Gaussian 16 GINC-DEPAZ15 LAMSABHI Optimization 8h2O-BF3/ CONF89 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2875,-1.0434,-1.0702;-.5514,-1.2129,-2.4005;-1.4741,-1.0977,-.3088;.6244,-1.981,-.5983;.2745,.3533,-.8782;.0937,.7972,.0394;1.2883,.4533,-1.0853;3.1832,-.1503,-1.5014;-1.7593,-1.1614,3.0705;-2.2878,2.8237,.5777;-2.2489,3.7653,.4032;-.1562,1.4688,1.3363;-.4909,.7824,1.938;-2.4849,2.3928,-.2813;-.9214,2.0733,1.1523;2.7432,.6174,-1.1284;2.9685,.6391,-.1549;-1.0451,-.9596,2.4633;-1.3469,-1.2153,1.5795;-2.645,1.4954,-1.7877;-1.7836,1.3784,-2.1994;-2.9207,.5982,-1.5801;2.952,.6422,1.4803;2.6083,-.2199,1.803;2.2914,1.2883,1.7475;1.7854,-1.7336,2.1569;.9037,-1.5674,2.5146;1.613,-2.1236,1.2941; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084060/Gau-29565.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084060/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF89/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF89 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 9 10 10 10 12 12 13 14 16 17 18 18 20 20 23 23 24 26 26 2 3 4 5 19 6 7 12 16 16 18 11 14 15 13 15 18 20 17 23 19 27 21 22 24 25 26 27 28 1.3667 1.411 1.3905 1.5177 1.8962 1.0352 1.0396 1.4816 1.4647 0.9603 0.9589 0.9584 0.981 1.6614 0.9722 0.9924 1.902 1.7608 0.9995 1.6353 0.9683 2.042 0.9619 0.9613 0.9826 0.9619 1.7588 0.9659 0.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 11 11 14 6 6 13 12 7 7 8 9 9 9 13 13 19 3 14 14 21 17 17 24 24 24 27 18 1 1 1 1 1 1 3 5 5 5 10 10 10 12 12 12 13 16 16 16 18 18 18 18 18 18 19 20 20 20 23 23 23 26 26 26 27 3 4 5 4 5 5 19 6 7 7 14 15 15 13 15 15 18 8 17 17 13 19 27 19 27 27 18 21 22 22 24 25 25 27 28 28 26 110.9837 111.9236 107.9873 110.0277 106.1671 109.5582 118.9043 116.2408 115.1127 107.7967 106.2711 118.25 105.6492 106.2479 104.1167 106.2211 156.6097 112.1489 101.4054 106.9984 125.7791 106.8695 129.2197 94.6206 90.0857 103.9911 155.9918 110.2912 108.4814 103.6415 109.284 106.6157 104.9473 110.7008 104.6067 103.7765 155.9365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 10 10 16 23 5 5 10 10 16 23 6 7 14 15 17 24 6 7 14 15 17 24 12 16 20 12 23 26 12 16 20 12 23 26 3 4 5 2 3 1 3 4 5 2 3 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.2792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2238 172.4566 167.018 166.9174 170.0586 180.9877 190.5823 179.2003 182.7063 183.9756 181.139 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 4 5 2 2 3 3 4 4 1 1 1 7 7 1 1 6 6 11 11 14 14 11 11 15 15 6 15 12 12 12 7 7 8 8 9 13 27 9 13 19 17 17 25 25 24 28 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 13 13 13 16 16 16 16 18 18 18 18 18 18 23 23 23 23 26 26 3 3 3 5 5 5 5 5 5 19 12 12 12 12 16 16 16 16 12 12 12 12 20 20 20 20 13 13 18 18 18 23 23 23 23 19 19 19 27 27 27 26 26 26 26 27 27 19 19 19 6 7 6 7 6 7 18 13 15 13 15 8 17 8 17 6 13 6 13 21 22 21 22 18 18 9 19 27 24 25 24 25 3 3 3 26 26 26 27 28 27 28 18 18 168.6616 44.2291 -74.2383 150.9301 -81.67 31.8435 159.2434 -86.9335 40.4664 51.6019 12.5364 -99.5091 -118.8115 129.143 11.3357 -101.0153 139.6015 27.2504 -104.9062 146.1803 12.052 -96.8615 83.8547 -164.7163 -41.2346 70.1944 -0.8141 109.6342 -143.9222 -29.2699 74.7749 60.5179 -49.8667 -54.5644 -164.949 147.5318 17.9296 -73.3129 162.2254 -58.6713 36.1123 -108.9597 0.4562 2.2526 111.6685 68.8672 -42.8623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 950.0997210572 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= 1.65D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 33 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00152 0.00225 0.00372 0.00463 0.00572 0.00577 0.00682 0.00952 0.01130 0.01267 0.01445 0.01579 0.01715 0.01948 0.01951 0.02098 0.02565 0.02912 0.03251 0.03520 0.03639 0.04084 0.04359 0.04693 0.04922 0.05206 0.05388 0.05486 0.06261 0.06448 0.06702 0.06829 0.07162 0.07614 0.07874 0.08526 0.09447 0.09668 0.09831 0.10311 0.11115 0.11317 0.11661 0.11998 0.12314 0.12661 0.13673 0.13874 0.14728 0.15566 0.15977 0.16336 0.17173 0.18579 0.20310 0.22829 0.26531 0.37189 0.39630 0.40853 0.45473 0.46927 0.48431 0.49636 0.50622 0.51137 0.52718 0.52863 0.53971 0.54678 0.55134 0.55318 0.55370 0.55606 0.55743 0.59738 1.24282 -1.13885969e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.58894 2.71564 2.63563 2.86193 3.48755 1.93059 1.93486 2.91857 2.88703 1.81762 1.81840 1.81494 1.85664 3.24552 1.84255 1.86495 3.58220 3.35636 1.88276 3.18555 1.83907 3.74307 1.82081 1.83157 1.85649 1.82921 3.40769 1.83271 1.82958 1.92829 1.97447 1.90056 1.91288 1.83202 1.91010 2.16608 2.01910 2.03402 1.89305 1.88151 2.31948 1.92968 1.87203 1.82363 1.85080 2.70408 2.10035 1.76637 1.88448 2.25222 1.87227 2.21437 1.68639 1.53059 1.81103 2.65216 2.09365 1.86814 1.81949 1.83444 1.87485 1.81335 1.94723 1.90969 1.81321 2.69921 3.16360 3.21884 2.96632 2.85055 2.83501 2.89706 3.14904 3.37067 2.98081 3.24822 3.22948 3.16443 2.93732 0.75012 -1.29969 2.55063 -1.47627 0.48562 2.74191 -1.56608 0.69021 0.81162 0.23337 -1.72924 -2.09334 2.22723 0.19844 -1.84551 2.45959 0.41564 -2.07493 2.30337 0.37607 -1.52881 1.26103 -3.00840 -1.41255 0.60121 0.00336 1.94447 -2.64913 -0.57877 1.22930 1.07638 -0.79944 -1.08535 -2.96117 2.79110 0.44465 -1.11293 2.97263 -0.87970 0.80030 -2.11887 -0.17095 -0.20660 1.74132 1.16256 -0.89298 0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00003 0.00002 0.00003 -0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00012 -0.00008 0.00017 0.00039 -0.00001 0.00002 -0.00001 -0.00016 0.00002 -0.00000 0.00002 0.00003 -0.00015 0.00001 -0.00000 -0.00043 -0.00008 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00012 -0.00003 -0.00002 -0.00002 0.00004 -0.00008 0.00011 -0.00003 -0.00004 0.00010 -0.00015 0.00006 0.00004 0.00004 0.00046 0.00007 0.00024 -0.00015 0.00004 -0.00006 0.00034 -0.00004 -0.00008 0.00017 0.00009 -0.00005 0.00005 -0.00019 -0.00010 -0.00013 -0.00051 0.00020 0.00008 0.00010 -0.00017 -0.00001 -0.00000 0.00001 0.00007 0.00032 0.00004 0.00002 0.00011 -0.00018 0.00004 -0.00017 -0.00010 0.00002 0.00036 0.00001 0.00001 0.00025 0.00004 -0.00008 -0.00008 0.00008 0.00004 0.00016 0.00012 0.00006 0.00002 -0.00016 -0.00039 -0.00048 -0.00033 -0.00042 0.00020 0.00016 0.00007 0.00003 -0.00048 -0.00067 0.00054 0.00035 0.00047 0.00050 -0.00041 -0.00038 0.00054 0.00050 -0.00068 -0.00040 -0.00052 -0.00000 0.00002 -0.00038 -0.00036 0.00041 0.00015 0.00034 -0.00023 -0.00023 -0.00022 0.00021 0.00025 0.00000 0.00005 0.00023 0.00018 0.00003 0.00003 0.00007 -0.00001 -0.00023 0.00005 0.00005 -0.00015 -0.00004 -0.00002 0.00002 -0.00003 0.00002 -0.00009 0.00002 0.00004 0.00008 -0.00034 0.00003 -0.00015 0.00003 -0.00028 0.00000 0.00004 0.00005 0.00005 -0.00022 0.00007 0.00005 0.00006 -0.00004 0.00001 -0.00007 0.00000 0.00004 -0.00001 -0.00000 -0.00007 -0.00007 0.00013 -0.00018 -0.00009 0.00000 0.00009 -0.00007 -0.00009 -0.00001 -0.00002 0.00017 -0.00003 -0.00011 0.00007 -0.00001 0.00008 -0.00000 0.00005 0.00024 0.00008 -0.00008 -0.00003 0.00009 -0.00014 -0.00001 0.00006 -0.00011 -0.00007 0.00002 -0.00006 -0.00000 0.00003 0.00002 0.00001 0.00011 -0.00024 -0.00051 0.00013 0.00020 -0.00033 -0.00003 0.00004 0.00002 0.00002 -0.00016 -0.00006 -0.00023 0.00000 -0.00017 0.00027 0.00003 0.00008 0.00015 0.00020 0.00022 -0.00002 0.00016 -0.00008 -0.00036 -0.00038 -0.00045 -0.00046 0.00034 0.00040 0.00039 0.00045 0.00020 0.00027 -0.00001 -0.00018 -0.00018 -0.00002 0.00012 -0.00008 0.00006 -0.00027 -0.00018 -0.00026 -0.00017 -0.00008 -0.00007 -0.00013 -0.00021 -0.00006 -0.00015 0.00012 0.00013 0.00011 -0.00009 -0.00000 0.00016 0.00016 0.00004 0.00007 -0.00016 -0.00020 0.00000 0.00001 -0.00000 