241 3.431404 3.088506 4.009863 4.540298 5.633736 5.740002 3.441901 6.362252 3.958540 4.518675 2.815534 1.849130 5.525526 5.398977 5.027067 0.000000 3.815656 4.286917 5.075424 3.311629 3.209476 3.918802 3.296716 4.147328 3.722163 4.006469 4.687860 5.114889 5.231092 3.564246 5.919855 4.697784 5.347148 3.274082 2.342556 5.879533 5.701038 5.519008 0.965734 0.000000 2.837173 3.473893 4.012448 1.932838 2.798529 3.742277 2.931766 2.780448 3.055309 3.756087 4.144610 5.194469 5.393761 3.350017 5.824309 3.477655 4.055092 3.029509 2.195260 4.925449 4.680014 4.449269 0.970374 1.529927 0.000000 4.922873 5.722915 5.033513 5.734749 3.621947 3.146227 3.105553 6.202615 5.661014 2.810718 3.333144 2.729517 1.757352 3.593859 3.189863 6.368409 7.328877 5.260890 5.385963 4.799699 4.754473 5.374240 5.966378 5.534816 5.789289 0.000000 4.383734 5.352718 4.523093 5.023247 3.112368 2.908174 2.390498 5.320646 4.690737 1.849173 2.442315 2.998621 2.167219 2.624538 3.519304 5.439507 6.401518 4.315550 4.493128 4.046445 4.085604 4.528000 5.222647 4.898929 5.046522 0.978346 0.000000 5.553933 6.302555 5.830336 6.272743 4.148630 3.703840 3.643591 6.748960 5.956094 3.296273 3.975958 3.236014 2.304005 3.896548 3.832827 6.899140 7.863584 5.412293 5.502564 5.578977 5.590228 6.070225 6.075073 5.549145 6.044689 0.965263 1.545227 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:.2147,-1.6766,-.136;.7518,-2.8742,.3215;.3402,-1.5793,-1.5348;-1.1601,-1.5772,.2143;.9172,-.5507,.5422;1.9409,-.5511,.4773;.6052,.3958,.2675;-2.4915,-.4483,-.6324;-2.6195,1.575,.3511;.2407,1.7956,-.1717;-.048,1.6353,-1.1002;3.4519,-.2696,.4422;3.4219,.7078,.2975;-.5897,2.0102,.3218;3.8564,-.6416,-.3522;-2.9428,.3171,-1.0239;-3.813,-.0027,-1.2934;-2.1771,2.0456,1.0837;-2.0358,1.3404,1.7495;-.7085,.9126,-2.6164;-.2671,.0578,-2.4956;-1.5948,.7635,-2.23;-1.7092,-.2116,2.7002;-.8717,-.1131,3.1707;-1.4952,-.7785,1.9423;2.9755,2.3935,.0803;2.0006,2.3231,.0379;3.1588,2.9253,.8648; 0.5670553 0.4641049 0.3953282 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= 1.44D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555441093774 -936.555441094 1 9.335029193219e+02 -4.108420465682e+03 1.293468305568e+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 7.6959 161.10 0.0351 0.000 56 57 0.67445 56 58 -0.12906 -936.272622973 2 Singlet-A 7.7929 159.10 0.0445 0.000 55 57 0.67728 55 59 -0.14691 3 Singlet-A 7.9069 156.81 0.0662 0.000 53 57 0.64457 53 58 -0.13115 53 59 0.17321 54 57 -0.11147 4 Singlet-A 7.9857 155.26 0.0310 0.000 53 57 0.11094 54 57 0.64257 54 58 0.18733 54 60 0.14191 5 Singlet-A 8.0266 154.47 0.0850 0.000 52 57 0.64713 52 58 -0.22896 6 Singlet-A 8.1504 152.12 0.0662 0.000 51 57 0.65260 51 58 0.21280 7 Singlet-A 8.3056 149.28 0.0584 0.000 50 57 0.66823 8 Singlet-A 8.5357 145.25 0.0015 0.000 56 57 0.13551 56 58 0.67906 9 Singlet-A 8.6181 143.87 0.0017 0.000 55 58 0.69066 10 Singlet-A 8.6690 143.02 0.0019 0.000 53 57 0.12012 53 59 -0.12692 56 59 0.66760 11 Singlet-A 8.7171 142.23 0.0267 0.000 54 57 -0.25116 54 58 0.58587 54 60 0.21433 54 61 0.14871 12 Singlet-A 8.7606 141.52 0.0151 0.000 55 57 0.16248 55 59 0.64650 55 60 -0.14376 13 Singlet-A 8.8088 140.75 0.0266 0.000 53 58 -0.16505 56 60 0.64346 56 63 0.11635 14 Singlet-A 8.8284 140.44 0.0140 0.000 52 58 0.21431 52 59 0.10442 53 57 0.15545 53 58 0.52857 53 59 -0.21060 56 59 -0.11579 56 60 0.20589 15 Singlet-A 8.8478 140.13 0.0186 0.000 52 57 0.24074 52 58 0.51283 52 59 0.11861 52 62 -0.11708 53 58 -0.12473 53 59 0.31604 16 Singlet-A 8.8695 139.79 0.0143 0.000 49 57 0.12215 50 57 -0.12099 50 58 0.12447 51 57 -0.20159 51 58 0.53658 52 58 -0.11422 53 58 0.12455 53 59 0.23578 17 Singlet-A 8.8856 139.53 0.0017 0.000 51 58 -0.27019 52 58 -0.17976 52 59 -0.10197 53 58 0.35628 53 59 0.45105 18 Singlet-A 8.9208 138.98 0.0190 0.000 55 59 0.15225 55 60 0.66998 19 Singlet-A 8.9793 138.08 0.0035 0.000 50 58 0.17650 51 58 -0.13331 54 58 -0.28216 54 59 0.19800 54 60 0.51016 54 61 0.21389 20 Singlet-A 9.0672 136.74 0.0000 0.000 50 58 -0.20472 50 59 -0.11563 54 59 0.63413 54 60 -0.13166 PT4889S Fri May 5 11:13:58 2023 -24.66426 -24.65548 -24.65297 -19.16838 -19.13995 -19.13740 -19.13273 -19.13241 -19.12939 -19.12386 -19.11764 -6.87681 -1.21509 -1.17319 -1.16816 -1.06950 -1.03231 -1.02684 -1.02397 -1.02150 -1.01171 -1.00857 -0.99843 -0.60322 -0.58207 -0.55553 -0.54897 -0.54356 -0.54062 -0.53507 -0.53309 -0.52525 -0.52269 -0.51501 -0.50504 -0.44554 -0.43540 -0.43427 -0.42599 -0.42388 -0.41742 -0.41421 -0.41024 -0.40058 -0.39386 -0.39096 -0.38446 -0.38176 -0.37330 -0.34141 -0.33643 -0.33343 -0.32877 -0.32760 -0.32216 -0.31766 -0.00630 0.01805 0.02558 0.02745 0.06090 0.06689 0.07292 0.08280 0.10008 0.10701 0.11407 0.12583 0.13215 0.13468 0.13802 0.14435 0.15087 0.15938 0.16127 0.16623 0.17641 0.17975 0.18226 0.18409 0.18811 0.20324 0.20786 0.21190 0.21481 0.22633 0.22931 0.23380 0.23615 0.24212 0.24327 0.24696 0.24863 0.26141 0.26433 0.26675 0.27341 0.27596 0.28166 0.28463 0.28863 0.29212 0.29993 0.30528 0.30912 0.31463 0.32167 0.32359 0.33673 0.35053 0.37193 0.38112 0.39024 0.40174 0.42291 0.42925 0.43457 0.44822 0.45738 0.47478 0.48861 0.50082 0.50993 0.51506 0.52512 0.53406 0.54295 0.55762 0.56301 0.56894 0.57435 0.58466 0.58785 0.59901 0.61309 0.62046 0.64071 0.65354 0.65828 0.66743 0.68993 0.70676 0.72807 0.78403 0.93215 0.94208 0.94674 0.95078 0.96027 0.96471 0.97892 0.98838 0.99998 1.00729 1.01122 1.02963 1.03392 1.05088 1.05723 1.06281 1.06879 1.08172 1.08335 1.08843 1.09498 1.10492 1.11935 1.14197 1.16954 