0.00004 -0.00024 0.00004 0.00004 -0.00035 -0.00042 0.00005 -0.00017 0.00002 -0.00027 0.00001 0.00003 0.00003 0.00005 -0.00011 0.00004 0.00004 0.00004 -0.00000 -0.00006 0.00004 -0.00003 0.00001 0.00009 -0.00015 -0.00001 -0.00003 0.00017 0.00028 -0.00002 0.00024 -0.00006 -0.00004 -0.00015 0.00034 -0.00007 0.00009 0.00014 -0.00002 0.00002 0.00004 -0.00011 -0.00010 -0.00008 -0.00027 0.00029 0.00000 0.00007 -0.00009 -0.00015 -0.00001 0.00006 -0.00004 0.00025 0.00006 -0.00004 0.00011 -0.00015 0.00006 -0.00016 0.00001 -0.00022 -0.00016 0.00014 0.00021 -0.00009 0.00001 -0.00004 -0.00006 0.00010 -0.00012 0.00010 -0.00012 0.00006 -0.00016 0.00010 -0.00036 -0.00040 -0.00018 -0.00022 0.00042 0.00014 0.00022 -0.00005 -0.00084 -0.00105 0.00009 -0.00011 0.00081 0.00090 -0.00002 0.00008 0.00074 0.00076 -0.00069 -0.00059 -0.00070 -0.00003 0.00014 -0.00046 -0.00030 0.00014 -0.00003 0.00008 -0.00040 -0.00030 -0.00029 0.00008 0.00004 -0.00006 -0.00010 0.00035 0.00030 2.58905 2.71555 2.63563 2.86209 3.48770 1.93064 1.93493 2.91841 2.88682 1.81762 1.81842 1.81493 1.85668 3.24528 1.84259 1.86499 3.58185 3.35594 1.88281 3.18538 1.83909 3.74279 1.82082 1.83160 1.85652 1.82926 3.40759 1.83275 1.82962 1.92833 1.97447 1.90050 1.91292 1.83199 1.91011 2.16617 2.01895 2.03401 1.89302 1.88168 2.31976 1.92966 1.87227 1.82357 1.85077 2.70393 2.10069 1.76630 1.88458 2.25236 1.87225 2.21439 1.68643 1.53048 1.81093 2.65208 2.09338 1.86842 1.81949 1.83451 1.87476 1.81320 1.94721 1.90975 1.81317 2.69946 3.16367 3.21880 2.96643 2.85040 2.83507 2.89690 3.14905 3.37045 2.98065 3.24836 3.22969 3.16434 2.93733 0.75008 -1.29975 2.55072 -1.47639 0.48571 2.74179 -1.56602 0.69006 0.81172 0.23301 -1.72964 -2.09352 2.22701 0.19886 -1.84537 2.45982 0.41559 -2.07577 2.30233 0.37616 -1.52892 1.26183 -3.00750 -1.41257 0.60128 0.00410 1.94523 -2.64981 -0.57936 1.22860 1.07636 -0.79930 -1.08581 -2.96146 2.79124 0.44462 -1.11285 2.97223 -0.88000 0.80002 -2.11879 -0.17092 -0.20665 1.74122 1.16291 -0.89267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000011 0.000884 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.474052e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 9 10 10 10 12 12 13 14 16 17 18 18 20 20 23 23 24 26 26 2 3 4 5 19 6 7 12 16 16 18 11 14 15 13 15 18 20 17 23 19 27 21 22 24 25 26 27 28 1.37 1.4371 1.3947 1.5145 1.8455 1.0216 1.0239 1.5444 1.5277 0.9618 0.9623 0.9604 0.9825 1.7175 0.975 0.9869 1.8956 1.7761 0.9963 1.6857 0.9732 1.9807 0.9635 0.9692 0.9824 0.968 1.8033 0.9698 0.9682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 11 11 14 6 6 13 12 7 7 8 9 9 9 13 13 19 3 14 14 21 17 17 24 24 24 27 18 1 1 1 1 1 1 3 5 5 5 10 10 10 12 12 12 13 16 16 16 18 18 18 18 18 18 19 20 20 20 23 23 23 26 26 26 27 3 4 5 4 5 5 19 6 7 7 14 15 15 13 15 15 18 8 17 17 13 19 27 19 27 27 18 21 22 22 24 25 25 27 28 28 26 110.4826 113.1288 108.8943 109.5997 104.967 109.4408 124.1073 115.6862 116.5406 108.4635 107.8025 132.8963 110.5628 107.2592 104.4863 106.0433 154.9322 120.3414 101.2056 107.9729 129.0427 107.273 126.8742 96.6231 87.6964 103.7645 151.9576 119.9572 107.0363 104.2493 105.1059 107.4209 103.8973 111.5678 109.4169 103.8891 154.6536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 10 10 16 23 5 5 10 10 16 6 7 14 15 17 24 6 7 14 15 17 12 16 20 12 23 26 12 16 20 12 23 3 4 5 2 3 1 3 4 5 2 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.2611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.4262 169.9575 163.3244 162.434 165.9895 180.4266 193.1251 170.7876 186.1092 185.0358 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 4 5 2 2 3 3 4 4 1 1 1 7 7 1 1 6 6 11 11 14 14 11 11 15 15 6 15 12 12 12 7 7 8 8 9 13 27 9 13 19 17 17 25 25 24 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 13 13 13 16 16 16 16 18 18 18 18 18 18 23 23 23 23 26 3 3 3 5 5 5 5 5 5 19 12 12 12 12 16 16 16 16 12 12 12 12 20 20 20 20 13 13 18 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0302839468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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-1066.9646 -771.2676 -135.2768 0.5966 -39.9022 -33.8545 -39.0522 -43.8129 -441.1577 -418.4136 -232.6122 26.5709 -21.7977 -48.9227 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:-.2676,-1.0144,-1.1251;-.5984,-1.1248,-2.45;-1.4523,-.9682,-.3131;.5643,-2.0419,-.6807;.4137,.3191,-.8991;.2352,.7601,.005;1.4199,.3561,-1.0849;3.5233,-.0978,-1.4216;-1.7905,-1.1413,3.0469;-2.1078,2.8951,.5275;-2.3589,3.8173,.4335;-.0147,1.4544,1.3617;-.4232,.7955,1.953;-2.4356,2.4124,-.263;-.7159,2.1223,1.1718;2.9322,.5722,-1.0657;3.1048,.6461,-.0872;-1.1087,-.9124,2.4076;-1.4543,-1.1332,1.525;-2.8465,1.2148,-1.5086;-2.4123,1.2463,-2.3682;-2.6109,.3441,-1.154;2.8629,.7389,1.5785;2.5254,-.1465,1.8379;2.11,1.3282,1.7296;1.6327,-1.7075,1.9731;.7546,-1.5831,2.3656;1.4449,-2.0487,1.0867; 0.000000 1.370008 0.000000 1.437055 2.306489 0.000000 1.394718 2.307219 2.314093 0.000000 1.514468 2.348254 2.341559 2.375901 0.000000 2.163006 3.205327 2.436345 2.903374 1.021627 0.000000 2.174329 2.851350 3.255681 2.577951 1.023885 1.659704 0.000000 3.911403 4.370438 5.171438 3.617171 3.180656 3.685550 2.178015 0.000000 4.443056 5.624652 3.381400 4.500166 4.750027 4.119700 5.442489 7.020929 0.000000 4.626180 5.225188 4.007625 5.742279 3.876687 3.212581 4.635825 6.668294 4.768707 0.000000 5.490774 5.986485 4.927511 6.642089 4.658403 4.032326 5.344643 7.305546 5.633901 0.960424 0.000000 3.513296 4.639160 3.277340 4.090344 2.565902 1.544439 3.041399 4.761712 3.568071 2.674462 3.455517 0.000000 3.574155 4.806679 3.050402 3.995307 3.010334 2.056590 3.580346 5.268900 2.610992 3.046034 3.897109 0.975035 0.000000 4.145705 4.546415 3.521072 5.386579 3.592380 3.152001 4.446251 6.569084 4.899052 0.982490 1.569934 3.068977 3.402220 0.000000 3.913562 4.865668 3.506953 4.734105 2.969242 2.030221 3.574063 5.442996 3.914352 1.717456 2.473377 0.986891 1.567326 2.258379 0.000000 3.572061 4.154660 4.707826 3.548053 2.536642 2.907854 1.527748 0.961843 6.492580 5.773671 6.385465 3.918486 4.518969 5.730968 4.551684 0.000000 3.899690 4.736281 4.839923 3.745873 2.829879 2.873420 1.979453 1.584037 6.081277 5.710287 6.338824 3.533287 4.078227 5.817858 4.285155 0.996311 0.000000 3.632880 4.888915 2.742898 3.689543 3.843057 3.221150 4.494501 6.064848 0.962258 4.362319 5.275429 2.809351 1.895619 4.466238 3.300157 5.531445 5.138776 0.000000 2.906103 4.066096 1.845529 3.125043 3.387521 2.957910 4.158205 5.876331 1.558579 4.201094 5.149500 2.965595 2.228459 4.090429 3.356850 5.372285 5.152729 0.973194 0.000000 3.430415 3.378475 2.852823 4.788089 3.435546 3.463313 4.372619 6.504304 5.236320 2.741263 3.283646 4.039266 4.246307 1.776107 3.542277 5.831204 6.145132 4.783489 4.081002 0.000000 3.355010 2.986473 3.169988 4.745550 3.317254 3.588504 4.138305 6.159118 5.950643 3.346036 3.802930 4.438944 4.778329 2.406672 4.022031 5.542094 6.000171 5.400682 4.662282 0.963532 0.000000 2.708841 2.808446 1.942069 3.999933 3.035490 3.101071 4.031499 6.156000 4.530707 3.096469 3.827133 3.781867 3.826708 2.258904 3.487531 5.548546 5.822325 4.064575 3.270736 0.969227 1.525624 0.000000 4.492586 5.628694 5.011368 4.256786 3.509040 3.062925 3.053202 3.183832 5.229341 5.519219 6.168911 2.973120 3.307890 5.853742 3.858407 2.650300 1.685721 4.380427 4.705927 6.508031 6.607698 6.130720 0.000000 4.163290 5.394488 4.596108 3.712354 3.488149 3.070260 3.164963 3.409198 4.591112 5.695131 6.445189 3.039955 3.097524 5.964326 4.012117 3.018732 2.161007 3.757364 4.112056 6.473756 6.634120 5.964395 0.982414 0.000000 4.392012 5.551660 4.704924 4.422225 3.287204 2.609996 3.056491 3.736447 4.800824 4.657260 5.277030 2.159972 2.598247 5.080224 2.987903 3.010129 2.180753 3.979963 4.336396 5.921651 6.103253 5.618813 0.967977 1.535879 0.000000 3.700004 4.988061 3.910322 2.880291 3.720589 3.451852 3.695237 4.205918 3.632029 6.104431 6.987572 3.617276 3.239070 6.206811 4.563448 4.014984 3.457076 2.887220 3.171700 6.381639 6.628221 5.656515 2.766561 1.803274 3.082567 0.000000 3.681402 5.022925 3.524735 3.086514 3.793812 3.366398 4.013570 4.920873 2.671461 5.623663 6.526178 3.290245 2.686054 5.748979 4.161430 4.600126 4.063161 1.980745 2.405775 5.983757 6.359463 5.237194 3.233643 2.340542 3.273737 0.969829 0.000000 2.982342 4.187703 3.394257 1.974679 3.257856 3.243878 3.240295 3.797055 3.890150 6.113507 7.021790 3.804914 3.511315 6.064779 4.698251 3.703279 3.375698 3.091391 3.071689 5.983529 6.137699 5.215001 3.165938 2.312998 3.501257 0.968174 1.526012 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:.275,1.5469,.2891;.9508,2.6574,-.1435;1.0884,.7849,1.1962;-.9443,1.8492,.895;.0375,.627,-.8903;.0567,-.3731,-.6827;-.787,.8231,-1.4648;-2.7021,1.504,-2.2475;.2724,-1.8447,3.1592;2.681,-2.2083,-.9405;3.2383,-2.6917,-1.5553;.0801,-1.8919,-.4034;.0398,-2.0089,.5638;3.0627,-1.3095,-.8318;.9843,-2.179,-.6753;-2.0673,.7831,-2.2974;-2.5052,-.0374,-1.9399;-.0571,-1.4177,2.3623;.4559,-.5999,2.2394;3.4261,.3708,-.3855;3.3212,1.0746,-1.0351;2.8174,.6128,.3288;-2.7847,-1.451,-1.0652;-2.8582,-1.1625,-.129;-1.968,-1.9703,-1.0849;-2.6215,-.4143,1.4946;-1.923,-.8633,1.9956;-2.2875,.488,1.3876; 0.6074314 0.4678104 0.4110926 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= 1.63D-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 7.25003793e-01 -1.19033296e+00 1.98097849e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000959226 0.002235446 -0.001350508 -0.001758289 0.000307068 -0.008070020 -0.005522524 0.001689929 0.006740300 0.006198793 -0.003463900 0.005094608 0.000460137 0.003080098 -0.000002358 0.000378211 -0.002233142 -0.002881314 -0.003930002 -0.001489616 0.000733895 0.002283149 -0.001439473 -0.001584492 -0.002230543 -0.000952774 0.002426109 0.000804589 -0.000916991 0.001948129 -0.001153444 0.003840273 -0.000135123 0.002130948 0.000908170 0.001229155 -0.000980557 -0.001192549 0.002311982 -0.001201373 -0.000311358 -0.002743390 0.000413534 -0.000457594 0.001157595 0.001141137 0.001559863 -0.000747724 0.001025663 -0.000618982 -0.000366849 0.005445777 0.002276199 0.000649388 -0.002412145 -0.001595324 -0.005348436 -0.001176582 0.002969572 0.001768069 0.004008764 -0.001024844 -0.001879257 -0.001144564 -0.004683945 0.000605597 0.002577840 0.000901701 -0.000901522 -0.000571338 -0.001458218 0.001628993 -0.002853389 0.002495709 0.001663909 0.003130396 0.001743029 0.001529555 -0.004279385 0.000251233 0.001726156 -0.001744029 -0.002419579 -0.005202447 0.008070020 0.002626756 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.508450873384 -936.508451963185 -0.000001089801 -936.508451961192 0.000000001993 -936.508451978638 -0.000000017446 -936.508451979233 -0.000000000595 -936.508451979223 0.000000000010 -936.508451979 6 9.336408033695e+02 -4.130043375048e+03 1.305168841102e+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) PT38822.300S Fri May 5 11:13:12 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.868740 -0.302164 -0.403850 -0.375644 -0.975824 0.525899 0.593339 0.280846 0.320233 -0.685392 0.281343 -0.802757 0.370205 0.404694 0.455550 -0.695509 0.421994 -0.660650 0.287472 -0.500379 0.274451 0.257913 -0.618666 0.387088 0.267883 -0.567464 0.327949 0.262700 -0.00000 -24.67717 -24.66100 -24.65107 -19.18272 -19.17508 -19.15323 -19.15004 -19.14968 -19.14467 -19.13026 -19.12531 -6.88438 -1.22301 -1.18220 -1.17282 -1.08432 -1.06477 -1.04644 -1.04066 -1.03809 -1.02655 -1.02325 -1.00908 -0.61458 -0.60297 -0.59263 -0.57096 -0.56587 -0.56224 -0.55696 -0.54987 -0.53611 -0.53420 -0.52266 -0.51505 -0.46456 -0.45676 -0.44506 -0.44188 -0.43332 -0.42845 -0.42036 -0.41667 -0.40689 -0.40367 -0.39548 -0.38896 -0.38532 -0.37657 -0.36699 -0.35563 -0.34913 -0.34569 -0.33876 -0.32942 -0.31822 -0.02557 0.00185 0.00500 0.02430 0.04384 0.05329 0.06335 0.06657 0.08714 0.09011 0.10423 0.10715 0.11913 0.12373 0.13208 0.13565 0.13851 0.14582 0.14663 0.15192 0.15777 0.16485 0.16797 0.17995 0.18317 0.18812 0.19455 0.20493 0.20860 0.21175 0.21349 0.21779 0.22562 0.22727 0.23059 0.23854 0.24318 0.24428 0.25079 0.25320 0.26373 0.26944 0.27651 0.28175 0.28571 0.29038 0.29704 0.30449 0.30692 0.31895 0.32465 0.33315 0.33701 0.33917 0.35273 0.36657 0.36880 0.38291 0.40558 0.41346 0.44446 0.44957 0.45857 0.46713 0.47356 0.48645 0.49017 0.50585 0.51114 0.51675 0.52958 0.53387 0.53754 0.53912 0.55981 0.56491 0.56877 0.57686 0.59055 0.60265 0.61315 0.62425 0.62748 0.64836 0.67036 0.67538 0.72211 0.77492 0.90122 0.91655 0.93314 0.94506 0.94837 0.95550 0.96766 0.97507 0.98814 0.99441 1.00398 1.00576 1.01783 1.02405 1.03518 1.04028 1.04555 1.05224 1.06705 1.06845 1.07574 1.09064 1.09594 1.12717 1.16664 1.19160 1.21682 1.24399 1.25015 1.26086 1.27036 1.28905 1.30017 1.30397 1.31830 1.32652 1.33290 1.34075 1.34412 1.35278 1.36435 1.37890 1.38226 1.38871 1.39987 1.40831 1.42088 1.42483 1.43103 1.44157 1.45154 1.47145 1.47865 1.49015 1.50280 1.50549 1.51457 1.53884 1.54277 1.56370 1.58710 1.60014 1.60856 1.61625 1.63030 1.66483 1.67463 1.70361 1.72244 1.73348 1.73600 1.75088 1.78678 1.78952 1.79562 1.85969 1.88179 1.94775 1.97466 2.00478 2.01333 2.01665 2.05074 2.06457 2.10737 2.12752 2.13620 2.19247 2.20885 2.22827 2.24610 2.25888 2.27352 2.28549 2.30360 2.31975 2.34272 2.39833 2.40522 2.43184 2.44648 2.45901 2.51951 2.54639 2.58030 2.61369 2.65223 2.65835 2.67636 2.70231 2.73627 2.74398 2.80046 2.81943 2.84755 2.90841 3.04911 3.07916 3.09012 3.10326 3.10952 3.11597 3.12372 3.12739 3.13788 3.14265 3.15332 3.15574 3.17210 3.17990 3.21812 3.27102 3.27389 3.29701 3.30547 3.32161 3.33393 3.34448 3.36515 3.45713 3.63181 3.66714 3.67577 3.68097 3.70075 3.71618 3.72813 3.76586 3.79434 3.79877 3.80065 3.80350 3.81790 3.83577 3.85630 3.86627 3.87132 3.88035 3.88769 3.90984 3.91543 3.92530 3.95040 3.95540 3.96844 4.07047 4.23627 4.25194 4.36704 4.63471 4.64608 4.94085 4.96715 4.98146 4.99724 4.99980 5.03063 5.05491 5.11926 5.32680 5.36726 5.37317 5.39122 5.40815 5.42612 5.47181 5.53673 5.59745 5.61010 5.62855 5.64123 5.65140 5.65197 5.67605 5.75169 6.32714 6.34178 6.35057 6.39034 6.42665 6.44703 6.53352 6.60619 6.64270 14.54591 49.85630 49.86313 49.87040 49.88809 49.90292 49.92075 49.93900 49.96508 66.82790 66.83523 66.84818 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 0.884297 -0.283928 -0.440451 -0.355863 -0.886911 0.490810 0.574107 0.282018 0.324070 -0.707182 0.303898 -0.788254 0.362517 0.399492 0.447799 -0.684136 0.394199 -0.669188 0.292797 -0.533367 0.265854 0.270810 -0.602205 0.356603 0.287052 -0.571246 0.322769 0.263639 -0.00000 9.42698454e-01 -9.25521868e-01 1.68006923e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3961 -2.3524 0.4270 3.3849 -79.4193 -76.2560 -65.9788 -11.5753 -1.5981 -6.8657 -5.5346 -2.3713 7.9059 -11.5753 -1.5981 -6.8657 29.9085 -24.3887 44.4165 10.6127 22.3468 -37.0815 29.9275 -18.7164 -4.8984 19.3976 -1837.7632 -1080.6049 -727.9001 -157.3809 -42.7263 -73.6862 -9.7185 -3.5271 -61.2844 -406.0147 -385.5239 -239.7914 -7.7025 -31.5849 -53.8774 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.508452 7.821E-9 2.191E-5 -1.672709,1.6337806,0.0389284,-3.1592918,-10.0456767,-3.8978585 C01 [X(B1F3H16O8)] -0.9773261 0.7310171 0.5328651 -0.000030559 -0.000000578 0.000019256 0.000003348 -0.000004866 -0.000032640 0.000018209 