1.18440 1.22552 1.25192 1.25872 1.27855 1.28776 1.29589 1.30504 1.31427 1.32025 1.33006 1.34168 1.34254 1.35601 1.36373 1.37074 1.38001 1.39129 1.39252 1.40353 1.40987 1.42767 1.42926 1.44600 1.45455 1.45639 1.46349 1.47949 1.48848 1.49998 1.51977 1.52370 1.54203 1.55472 1.56504 1.59142 1.60128 1.62217 1.62684 1.63184 1.66038 1.67125 1.69746 1.71573 1.71984 1.73340 1.76516 1.78336 1.78771 1.81801 1.85330 1.89081 1.97245 2.00861 2.01719 2.02512 2.02982 2.04356 2.07956 2.12351 2.15961 2.19468 2.23123 2.24117 2.24680 2.28147 2.30624 2.32174 2.34714 2.36343 2.37984 2.39052 2.40412 2.42997 2.50223 2.53091 2.58229 2.60392 2.63992 2.65777 2.68915 2.70190 2.71908 2.72962 2.73264 2.75392 2.77644 2.81558 2.83040 2.89487 2.96008 3.07303 3.08022 3.08737 3.09351 3.09936 3.11476 3.13571 3.13649 3.15262 3.15779 3.16591 3.17339 3.17845 3.19386 3.23747 3.27568 3.30692 3.32161 3.32721 3.33045 3.34906 3.35873 3.36949 3.46604 3.62053 3.67401 3.69772 3.70237 3.71964 3.72717 3.74331 3.77486 3.79511 3.79981 3.81418 3.81971 3.83586 3.84397 3.87508 3.88104 3.89625 3.90274 3.91526 3.92303 3.93965 3.94454 3.94963 3.95631 3.97004 4.07957 4.23107 4.25341 4.38133 4.63842 4.65050 4.99029 4.99125 5.01238 5.02401 5.03679 5.05406 5.07648 5.13478 5.35614 5.37999 5.38646 5.39716 5.40957 5.46673 5.49275 5.55450 5.61763 5.63849 5.64163 5.65152 5.66061 5.70683 5.71461 5.76017 6.31376 6.32848 6.34591 6.41194 6.43298 6.43943 6.49821 6.61057 6.64338 14.54615 49.87092 49.88971 49.89518 49.90287 49.91615 49.93029 49.94158 49.98922 66.82516 66.84026 66.85120 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 0.966537 -0.394781 -0.411256 -0.430578 -0.933131 0.590240 0.628062 0.323096 0.354530 -0.898838 0.394022 -0.738228 0.429894 0.440333 0.325321 -0.668279 0.357993 -0.741893 0.391837 -0.666020 0.315392 0.361654 -0.615718 0.299996 0.307351 -0.718473 0.409891 0.321044 -0.00000 0.8009 1.7794 0.7809 2.1018 -62.8139 -95.5813 -84.1612 10.8330 11.3238 8.1485 18.0383 -14.7292 -3.3090 10.8330 11.3238 8.1485 -24.9111 16.9613 35.5717 19.9383 -21.8719 -55.2602 20.9589 -9.6272 10.0588 25.3090 -1409.9384 -1312.4233 -933.6412 48.7336 114.6743 112.5057 40.0830 52.8372 64.2668 -506.2765 -459.2958 -364.4943 66.4387 79.4036 30.6064 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-210 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF133 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5554411 RMSD=1.830e-09 PG=C01 [X(B1F3H16O8)] 0 1.2381823885 -0.5496973965 0.9159382919 0 2.2598641834 -1.4616748863 1.1537128585 0 0.5169904272 -0.2939586628 2.0975647122 0 1.7642863539 0.6748150447 0.4194592927 0 0.347043729 -1.099936834 -0.144316985 0 -0.0228966504 -2.0425317853 0.0194563708 0 -0.4609213694 -0.5062504733 -0.3960193183 0 0.8998737279 2.410971857 0.4700717377 0 -0.3368331923 2.7830182117 -1.3764948414 0 -1.7024345078 0.2892284144 -0.7294211574 0 -1.8677999171 0.7520278791 0.1248012205 0 -0.7798646013 -3.3795969927 0.0719862563 0 -1.6526870347 -3.0749404345 -0.2779964837 0 -1.3940451977 0.9964529767 -1.3489239717 0 -0.9420306989 -3.6515495375 0.9846149957 0 0.2406744427 3.1196960623 0.3928328264 0 0.6853920961 3.9232673978 0.6906499717 0 -0.5672758135 2.3015420915 -2.1943835597 0 0.2622427358 1.8294336241 -2.4171378338 0 -1.687284033 1.5714735601 1.7227042412 0 -1.0653759555 0.9175518592 2.0773249248 0 -1.1004609727 2.2683369586 1.3663060148 0 1.8627553421 0.9042743617 -2.4586232865 0 1.7006439232 0.0266063271 -2.8274870931 0 1.9435838727 0.7536099053 -1.5034311857 0 -3.0121210314 -2.1878005286 -0.9512029642 0 -2.64488344 -1.2815283799 -0.9823095537 0 -3.1850426771 -2.4245091802 -1.8708762875 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:1.2382,-.5497,.9159;2.2599,-1.4617,1.1537;.517,-.294,2.0976;1.7643,.6748,.4195;.347,-1.0999,-.1443;-.0229,-2.0425,.0195;-.4609,-.5062,-.396;.8999,2.411,.4701;-.3368,2.783,-1.3765;-1.7024,.2892,-.7294;-1.8678,.752,.1248;-.7799,-3.3796,.072;-1.6527,-3.0749,-.278;-1.394,.9965,-1.3489;-.942,-3.6515,.9846;.2407,3.1197,.3928;.6854,3.9233,.6906;-.5673,2.3015,-2.1944;.2622,1.8294,-2.4171;-1.6873,1.5715,1.7227;-1.0654,.9176,2.0773;-1.1005,2.2683,1.3663;1.8628,.9043,-2.4586;1.7006,.0266,-2.8275;1.9436,.7536,-1.5034;-3.0121,-2.1878,-.9512;-2.6449,-1.2815,-.9823;-3.185,-2.4245,-1.8709; 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/ CONF133 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 56 944.9130465969 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) -0.0305896441 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.389990 0.000000 1.407750 2.300440 0.000000 1.422219 2.312859 2.304410 0.000000 1.490313 2.339790 2.388413 2.340121 0.000000 2.150013 2.614370 2.769029 3.276889 1.025750 0.000000 2.147108 3.273710 2.686883 2.647918 1.033743 1.650650 0.000000 3.013107 4.161049 3.179934 1.940106 3.606879 4.570367 3.333476 0.000000 4.340843 5.582312 4.718675 3.476302 4.130774 5.033207 3.434533 2.253369 0.000000 3.472497 4.723523 3.641127 3.672432 2.544108 2.969641 1.511720 3.565471 2.915915 0.000000 3.459409 4.795493 3.266972 3.644837 2.899609 3.350273 1.958016 3.245200 2.953417 0.985507 0.000000 3.576744 3.753466 3.912284 4.799135 2.552168 1.537369 2.928630 6.042407 6.346038 3.866997 4.272788 0.000000 4.019883 4.467715 4.252605 5.120822 2.813793 1.952066 2.834149 6.096754 6.103593 3.394686 3.854115 0.988495 0.000000 3.801158 5.065238 4.146746 3.633963 2.979483 3.603879 2.009195 3.251411 2.076120 0.989472 1.567180 4.641769 4.217822 0.000000 3.792035 3.882818 3.826332 5.134295 3.073585 