0.000000348 0.000011883 0.000005599 -0.000020493 0.000001656 -0.000023913 0.000021915 -0.000019455 0.000005013 0.000007757 0.000026533 0.000025709 0.000008504 0.000013923 -0.000002049 0.000018356 -0.000008423 -0.000011802 -0.000007408 -0.000003667 -0.000007684 0.000028753 -0.000007550 0.000004547 -0.000016319 0.000014707 0.000039967 -0.000022496 -0.000032508 -0.000034763 0.000013211 0.000017918 -0.000000383 -0.000018928 -0.000026034 -0.000020000 0.000011615 0.000004112 0.000008665 -0.000034659 -0.000016372 -0.000007095 0.000006999 0.000030851 0.000037360 0.000009622 0.000015408 -0.000012174 -0.000017186 -0.000018594 -0.000005566 0.000039785 0.000021205 0.000004949 -0.000005456 0.000005797 0.000004710 -0.000030585 -0.000004576 0.000064172 0.000008617 -0.000034871 -0.000029344 -0.000018070 0.000016996 -0.000036248 0.000006183 0.000011147 0.000066897 0.000002276 0.000018229 -0.000048441 0.000022761 -0.000000606 -0.000019123 -0.000009658 -0.000024323 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:-.2676,-1.0144,-1.1251;-.5984,-1.1248,-2.45;-1.4523,-.9682,-.3131;.5643,-2.0419,-.6807;.4137,.3191,-.8991;.2352,.7601,.005;1.4199,.3561,-1.0849;3.5233,-.0978,-1.4216;-1.7905,-1.1413,3.0469;-2.1078,2.8951,.5275;-2.3589,3.8173,.4335;-.0147,1.4544,1.3617;-.4232,.7955,1.953;-2.4356,2.4124,-.263;-.7159,2.1223,1.1718;2.9322,.5722,-1.0657;3.1048,.6461,-.0872;-1.1087,-.9124,2.4076;-1.4543,-1.1332,1.525;-2.8465,1.2148,-1.5086;-2.4123,1.2463,-2.3682;-2.6109,.3441,-1.154;2.8629,.7389,1.5785;2.5254,-.1465,1.8379;2.11,1.3282,1.7296;1.6327,-1.7075,1.9731;.7546,-1.5831,2.3656;1.4449,-2.0487,1.0867; Gaussian 16 GINC-DEPAZ15 LAMSABHI Optimization 8h2O-BF3/ CONF89 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2676,-1.0144,-1.1251;-.5984,-1.1248,-2.45;-1.4523,-.9682,-.3131;.5643,-2.0419,-.6807;.4137,.3191,-.8991;.2352,.7601,.005;1.4199,.3561,-1.0849;3.5233,-.0978,-1.4216;-1.7905,-1.1413,3.0469;-2.1078,2.8951,.5275;-2.3589,3.8173,.4335;-.0147,1.4544,1.3617;-.4232,.7955,1.953;-2.4356,2.4124,-.263;-.7159,2.1223,1.1718;2.9322,.5722,-1.0657;3.1048,.6461,-.0872;-1.1087,-.9124,2.4076;-1.4543,-1.1332,1.525;-2.8465,1.2148,-1.5086;-2.4123,1.2463,-2.3682;-2.6109,.3441,-1.154;2.8629,.7389,1.5785;2.5254,-.1465,1.8379;2.11,1.3282,1.7296;1.6327,-1.7075,1.9731;.7546,-1.5831,2.3656;1.4449,-2.0487,1.0867; Optimization 8h2O-BF3/ CONF89 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF89/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 9 10 10 10 12 12 13 14 16 17 18 18 20 20 23 23 24 26 26 2 3 4 5 19 6 7 12 16 16 18 11 14 15 13 15 18 20 17 23 19 27 21 22 24 25 26 27 28 1.37 1.4371 1.3947 1.5145 1.8455 1.0216 1.0239 1.5444 1.5277 0.9618 0.9623 0.9604 0.9825 1.7175 0.975 0.9869 1.8956 1.7761 0.9963 1.6857 0.9732 1.9807 0.9635 0.9692 0.9824 0.968 1.8033 0.9698 0.9682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 11 11 14 6 6 13 12 7 7 8 9 9 9 13 13 19 3 14 14 21 17 17 24 24 24 27 18 1 1 1 1 1 1 3 5 5 5 10 10 10 12 12 12 13 16 16 16 18 18 18 18 18 18 19 20 20 20 23 23 23 26 26 26 27 3 4 5 4 5 5 19 6 7 7 14 15 15 13 15 15 18 8 17 17 13 19 27 19 27 27 18 21 22 22 24 25 25 27 28 28 26 110.4826 113.1288 108.8943 109.5997 104.967 109.4408 124.1073 115.6862 116.5406 108.4635 107.8025 132.8963 110.5628 107.2592 104.4863 106.0433 154.9322 120.3414 101.2056 107.9729 129.0427 107.273 126.8742 96.6231 87.6964 103.7645 151.9576 119.9572 107.0363 104.2493 105.1059 107.4209 103.8973 111.5678 109.4169 103.8891 154.6536 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 10 10 16 23 5 5 10 10 16 23 6 7 14 15 17 24 6 7 14 15 17 24 12 16 20 12 23 26 12 16 20 12 23 26 3 4 5 2 3 1 3 4 5 2 3 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.2611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.4262 169.9575 163.3244 162.434 165.9895 180.4266 193.1251 170.7876 186.1092 185.0358 181.3082 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 4 5 2 2 3 3 4 4 1 1 1 7 7 1 1 6 6 11 11 14 14 11 11 15 15 6 15 12 12 12 7 7 8 8 9 13 27 9 13 19 17 17 25 25 24 28 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 13 13 13 16 16 16 16 18 18 18 18 18 18 23 23 23 23 26 26 3 3 3 5 5 5 5 5 5 19 12 12 12 12 16 16 16 16 12 12 12 12 20 20 20 20 13 13 18 18 18 23 23 23 23 19 19 19 27 27 27 26 26 26 26 27 27 19 19 19 6 7 6 7 6 7 18 13 15 13 15 8 17 8 17 6 13 6 13 21 22 21 22 18 18 9 19 27 24 25 24 25 3 3 3 26 26 26 27 28 27 28 18 18 168.2961 42.9787 -74.4666 146.1401 -84.5841 27.8238 157.0996 -89.7297 39.5461 46.5023 13.3714 -99.0781 -119.9394 127.6111 11.3698 -105.7401 140.9242 23.8143 -118.885 131.9735 21.5472 -87.5943 72.2515 -172.3687 -80.9332 34.4466 0.1928 111.4097 -151.7838 -33.161 70.4337 61.6723 -45.8045 -62.1857 -169.6625 159.9184 25.4764 -63.7663 170.3192 -50.4031 45.854 -121.4021 -9.7949 -11.837 99.7701 66.6097 -51.1637 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00059 0.00063 0.00092 0.00109 0.00140 0.00240 0.00313 0.00409 0.00427 0.00465 0.00554 0.00676 0.00820 0.00873 0.00924 0.01018 0.01166 0.01202 0.01335 0.01411 0.01446 0.01532 0.01566 0.01630 0.01786 0.01792 0.01835 0.01988 0.02200 0.02246 0.02276 0.02463 0.02720 0.02841 0.03068 0.03224 0.03603 0.03968 0.04149 0.04612 0.05253 0.05519 0.05938 0.06481 0.07165 0.07593 0.08118 0.08458 0.08612 0.09486 0.09936 0.11644 0.12000 0.13335 0.14388 0.18309 0.23103 0.25887 0.30094 0.33536 0.35860 0.41006 0.41875 0.44356 0.45438 0.46987 0.47423 0.48939 0.50600 0.50766 0.51298 0.51414 0.53590 0.54014 0.54079 0.54593 1.05347 Angle between quadratic step and forces= 80.12 degrees. 1 2 3 0.00178691 0.00000593 0.00000000 0.00000591 0.00000132 0.00000132 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.58894 2.71564 2.63563 2.86193 3.48755 1.93059 1.93486 2.91857 2.88703 1.81762 1.81840 1.81494 1.85664 3.24552 1.84255 1.86495 3.58220 3.35636 1.88276 3.18555 1.83907 3.74307 1.82081 1.83157 1.85649 1.82921 3.40769 1.83271 1.82958 1.92829 1.97447 1.90056 1.91288 1.83202 1.91010 2.16608 2.01910 2.03402 1.89305 1.88151 2.31948 1.92968 1.87203 1.82363 1.85080 2.70408 2.10035 1.76637 1.88448 2.25222 1.87227 2.21437 1.68639 1.53059 1.81103 2.65216 2.09365 1.86814 1.81949 1.83444 1.87485 1.81335 1.94723 1.90969 1.81321 2.69921 3.16360 3.21884 2.96632 2.85055 2.83501 2.89706 3.14904 3.37067 2.98081 3.24822 3.22948 3.16443 2.93732 0.75012 -1.29969 2.55063 -1.47627 0.48562 2.74191 -1.56608 0.69021 0.81162 0.23337 -1.72924 -2.09334 2.22723 0.19844 -1.84551 2.45959 0.41564 -2.07493 2.30337 0.37607 -1.52881 1.26103 -3.00840 -1.41255 0.60121 0.00336 1.94447 -2.64913 -0.57877 1.22930 1.07638 -0.79944 -1.08535 -2.96117 2.79110 0.44465 -1.11293 2.97263 -0.87970 0.80030 -2.11887 -0.17095 -0.20660 1.74132 1.16256 -0.89298 0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00003 0.00002 0.00003 -0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00010 -0.00000 0.00007 -0.00126 0.00009 0.00012 -0.00041 -0.00043 -0.00005 0.00002 -0.00006 0.00009 -0.00027 -0.00001 0.00005 0.00114 -0.00139 0.00012 -0.00090 0.00008 -0.00286 0.00004 0.00001 0.00013 0.00007 -0.00088 0.00016 0.00006 0.00000 -0.00001 -0.00012 0.00001 0.00006 0.00006 0.00030 0.00012 0.00004 -0.00003 0.00041 0.00222 0.00025 0.00058 -0.00015 -0.00006 -0.00171 0.00117 0.00014 0.00040 0.00131 -0.00009 -0.00122 0.00018 0.00060 -0.00077 0.00005 -0.00128 0.00065 -0.00036 -0.00043 0.00010 -0.00020 -0.00115 0.00050 -0.00014 0.00256 0.00034 0.00043 -0.00005 -0.00083 -0.00002 0.00006 0.00046 -0.00034 -0.00025 0.00010 0.00022 -0.00017 0.00087 0.00088 0.00077 -0.00104 -0.00093 -0.00102 -0.00091 -0.00110 -0.00098 0.00058 -0.00069 -0.00080 -0.00103 -0.00114 0.00109 -0.00025 0.00144 0.00009 -0.00574 -0.00617 -0.00005 -0.00048 0.00860 0.00780 0.00340 0.00260 0.00544 0.00550 -0.00622 -0.00541 -0.00613 -0.00041 -0.00007 -0.00207 -0.00174 0.00202 0.00046 -0.00011 -0.00340 -0.00179 -0.00145 0.00109 0.00066 0.00106 0.00063 0.00139 0.00144 0.00018 -0.00010 -0.00000 0.00007 -0.00126 0.00009 0.00012 -0.00041 -0.00043 -0.00005 0.00002 -0.00006 0.00009 -0.00027 -0.00001 0.00005 0.00114 -0.00139 0.00011 -0.00090 0.00008 -0.00286 0.00004 0.00001 0.00013 0.00007 -0.00088 0.00016 0.00006 0.00000 -0.00001 -0.00012 0.00001 0.00006 0.00006 0.00030 0.00012 0.00004 -0.00003 0.00041 0.00222 0.00024 0.00058 -0.00015 -0.00007 -0.00171 0.00117 0.00014 0.00040 0.00131 -0.00009 -0.00123 0.00017 0.00060 -0.00077 0.00004 -0.00128 0.00065 -0.00036 -0.00043 0.00010 -0.00020 -0.00115 0.00050 -0.00014 0.00256 0.00033 0.00043 -0.00005 -0.00083 -0.00002 0.00006 0.00046 -0.00034 -0.00025 0.00009 0.00022 -0.00017 0.00087 0.00088 0.00077 -0.00105 -0.00093 -0.00102 -0.00091 -0.00110 -0.00098 0.00058 -0.00070 -0.00080 -0.00104 -0.00114 0.00109 -0.00026 0.00144 0.00009 -0.00574 -0.00617 -0.00004 -0.00048 0.00860 0.00780 0.00340 0.00260 0.00544 0.00550 -0.00622 -0.00541 -0.00613 -0.00041 -0.00007 -0.00207 -0.00174 0.00202 0.00046 -0.00011 -0.00340 -0.00178 -0.00145 0.00109 0.00066 0.00106 0.00063 0.00140 0.00144 2.58912 2.71554 2.63563 2.86201 3.48628 1.93069 1.93498 2.91816 2.88659 1.81757 1.81842 1.81488 1.85673 3.24525 1.84253 1.86500 3.58334 3.35497 1.88287 3.18465 1.83915 3.74021 1.82085 1.83159 1.85662 1.82928 3.40681 1.83287 1.82964 1.92829 1.97446 1.90045 1.91288 1.83208 1.91016 2.16638 2.01922 2.03406 1.89302 1.88192 2.32170 1.92993 1.87261 1.82348 1.85074 2.70237 2.10153 1.76651 1.88488 2.25353 1.87218 2.21314 1.68657 1.53119 1.81026 2.65221 2.09237 1.86879 1.81913 1.83401 1.87494 1.81315 1.94608 1.91019 1.81307 2.70178 3.16394 3.21928 2.96627 2.84972 2.83499 2.89712 3.14949 3.37033 2.98055 3.24831 3.22970 3.16426 2.93819 0.75100 -1.29892 2.54958 -1.47720 0.48459 2.74100 -1.56718 0.68923 0.81220 0.23268 -1.73004 -2.09437 2.22609 0.19953 -1.84577 2.46103 0.41573 -2.08067 2.29720 0.37603 -1.52929 1.26962 -3.00061 -1.40915 0.60381 0.00881 1.94996 -2.65534 -0.58418 1.22317 1.07598 -0.79951 -1.08742 -2.96291 2.79313 0.44511 -1.11304 2.96923 -0.88148 0.79885 -2.11778 -0.17030 -0.20554 1.74195 1.16395 -0.89153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000011 0.010767 0.001790 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.376418e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.7559855230 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) -0.0307069263 0.000000 1.370008 0.000000 1.437055 2.306489 0.000000 1.394718 2.307219 2.314093 0.000000 1.514468 2.348254 2.341559 2.375901 0.000000 2.163006 3.205327 2.436345 2.903374 1.021627 0.000000 2.174329 2.851350 3.255681 2.577951 1.023885 1.659704 0.000000 3.911403 4.370438 5.171438 3.617171 3.180656 3.685550 2.178015 0.000000 4.443056 5.624652 3.381400 4.500166 4.750027 4.119700 5.442489 7.020929 0.000000 4.626180 5.225188 4.007625 5.742279 3.876687 3.212581 4.635825 6.668294 4.768707 0.000000 5.490774 5.986485 4.927511 6.642089 4.658403 4.032326 5.344643 7.305546 5.633901 0.960424 0.000000 3.513296 4.639160 3.277340 4.090344 2.565902 1.544439 3.041399 4.761712 3.568071 2.674462 3.455517 0.000000 3.574155 4.806679 3.050402 3.995307 3.010334 2.056590 3.580346 5.268900 2.610992 3.046034 3.897109 0.975035 0.000000 4.145705 4.546415 3.521072 5.386579 3.592380 3.152001 4.446251 6.569084 4.899052 0.982490 1.569934 3.068977 3.402220 0.000000 3.913562 4.865668 3.506953 4.734105 2.969242 2.030221 3.574063 5.442996 3.914352 1.717456 2.473377 0.986891 1.567326 2.258379 0.000000 3.572061 4.154660 4.707826 3.548053 2.536642 2.907854 1.527748 0.961843 6.492580 5.773671 6.385465 3.918486 4.518969 5.730968 4.551684 0.000000 3.899690 4.736281 4.839923 3.745873 2.829879 2.873420 1.979453 1.584037 6.081277 5.710287 6.338824 3.533287 4.078227 5.817858 4.285155 0.996311 0.000000 3.632880 4.888915 2.742898 3.689543 3.843057 3.221150 4.494501 6.064848 0.962258 4.362319 5.275429 2.809351 1.895619 4.466238 3.300157 5.531445 5.138776 0.000000 2.906103 4.066096 1.845529 3.125043 3.387521 2.957910 4.158205 5.876331 1.558579 4.201094 5.149500 2.965595 2.228459 4.090429 3.356850 5.372285 5.152729 0.973194 0.000000 3.430415 3.378475 2.852823 4.788089 3.435546 3.463313 4.372619 6.504304 5.236320 2.741263 3.283646 4.039266 4.246307 1.776107 3.542277 5.831204 6.145132 4.783489 4.081002 0.000000 3.355010 2.986473 3.169988 4.745550 3.317254 3.588504 4.138305 6.159118 5.950643 3.346036 3.802930 4.438944 4.778329 2.406672 4.022031 5.542094 6.000171 5.400682 4.662282 0.963532 0.000000 2.708841 2.808446 1.942069 3.999933 3.035490 3.101071 4.031499 6.156000 4.530707 3.096469 3.827133 3.781867 3.826708 2.258904 3.487531 5.548546 5.822325 4.064575 3.270736 0.969227 1.525624 0.000000 4.492586 5.628694 5.011368 4.256786 3.509040 3.062925 3.053202 3.183832 5.229341 5.519219 6.168911 2.973120 3.307890 5.853742 3.858407 2.650300 1.685721 4.380427 4.705927 6.508031 6.607698 6.130720 0.000000 4.163290 5.394488 4.596108 3.712354 3.488149 3.070260 3.164963 3.409198 4.591112 5.695131 6.445189 3.039955 3.097524 5.964326 4.012117 3.018732 2.161007 3.757364 4.112056 6.473756 6.634120 5.964395 0.982414 0.000000 4.392012 5.551660 4.704924 4.422225 3.287204 2.609996 3.056491 3.736447 4.800824 4.657260 5.277030 2.159972 2.598247 5.080224 2.987903 3.010129 2.180753 3.979963 4.336396 5.921651 6.103253 5.618813 0.967977 1.535879 0.000000 3.700004 4.988061 3.910322 2.880291 3.720589 3.451852 3.695237 4.205918 3.632029 6.104431 6.987572 3.617276 3.239070 6.206811 4.563448 4.014984 3.457076 2.887220 3.171700 6.381639 6.628221 5.656515 2.766561 1.803274 3.082567 0.000000 3.681402 5.022925 3.524735 3.086514 3.793812 3.366398 4.013570 4.920873 2.671461 5.623663 6.526178 3.290245 2.686054 5.748979 4.161430 4.600126 4.063161 1.980745 2.405775 5.983757 6.359463 5.237194 3.233643 2.340542 3.273737 0.969829 0.000000 2.982342 4.187703 3.394257 1.974679 3.257856 3.243878 3.240295 3.797055 3.890150 6.113507 7.021790 3.804914 3.511315 6.064779 4.698251 3.703279 3.375698 3.091391 3.071689 5.983529 6.137699 5.215001 3.165938 2.312998 3.501257 0.968174 1.526012 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:.275,1.5469,.2891;.9508,2.6574,-.1435;1.0884,.7849,1.1962;-.9443,1.8492,.895;.0375,.627,-.8903;.0567,-.3731,-.6827;-.787,.8231,-1.4648;-2.7021,1.504,-2.2475;.2724,-1.8447,3.1592;2.681,-2.2083,-.9405;3.2383,-2.6917,-1.5553;.0801,-1.8919,-.4034;.0398,-2.0089,.5638;3.0627,-1.3095,-.8318;.9843,-2.179,-.6753;-2.0673,.7831,-2.2974;-2.5052,-.0374,-1.9399;-.0571,-1.4177,2.3623;.4559,-.5999,2.2394;3.4261,.3708,-.3855;3.3212,1.0746,-1.0351;2.8174,.6128,.3288;-2.7847,-1.451,-1.0652;-2.8582,-1.1625,-.129;-1.968,-1.9703,-1.0849;-2.6215,-.4143,1.4946;-1.923,-.8633,1.9956;-2.2875,.488,1.3876; 0.6074314 0.4678104 0.4110926 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.63D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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 -936.508451979261 -936.508451979 1 9.336407962934e+02 -4.130043359766e+03 1.305168832897e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.50% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.96D+01 1.05D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 3.08D+00 2.07D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.73D-02 1.88D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.44D-04 1.04D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.28D-07 3.06D-05. 62 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.43D-10 1.22D-06. 5 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.86D-13 4.10D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.72D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 489 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.269 -0.967 84.492 0.988 -2.085 80.083 98.025 -1.882 101.957 0.335 -3.031 96.404 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13866.100S Fri May 5 11:42:06 2023 -24.67717 -24.66100 -24.65107 -19.18272 -19.17508 -19.15323 -19.15004 -19.14969 -19.14467 -19.13026 -19.12531 -6.88438 -1.22301 -1.18220 -1.17282 -1.08432 -1.06477 -1.04644 -1.04066 -1.03809 -1.02655 -1.02325 -1.00908 -0.61458 -0.60297 -0.59263 -0.57096 -0.56587 -0.56224 -0.55696 -0.54987 -0.53611 -0.53420 -0.52266 -0.51505 -0.46456 -0.45676 -0.44506 -0.44188 -0.43332 -0.42845 -0.42036 -0.41667 -0.40689 -0.40367 -0.39548 -0.38896 -0.38532 -0.37657 -0.36699 -0.35563 -0.34913 -0.34569 -0.33876 -0.32942 -0.31822 -0.02557 0.00185 0.00500 0.02430 0.04384 0.05329 0.06335 0.06657 0.08714 0.09011 0.10423 0.10715 0.11913 0.12373 0.13208 0.13565 0.13851 0.14582 0.14663 0.15192 0.15777 0.16485 0.16797 0.17995 0.18317 0.18812 0.19455 0.20493 0.20860 0.21175 0.21349 0.21779 0.22562 0.22727 0.23059 0.23854 0.24318 0.24428 0.25079 0.25320 0.26373 0.26944 0.27651 0.28175 0.28571 0.29038 0.29704 0.30449 0.30692 0.31895 0.32465 0.33315 0.33701 0.33917 0.35273 0.36657 0.36880 0.38291 0.40558 0.41346 0.44446 0.44957 0.45857 0.46713 0.47356 0.48645 0.49017 0.50585 0.51114 0.51675 0.52958 0.53387 0.53754 0.53912 0.55981 0.56491 0.56877 0.57686 0.59055 0.60265 0.61315 0.62425 0.62748 0.64836 0.67036 0.67538 0.72211 0.77492 0.90122 0.91655 0.93314 0.94506 0.94837 0.95550 0.96766 0.97507 0.98814 0.99441 1.00398 1.00576 1.01783 1.02405 1.03518 1.04028 1.04555 1.05224 1.06705 1.06845 1.07574 1.09064 1.09594 1.12717 1.16664 1.19160 1.21682 1.24399 1.25015 1.26086 1.27036 1.28905 1.30017 1.30397 1.31830 1.32652 1.33290 1.34075 1.34412 1.35278 1.36435 1.37890 1.38226 1.38871 1.39987 1.40831 1.42088 1.42483 1.43103 1.44157 1.45154 1.47145 1.47865 1.49015 1.50280 1.50549 1.51457 1.53884 1.54277 1.56370 1.58710 1.60014 1.60856 1.61625 1.63030 1.66483 1.67463 1.70361 1.72244 1.73348 1.73600 1.75088 1.78678 1.78952 1.79562 1.85969 1.88179 1.94775 1.97466 2.00478 2.01333 2.01665 2.05074 2.06457 2.10737 2.12752 2.13620 2.19247 2.20885 2.22827 2.24610 2.25888 2.27352 2.28549 2.30360 2.31975 2.34272 2.39833 2.40522 2.43184 2.44648 2.45901 2.51951 2.54639 2.58030 2.61369 2.65223 2.65835 2.67636 2.70231 2.73627 2.74398 2.80046 2.81943 2.84755 2.90841 3.04911 3.07916 3.09012 3.10326 3.10952 3.11597 3.12372 3.12739 3.13788 3.14265 3.15332 3.15574 3.17210 3.17990 3.21812 3.27102 3.27389 3.29701 3.30547 3.32161 3.33393 3.34448 3.36515 3.45713 3.63181 3.66714 3.67577 3.68097 3.70075 3.71618 3.72813 3.76586 3.79434 3.79877 3.80065 3.80350 3.81790 3.83577 3.85630 3.86627 3.87132 3.88035 3.88769 3.90984 3.91543 3.92530 3.95040 3.95540 3.96844 4.07047 4.23627 4.25194 4.36704 4.63471 4.64608 4.94085 4.96715 4.98146 4.99724 4.99980 5.03063 5.05491 5.11926 5.32680 5.36726 5.37317 5.39122 5.40815 5.42612 5.47181 5.53673 5.59746 5.61010 5.62855 5.64123 5.65140 5.65197 5.67605 5.75169 6.32714 6.34178 6.35057 6.39034 6.42665 6.44703 6.53352 6.60619 6.64270 14.54591 49.85630 49.86313 49.87040 49.88809 49.90292 49.92075 49.93900 49.96508 66.82790 66.83523 66.84818 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 0.884297 -0.283929 -0.440451 -0.355863 -0.886911 0.490810 0.574107 0.282018 0.324070 -0.707182 0.303898 -0.788254 0.362517 0.399492 0.447798 -0.684136 0.394199 -0.669188 0.292797 -0.533367 0.265854 0.270810 -0.602205 0.356603 0.287052 -0.571246 0.322769 0.263639 -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 0.884297 -0.283929 -0.440451 -0.355863 0.178006 -0.003792 0.022061 -0.007919 -0.052320 0.003297 0.041450 0.015163 -0.00000 9.42697484e-01 -9.25521337e-01 1.68007389e-01 8.62685753e+01 -9.66754758e-01 8.44921004e+01 9.87505402e-01 -2.08523712e+00 8.00831525e+01 -1.7666 -0.0007 -0.0006 -0.0003 2.5458 5.3196 24.2600 37.4594 48.3770 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 24.2522 37.4554 48.3770 56.4110 57.4473 68.1923 77.4890 96.8611 102.2545 113.4530 135.0580 144.3321 151.8645 172.1682 176.1065 212.3219 229.1705 236.5162 241.1429 255.8866 259.8295 281.1683 296.1920 308.0968 336.0444 339.1690 360.3304 371.8379 391.7991 422.8891 462.8381 471.8336 482.4861 500.1410 512.8198 518.7255 545.8568 579.2288 605.0802 636.6806 664.8604 705.1370 741.9438 757.4775 767.1769 799.0239 881.7676 922.1402 935.8872 1013.6130 1071.4271 1149.7797 1208.4844 1329.9830 1624.1442 1648.3013 1664.6187 1667.7962 1684.6862 1691.4321 1713.6514 1784.8441 2666.0203 2809.2036 3227.1311 3396.0807 3483.7759 3490.1041 3624.8034 3672.7060 3722.0615 3744.7793 3777.5171 3790.9038 3869.7546 3879.4079 3884.8261 3899.7867 6.5586 6.2559 4.7815 6.3505 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-0.000018005 0.000016991 -0.000036241 0.000006180 0.000011154 0.000066875 0.000002277 0.000018198 -0.000048426 0.000022751 -0.000000611 -0.000019115 -0.000009655 -0.000024288 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:-.2676,-1.0144,-1.1251;-.5984,-1.1248,-2.45;-1.4523,-.9682,-.3131;.5643,-2.0419,-.6807;.4137,.3191,-.8991;.2352,.7601,.005;1.4199,.3561,-1.0849;3.5233,-.0978,-1.4216;-1.7905,-1.1413,3.0469;-2.1078,2.8951,.5275;-2.3589,3.8173,.4335;-.0147,1.4544,1.3617;-.4232,.7955,1.953;-2.4356,2.4124,-.263;-.7159,2.1223,1.1718;2.9322,.5722,-1.0657;3.1048,.6461,-.0872;-1.1087,-.9124,2.4076;-1.4543,-1.1332,1.525;-2.8465,1.2148,-1.5086;-2.4123,1.2463,-2.3682;-2.6109,.3441,-1.154;2.8629,.7389,1.5785;2.5254,-.1465,1.8379;2.11,1.3282,1.7296;1.6327,-1.7075,1.9731;.7546,-1.5831,2.3656;1.4449,-2.0487,1.0867; 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 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:-.2676,-1.0144,-1.1251;-.5984,-1.1248,-2.45;-1.4523,-.9682,-.3131;.5643,-2.0419,-.6807;.4137,.3191,-.8991;.2352,.7601,.005;1.4199,.3561,-1.0849;3.5233,-.0978,-1.4216;-1.7905,-1.1413,3.0469;-2.1078,2.8951,.5275;-2.3589,3.8173,.4335;-.0147,1.4544,1.3617;-.4232,.7955,1.953;-2.4356,2.4124,-.263;-.7159,2.1223,1.1718;2.9322,.5722,-1.0657;3.1048,.6461,-.0872;-1.1087,-.9124,2.4076;-1.4543,-1.1332,1.525;-2.8465,1.2148,-1.5086;-2.4123,1.2463,-2.3682;-2.6109,.3441,-1.154;2.8629,.7389,1.5785;2.5254,-.1465,1.8379;2.11,1.3282,1.7296;1.6327,-1.7075,1.9731;.7546,-1.5831,2.3656;1.4449,-2.0487,1.0867; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF8 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF89 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.7559855230 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) -0.0307069263 0.000000 1.370008 0.000000 1.437055 2.306489 0.000000 1.394718 2.307219 2.314093 0.000000 1.514468 2.348254 2.341559 2.375901 0.000000 2.163006 3.205327 2.436345 2.903374 1.021627 0.000000 2.174329 2.851350 3.255681 2.577951 1.023885 1.659704 0.000000 3.911403 4.370438 5.171438 3.617171 3.180656 3.685550 2.178015 0.000000 4.443056 5.624652 3.381400 4.500166 4.750027 4.119700 5.442489 7.020929 0.000000 4.626180 5.225188 4.007625 5.742279 3.876687 3.212581 4.635825 6.668294 4.768707 0.000000 5.490774 5.986485 4.927511 6.642089 4.658403 4.032326 5.344643 7.305546 5.633901 0.960424 0.000000 3.513296 4.639160 3.277340 4.090344 2.565902 1.544439 3.041399 4.761712 3.568071 2.674462 3.455517 0.000000 3.574155 4.806679 3.050402 3.995307 3.010334 2.056590 3.580346 5.268900 2.610992 3.046034 3.897109 0.975035 