2.089324 3.468505 6.357007 6.880753 4.364157 4.581247 0.965995 1.559390 5.220503 0.000000 3.838373 5.064092 3.825637 2.880893 4.255014 5.182420 3.776508 0.970979 1.891398 3.612018 3.181722 6.586748 6.512169 3.195964 6.899186 0.000000 4.512621 5.629475 4.448906 3.433657 5.103355 6.045075 4.702713 1.543274 2.572586 4.574337 4.110442 7.474058 7.441761 4.129184 7.753243 0.965503 0.000000 4.589482 5.776181 5.131577 3.861942 4.075391 4.905957 3.336034 3.043653 0.976660 2.735709 3.077495 6.120210 5.810096 1.761138 6.759125 2.831227 3.538727 0.000000 4.209765 5.250987 4.995621 3.411094 3.708654 4.583712 3.172272 3.013426 1.533347 3.013399 3.487024 5.866492 5.682936 2.139679 6.562269 3.092115 3.771146 0.980106 0.000000 3.702511 5.010361 2.911904 3.796812 3.841964 4.328080 3.210902 2.994533 3.591183 2.767183 1.804819 5.297299 5.058969 3.138716 5.327302 2.807592 3.496521 4.138961 4.583175 0.000000 2.967831 4.191778 1.993000 3.288530 3.316758 3.752823 2.917192 2.945466 3.992444 2.945922 2.117459 4.750620 4.672523 3.442881 4.699566 3.064755 3.744647 4.517856 4.774337 0.969608 0.000000 3.689634 5.024935 3.117090 3.412127 3.965163 4.643139 3.348602 2.196570 2.893265 2.944710 2.104599 5.803206 5.617766 3.012699 5.934294 1.863091 2.526772 3.600542 4.045250 0.978264 1.526892 0.000000 3.727169 4.336402 4.899561 2.888894 3.416176 4.287217 3.412241 3.431404 3.088506 4.009863 4.540298 5.633736 5.740002 3.441901 6.362252 3.958540 4.518675 2.815534 1.849130 5.525526 5.398977 5.027067 0.000000 3.815656 4.286917 5.075424 3.311629 3.209476 3.918802 3.296716 4.147328 3.722163 4.006469 4.687860 5.114889 5.231092 3.564246 5.919855 4.697784 5.347148 3.274082 2.342556 5.879533 5.701038 5.519008 0.965734 0.000000 2.837173 3.473893 4.012448 1.932838 2.798529 3.742277 2.931766 2.780448 3.055309 3.756087 4.144610 5.194469 5.393761 3.350017 5.824309 3.477655 4.055092 3.029509 2.195260 4.925449 4.680014 4.449269 0.970374 1.529927 0.000000 4.922873 5.722915 5.033513 5.734749 3.621947 3.146227 3.105553 6.202615 5.661014 2.810718 3.333144 2.729517 1.757352 3.593859 3.189863 6.368409 7.328877 5.260890 5.385963 4.799699 4.754473 5.374240 5.966378 5.534816 5.789289 0.000000 4.383734 5.352718 4.523093 5.023247 3.112368 2.908174 2.390498 5.320646 4.690737 1.849173 2.442315 2.998621 2.167219 2.624538 3.519304 5.439507 6.401518 4.315550 4.493128 4.046445 4.085604 4.528000 5.222647 4.898929 5.046522 0.978346 0.000000 5.553933 6.302555 5.830336 6.272743 4.148630 3.703840 3.643591 6.748960 5.956094 3.296273 3.975958 3.236014 2.304005 3.896548 3.832827 6.899140 7.863584 5.412293 5.502564 5.578977 5.590228 6.070225 6.075073 5.549145 6.044689 0.965263 1.545227 