0.000000 4.145705 4.546415 3.521072 5.386579 3.592380 3.152001 4.446251 6.569084 4.899052 0.982490 1.569934 3.068977 3.402220 0.000000 3.913562 4.865668 3.506953 4.734105 2.969242 2.030221 3.574063 5.442996 3.914352 1.717456 2.473377 0.986891 1.567326 2.258379 0.000000 3.572061 4.154660 4.707826 3.548053 2.536642 2.907854 1.527748 0.961843 6.492580 5.773671 6.385465 3.918486 4.518969 5.730968 4.551684 0.000000 3.899690 4.736281 4.839923 3.745873 2.829879 2.873420 1.979453 1.584037 6.081277 5.710287 6.338824 3.533287 4.078227 5.817858 4.285155 0.996311 0.000000 3.632880 4.888915 2.742898 3.689543 3.843057 3.221150 4.494501 6.064848 0.962258 4.362319 5.275429 2.809351 1.895619 4.466238 3.300157 5.531445 5.138776 0.000000 2.906103 4.066096 1.845529 3.125043 3.387521 2.957910 4.158205 5.876331 1.558579 4.201094 5.149500 2.965595 2.228459 4.090429 3.356850 5.372285 5.152729 0.973194 0.000000 3.430415 3.378475 2.852823 4.788089 3.435546 3.463313 4.372619 6.504304 5.236320 2.741263 3.283646 4.039266 4.246307 1.776107 3.542277 5.831204 6.145132 4.783489 4.081002 0.000000 3.355010 2.986473 3.169988 4.745550 3.317254 3.588504 4.138305 6.159118 5.950643 3.346036 3.802930 4.438944 4.778329 2.406672 4.022031 5.542094 6.000171 5.400682 4.662282 0.963532 0.000000 2.708841 2.808446 1.942069 3.999933 3.035490 3.101071 4.031499 6.156000 4.530707 3.096469 3.827133 3.781867 3.826708 2.258904 3.487531 5.548546 5.822325 4.064575 3.270736 0.969227 1.525624 0.000000 4.492586 5.628694 5.011368 4.256786 3.509040 3.062925 3.053202 3.183832 5.229341 5.519219 6.168911 2.973120 3.307890 5.853742 3.858407 2.650300 1.685721 4.380427 4.705927 6.508031 6.607698 6.130720 0.000000 4.163290 5.394488 4.596108 3.712354 3.488149 3.070260 3.164963 3.409198 4.591112 5.695131 6.445189 3.039955 3.097524 5.964326 4.012117 3.018732 2.161007 3.757364 4.112056 6.473756 6.634120 5.964395 0.982414 0.000000 4.392012 5.551660 4.704924 4.422225 3.287204 2.609996 3.056491 3.736447 4.800824 4.657260 5.277030 2.159972 2.598247 5.080224 2.987903 3.010129 2.180753 3.979963 4.336396 5.921651 6.103253 5.618813 0.967977 1.535879 0.000000 3.700004 4.988061 3.910322 2.880291 3.720589 3.451852 3.695237 4.205918 3.632029 6.104431 6.987572 3.617276 3.239070 6.206811 4.563448 4.014984 3.457076 2.887220 3.171700 6.381639 6.628221 5.656515 2.766561 1.803274 3.082567 0.000000 3.681402 5.022925 3.524735 3.086514 3.793812 3.366398 4.013570 4.920873 2.671461 5.623663 6.526178 3.290245 2.686054 5.748979 4.161430 4.600126 4.063161 1.980745 2.405775 5.983757 6.359463 5.237194 3.233643 2.340542 3.273737 0.969829 0.000000 2.982342 4.187703 3.394257 1.974679 3.257856 3.243878 3.240295 3.797055 3.890150 6.113507 7.021790 3.804914 3.511315 6.064779 4.698251 3.703279 3.375698 3.091391 3.071689 5.983529 6.137699 5.215001 3.165938 2.312998 3.501257 0.968174 1.526012 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:.275,1.5469,.2891;.9508,2.6574,-.1435;1.0884,.7849,1.1962;-.9443,1.8492,.895;.0375,.627,-.8903;.0567,-.3731,-.6827;-.787,.8231,-1.4648;-2.7021,1.504,-2.2475;.2724,-1.8447,3.1592;2.681,-2.2083,-.9405;3.2383,-2.6917,-1.5553;.0801,-1.8919,-.4034;.0398,-2.0089,.5638;3.0627,-1.3095,-.8318;.9843,-2.179,-.6753;-2.0673,.7831,-2.2974;-2.5052,-.0374,-1.9399;-.0571,-1.4177,2.3623;.4559,-.5999,2.2394;3.4261,.3708,-.3855;3.3212,1.0746,-1.0351;2.8174,.6128,.3288;-2.7847,-1.451,-1.0652;-2.8582,-1.1625,-.129;-1.968,-1.9703,-1.0849;-2.6215,-.4143,1.4946;-1.923,-.8633,1.9956;-2.2875,.488,1.3876; 0.6074314 0.4678104 0.4110926 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.63D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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 -936.508451979255 -936.508451979 1 9.336408055954e+02 -4.130043361836e+03 1.305168825664e+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. PT128.699S Fri May 5 11:42:23 2023 -24.67717 -24.66100 -24.65107 -19.18272 -19.17508 -19.15323 -19.15004 -19.14968 -19.14467 -19.13026 -19.12531 -6.88438 -1.22301 -1.18220 -1.17282 -1.08432 -1.06477 -1.04644 -1.04066 -1.03809 -1.02655 -1.02325 -1.00908 -0.61458 -0.60297 -0.59263 -0.57096 -0.56587 -0.56224 -0.55696 -0.54987 -0.53611 -0.53420 -0.52266 -0.51505 -0.46456 -0.45676 -0.44506 -0.44188 -0.43332 -0.42845 -0.42036 -0.41667 -0.40689 -0.40367 -0.39548 -0.38896 -0.38532 -0.37657 -0.36699 -0.35563 -0.34913 -0.34569 -0.33876 -0.32942 -0.31822 -0.02557 0.00185 0.00500 0.02430 0.04384 0.05329 0.06335 0.06657 0.08714 0.09011 0.10423 0.10715 0.11913 0.12373 0.13208 0.13565 0.13851 0.14582 0.14663 0.15192 0.15777 0.16485 0.16797 0.17995 0.18317 0.18812 0.19455 0.20493 0.20860 0.21175 0.21349 0.21779 0.22562 0.22727 0.23059 0.23854 0.24318 0.24428 0.25079 0.25320 0.26373 0.26944 0.27651 0.28175 0.28571 0.29038 0.29704 0.30449 0.30692 0.31895 0.32465 0.33315 0.33701 0.33917 0.35273 0.36657 0.36880 0.38291 0.40558 0.41346 0.44446 0.44957 0.45857 0.46713 0.47356 0.48645 0.49017 0.50585 0.51114 0.51675 0.52958 0.53387 0.53754 0.53912 0.55981 0.56491 0.56877 0.57686 0.59055 0.60265 0.61315 0.62425 0.62748 0.64836 0.67036 0.67538 0.72211 0.77492 0.90122 0.91655 0.93314 0.94506 0.94837 0.95550 0.96766 0.97507 0.98814 0.99441 1.00398 1.00576 1.01783 1.02405 1.03518 1.04028 1.04555 1.05224 1.06705 1.06845 1.07574 1.09064 1.09594 1.12717 1.16664 1.19160 1.21682 1.24399 1.25015 1.26086 1.27036 1.28905 1.30017 1.30397 1.31830 1.32652 1.33290 1.34075 1.34412 1.35278 1.36435 1.37890 1.38226 1.38871 1.39987 1.40831 1.42088 1.42483 1.43103 1.44157 1.45154 1.47145 1.47865 1.49015 1.50280 1.50549 1.51457 1.53884 1.54277 1.56370 1.58710 1.60014 1.60856 1.61625 1.63030 1.66483 1.67463 1.70361 1.72244 1.73348 1.73600 1.75088 1.78678 1.78952 1.79562 1.85969 1.88179 1.94775 1.97466 2.00478 2.01333 2.01665 2.05074 2.06457 2.10737 2.12752 2.13620 2.19247 2.20885 2.22827 2.24610 2.25888 2.27352 2.28549 2.30360 2.31975 2.34272 2.39833 2.40522 2.43184 2.44648 2.45901 2.51951 2.54639 2.58030 2.61369 2.65223 2.65835 2.67636 2.70231 2.73627 2.74398 2.80046 2.81943 2.84755 2.90841 3.04911 3.07916 3.09012 3.10326 3.10952 3.11597 3.12372 3.12739 3.13788 3.14265 3.15332 3.15574 3.17210 3.17990 3.21812 3.27102 3.27389 3.29701 3.30547 3.32161 3.33393 3.34448 3.36515 3.45713 3.63181 3.66714 3.67577 3.68097 3.70075 3.71618 3.72813 3.76586 3.79434 3.79877 3.80065 3.80350 3.81790 3.83577 3.85630 3.86627 3.87132 3.88035 3.88769 3.90984 3.91543 3.92530 3.95040 3.95540 3.96844 4.07047 4.23627 4.25194 4.36704 4.63471 4.64608 4.94085 4.96715 4.98146 4.99724 4.99979 5.03063 5.05491 5.11926 5.32680 5.36726 5.37317 5.39122 5.40815 5.42612 5.47181 5.53673 5.59745 5.61010 5.62855 5.64123 5.65140 5.65197 5.67605 5.75169 6.32714 6.34178 6.35057 6.39034 6.42665 6.44703 6.53352 6.60619 6.64270 14.54591 49.85630 49.86313 49.87040 49.88809 49.90292 49.92075 49.93900 49.96508 66.82790 66.83523 66.84818 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 0.884297 -0.283928 -0.440451 -0.355863 -0.886911 0.490810 0.574107 0.282018 0.324070 -0.707182 0.303898 -0.788254 0.362517 0.399492 0.447799 -0.684135 0.394199 -0.669188 0.292797 -0.533368 0.265854 0.270810 -0.602205 0.356603 0.287052 -0.571246 0.322769 0.263639 -0.00000 2.3961 -2.3524 0.4270 3.3849 -79.4193 -76.2560 -65.9788 -11.5753 -1.5981 -6.8657 -5.5346 -2.3713 7.9059 -11.5753 -1.5981 -6.8657 29.9085 -24.3887 44.4166 10.6127 22.3468 -37.0815 29.9275 -18.7164 -4.8984 19.3976 -1837.7632 -1080.6049 -727.9001 -157.3809 -42.7263 -73.6862 -9.7185 -3.5271 -61.2844 -406.0147 -385.5239 -239.7913 -7.7025 -31.5849 -53.8774 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF89 