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:.2147,-1.6766,-.136;.7518,-2.8742,.3215;.3402,-1.5793,-1.5348;-1.1601,-1.5772,.2143;.9172,-.5507,.5422;1.9409,-.5511,.4773;.6052,.3958,.2675;-2.4915,-.4483,-.6324;-2.6195,1.575,.3511;.2407,1.7956,-.1717;-.048,1.6353,-1.1002;3.4519,-.2696,.4422;3.4219,.7078,.2975;-.5897,2.0102,.3218;3.8564,-.6416,-.3522;-2.9428,.3171,-1.0239;-3.813,-.0027,-1.2934;-2.1771,2.0456,1.0837;-2.0358,1.3404,1.7495;-.7085,.9126,-2.6164;-.2671,.0578,-2.4956;-1.5948,.7635,-2.23;-1.7092,-.2116,2.7002;-.8717,-.1131,3.1707;-1.4952,-.7785,1.9423;2.9755,2.3935,.0803;2.0006,2.3231,.0379;3.1588,2.9253,.8648; 0.5670553 0.4641049 0.3953282 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.87D-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= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.561601099688 -936.599506877714 -0.037905778026 -936.599682410651 -0.000175532937 -936.599839158750 -0.000156748099 -936.599849542897 -0.000010384146 -936.599850430478 -0.000000887582 -936.599850462581 -0.000000032102 -936.599850473106 -0.000000010526 -936.599850473078 0.000000000029 -936.599850473154 -0.000000000076 -936.599850473 10 9.333781063745e+02 -4.108764593499e+03 1.293892836954e+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. PT2432.400S Fri May 5 11:19:03 2023 -24.66214 -24.65335 -24.65091 -19.16615 -19.13960 -19.13705 -19.13214 -19.13209 -19.12926 -19.12365 -19.11748 -6.86620 -1.21111 -1.16998 -1.16481 -1.06706 -1.03116 -1.02560 -1.02280 -1.02024 -1.01051 -1.00732 -0.99719 -0.59963 -0.57967 -0.55338 -0.54723 -0.54210 -0.53933 -0.53339 -0.53184 -0.52391 -0.52106 -0.51214 -0.50224 -0.44475 -0.43417 -0.43316 -0.42567 -0.42320 -0.41712 -0.41393 -0.40972 -0.39974 -0.39376 -0.39086 -0.38426 -0.38102 -0.37271 -0.34121 -0.33630 -0.33360 -0.32896 -0.32786 -0.32230 -0.31781 -0.00668 0.01740 0.02481 0.02681 0.05893 0.06475 0.07183 0.08153 0.09753 0.10494 0.11292 0.12372 0.12917 0.13217 0.13663 0.14134 0.14750 0.15546 0.15883 0.16303 0.17347 0.17765 0.17933 0.18066 0.18465 0.19901 0.20242 0.20694 0.21245 0.22335 0.22472 0.22741 0.22867 0.23212 0.23668 0.24242 0.24628 0.25149 0.25616 0.26394 0.27057 0.27148 0.27628 0.27825 0.28131 0.28214 0.28615 0.29392 0.29893 0.30445 0.30910 0.31346 0.32571 0.33324 0.35781 0.36492 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5.74534 5.76130 5.78324 5.79168 5.80964 5.83056 5.84184 5.85919 5.93614 5.94399 5.96782 6.09309 6.41744 6.46374 6.49217 6.51448 6.56937 6.59300 6.63688 6.64238 6.64744 6.65057 6.69048 6.71051 6.73756 6.76339 6.77331 6.79290 6.84944 6.90418 6.92240 6.93571 6.94908 6.96189 6.97212 6.98237 6.99389 7.00583 7.01548 7.02179 7.03643 7.06098 7.07131 7.08096 7.09437 7.10077 7.14649 7.15572 7.16871 7.22746 7.34708 7.36626 7.39392 7.43551 7.46573 7.65328 8.03317 8.05463 14.35864 14.36387 14.36814 14.37774 14.38218 14.38398 14.39035 14.39075 14.39545 14.40698 14.41338 14.42401 14.43682 14.43856 14.44839 14.45249 14.45798 14.46044 14.46509 14.47424 14.50158 14.51304 14.58483 14.59027 14.67109 14.67167 14.67428 14.68620 14.69644 14.70533 14.70967 14.77352 14.96707 15.04220 15.05906 15.06949 15.08071 15.08637 15.08991 15.09805 16.01016 19.32677 19.34019 19.35846 19.36508 19.37787 19.39265 19.40561 19.41119 19.44647 19.48083 19.50004 19.55703 19.59188 19.61418 19.63569 50.00463 50.02163 50.02888 50.03499 50.05483 50.06940 50.10733 50.13378 66.98427 67.06879 67.08193 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.323722 -0.499920 -0.476272 -0.447673 -1.265748 0.713693 0.779513 0.350472 0.371371 -0.907409 0.403945 -0.822486 0.508437 0.441507 0.288305 -0.649158 0.318368 -0.809890 0.421218 -0.744913 0.338149 0.389250 -0.663372 0.282762 0.364019 -0.772828 0.469269 0.295671 -0.00000 0.8351 1.9870 0.7872 2.2946 -61.9421 -94.3975 -83.1109 10.3693 10.9940 7.7456 17.8748 -14.5807 -3.2941 10.3693 10.9940 7.7456 -23.2071 18.3201 34.9320 19.1537 -20.3386 -53.4956 20.1396 -8.1974 9.5563 24.4825 -1399.0179 -1302.6843 -922.4011 47.7204 113.7084 108.8468 40.3600 49.2724 61.0047 -499.1024 -452.9077 -360.7636 63.4883 76.5962 28.8074 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-210 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF133 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5998505 RMSD=2.336e-09 Dipole=-0.6343267,-0.1926997,-0.6127818 Quadrupole=-8.7429744,10.4097321,-1.6667577,11.3231158,2.3659687,9.048016 PG=C01 [X(B1F3H16O8)] 0 1.2381823885 -0.5496973965 0.9159382919 0 2.2598641834 -1.4616748863 1.1537128585 0 0.5169904272 -0.2939586628 2.0975647122 0 1.7642863539 0.6748150447 0.4194592927 0 0.347043729 -1.099936834 -0.144316985 0 -0.0228966504 -2.0425317853 0.0194563708 0 -0.4609213694 -0.5062504733 -0.3960193183 0 0.8998737279 2.410971857 0.4700717377 0 -0.3368331923 2.7830182117 -1.3764948414 0 -1.7024345078 0.2892284144 -0.7294211574 0 -1.8677999171 0.7520278791 0.1248012205 0 -0.7798646013 -3.3795969927 0.0719862563 0 -1.6526870347 -3.0749404345 -0.2779964837 0 -1.3940451977 0.9964529767 -1.3489239717 0 -0.9420306989 -3.6515495375 0.9846149957 0 0.2406744427 3.1196960623 0.3928328264 0 0.6853920961 3.9232673978 0.6906499717 0 -0.5672758135 2.3015420915 -2.1943835597 0 0.2622427358 1.8294336241 -2.4171378338 0 -1.687284033 1.5714735601 1.7227042412 0 -1.0653759555 0.9175518592 2.0773249248 0 -1.1004609727 2.2683369586 1.3663060148 0 1.8627553421 0.9042743617 -2.4586232865 0 1.7006439232 0.0266063271 -2.8274870931 0 1.9435838727 0.7536099053 -1.5034311857 0 -3.0121210314 -2.1878005286 -0.9512029642 0 -2.64488344 -1.2815283799 -0.9823095537 0 -3.1850426771 -2.4245091802 -1.8708762875