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.508452 RMSD=2.624e-09 Dipole=-0.9773261,0.7310169,0.5328646 Quadrupole=-1.6727108,1.6337807,0.0389301,-3.1592921,-10.0456783,-3.8978589 PG=C01[X(B1F3H16O8)] 0 -0.2675706759 -1.0144331321 -1.1250866403 0 -0.5983915707 -1.1247778266 -2.4499650332 0 -1.4523436524 -0.9682081042 -0.3131114257 0 0.5643490422 -2.0419057401 -0.6807369881 0 0.4137231813 0.3191354193 -0.899147997 0 0.2351638137 0.7600630395 0.0049650715 0 1.4199447469 0.3561074487 -1.0848659938 0 3.5233391103 -0.097843724 -1.4216304604 0 -1.790508907 -1.1413407917 3.0468791656 0 -2.1077911007 2.895060906 0.5274826561 0 -2.3589366183 3.8172917689 0.4335107449 0 -0.0146572022 1.4543775731 1.3617295047 0 -0.4231960958 0.7954556174 1.9530081406 0 -2.4356086 2.4124170752 -0.2630092321 0 -0.715897603 2.1223203623 1.1718126196 0 2.9322061027 0.572237436 -1.0656883388 0 3.1048414889 0.6460692001 -0.0872294657 0 -1.1087058554 -0.9124053942 2.407603194 0 -1.454259941 -1.1332138439 1.5250256927 0 -2.8465353401 1.2148290987 -1.5085925796 0 -2.412324173 1.2462927786 -2.3681652918 0 -2.610943346 0.3440896673 -1.1540361046 0 2.8629336204 0.7388787634 1.5784606596 0 2.5253809384 -0.1465044773 1.8378694434 0 2.1100184686 1.3281708966 1.7295665478 0 1.63267145 -1.7074580849 1.9731104987 0 0.7545523122 -1.5831149979 2.365555794 0 1.4448924715 -2.0486874696 1.0867342383 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2676,-1.0144,-1.1251;-.5984,-1.1248,-2.45;-1.4523,-.9682,-.3131;.5643,-2.0419,-.6807;.4137,.3191,-.8991;.2352,.7601,.005;1.4199,.3561,-1.0849;3.5233,-.0978,-1.4216;-1.7905,-1.1413,3.0469;-2.1078,2.8951,.5275;-2.3589,3.8173,.4335;-.0147,1.4544,1.3617;-.4232,.7955,1.953;-2.4356,2.4124,-.263;-.7159,2.1223,1.1718;2.9322,.5722,-1.0657;3.1048,.6461,-.0872;-1.1087,-.9124,2.4076;-1.4543,-1.1332,1.525;-2.8465,1.2148,-1.5086;-2.4123,1.2463,-2.3682;-2.6109,.3441,-1.154;2.8629,.7389,1.5785;2.5254,-.1465,1.8379;2.11,1.3282,1.7296;1.6327,-1.7075,1.9731;.7546,-1.5831,2.3656;1.4449,-2.0487,1.0867; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF8 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF89 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.7559855230 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) -0.0307069263 0.000000 1.370008 0.000000 1.437055 2.306489 0.000000 1.394718 2.307219 2.314093 0.000000 1.514468 2.348254 2.341559 2.375901 0.000000 2.163006 3.205327 2.436345 2.903374 1.021627 0.000000 2.174329 2.851350 3.255681 2.577951 1.023885 1.659704 0.000000 3.911403 4.370438 5.171438 3.617171 3.180656 3.685550 2.178015 0.000000 4.443056 5.624652 3.381400 4.500166 4.750027 4.119700 5.442489 7.020929 0.000000 4.626180 5.225188 4.007625 5.742279 3.876687 3.212581 4.635825 6.668294 4.768707 0.000000 5.490774 5.986485 4.927511 6.642089 4.658403 4.032326 5.344643 7.305546 5.633901 0.960424 0.000000 3.513296 4.639160 3.277340 4.090344 2.565902 1.544439 3.041399 4.761712 3.568071 2.674462 3.455517 0.000000 3.574155 4.806679 3.050402 3.995307 3.010334 2.056590 3.580346 5.268900 2.610992 3.046034 3.897109 0.975035 0.000000 4.145705 4.546415 3.521072 5.386579 3.592380 3.152001 4.446251 6.569084 4.899052 0.982490 1.569934 3.068977 3.402220 0.000000 3.913562 4.865668 3.506953 4.734105 2.969242 2.030221 3.574063 5.442996 3.914352 1.717456 2.473377 0.986891 1.567326 2.258379 0.000000 3.572061 4.154660 4.707826 3.548053 2.536642 2.907854 1.527748 0.961843 6.492580 5.773671 6.385465 3.918486 4.518969 5.730968 4.551684 0.000000 3.899690 4.736281 4.839923 3.745873 2.829879 2.873420 1.979453 1.584037 6.081277 5.710287 6.338824 3.533287 4.078227 5.817858 4.285155 0.996311 0.000000 3.632880 4.888915 2.742898 3.689543 3.843057 3.221150 4.494501 6.064848 0.962258 4.362319 5.275429 2.809351 1.895619 4.466238 3.300157 5.531445 5.138776 0.000000 2.906103 4.066096 1.845529 3.125043 3.387521 2.957910 4.158205 5.876331 1.558579 4.201094 5.149500 2.965595 2.228459 4.090429 3.356850 5.372285 5.152729 0.973194 0.000000 3.430415 3.378475 2.852823 4.788089 3.435546 3.463313 4.372619 6.504304 5.236320 2.741263 3.283646 4.039266 4.246307 1.776107 3.542277 5.831204 6.145132 4.783489 4.081002 0.000000 3.355010 2.986473 3.169988 4.745550 3.317254 3.588504 4.138305 6.159118 5.950643 3.346036 3.802930 4.438944 4.778329 2.406672 4.022031 5.542094 6.000171 5.400682 4.662282 0.963532 0.000000 2.708841 2.808446 1.942069 3.999933 3.035490 3.101071 4.031499 6.156000 4.530707 3.096469 3.827133 3.781867 3.826708 2.258904 3.487531 5.548546 5.822325 4.064575 3.270736 0.969227 1.525624 0.000000 4.492586 5.628694 5.011368 4.256786 3.509040 3.062925 3.053202 3.183832 5.229341 5.519219 6.168911 2.973120 3.307890 5.853742 3.858407 2.650300 1.685721 4.380427 4.705927 6.508031 6.607698 6.130720 0.000000 4.163290 5.394488 4.596108 3.712354 3.488149 3.070260 3.164963 3.409198 4.591112 5.695131 6.445189 3.039955 3.097524 5.964326 4.012117 3.018732 2.161007 3.757364 4.112056 6.473756 6.634120 5.964395 0.982414 0.000000 4.392012 5.551660 4.704924 4.422225 3.287204 2.609996 3.056491 3.736447 4.800824 4.657260 5.277030 2.159972 2.598247 5.080224 2.987903 3.010129 2.180753 3.979963 4.336396 5.921651 6.103253 5.618813 0.967977 1.535879 0.000000 3.700004 4.988061 3.910322 2.880291 3.720589 3.451852 3.695237 4.205918 3.632029 6.104431 6.987572 3.617276 3.239070 6.206811 4.563448 4.014984 3.457076 2.887220 3.171700 6.381639 6.628221 5.656515 2.766561 1.803274 3.082567 0.000000 3.681402 5.022925 3.524735 3.086514 3.793812 3.366398 4.013570 4.920873 2.671461 5.623663 6.526178 3.290245 2.686054 5.748979 4.161430 4.600126 4.063161 1.980745 2.405775 5.983757 6.359463 5.237194 3.233643 2.340542 3.273737 0.969829 0.000000 2.982342 4.187703 3.394257 1.974679 3.257856 3.243878 3.240295 3.797055 3.890150 6.113507 7.021790 3.804914 3.511315 6.064779 4.698251 3.703279 3.375698 3.091391 3.071689 5.983529 6.137699 5.215001 3.165938 2.312998 3.501257 0.968174 1.526012 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:.275,1.5469,.2891;.9508,2.6574,-.1435;1.0884,.7849,1.1962;-.9443,1.8492,.895;.0375,.627,-.8903;.0567,-.3731,-.6827;-.787,.8231,-1.4648;-2.7021,1.504,-2.2475;.2724,-1.8447,3.1592;2.681,-2.2083,-.9405;3.2383,-2.6917,-1.5553;.0801,-1.8919,-.4034;.0398,-2.0089,.5638;3.0627,-1.3095,-.8318;.9843,-2.179,-.6753;-2.0673,.7831,-2.2974;-2.5052,-.0374,-1.9399;-.0571,-1.4177,2.3623;.4559,-.5999,2.2394;3.4261,.3708,-.3855;3.3212,1.0746,-1.0351;2.8174,.6128,.3288;-2.7847,-1.451,-1.0652;-2.8582,-1.1625,-.129;-1.968,-1.9703,-1.0849;-2.6215,-.4143,1.4946;-1.923,-.8633,1.9956;-2.2875,.488,1.3876; 0.6074314 0.4678104 0.4110926 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.63D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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 -936.508451979255 -936.508451979 1 9.336408055954e+02 -4.130043361836e+03 1.305168825664e+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 7.2499 171.02 0.0133 0.000 55 57 0.12819 56 57 0.67745 56 59 -0.10594 -936.242023895 2 Singlet-A 7.5379 164.48 0.0352 0.000 55 57 0.66769 55 59 -0.11579 56 57 -0.12804 3 Singlet-A 7.6883 161.26 0.0157 0.000 54 57 0.65576 54 58 -0.17982 54 59 0.14258 4 Singlet-A 7.8854 157.23 0.0775 0.000 52 57 -0.13668 53 57 0.63855 53 58 -0.16877 53 59 0.11417 54 60 0.11269 5 Singlet-A 8.0162 154.67 0.0153 0.000 52 57 0.36117 52 59 -0.15789 56 58 0.28804 56 59 0.46516 6 Singlet-A 8.0520 153.98 0.0173 0.000 50 57 0.16227 51 57 -0.39209 52 57 0.40555 56 58 -0.15233 56 59 -0.29303 7 Singlet-A 8.1240 152.62 0.0370 0.000 50 57 -0.24977 50 58 -0.10955 51 57 0.45321 52 57 0.29961 52 59 -0.13745 56 58 -0.13578 56 59 -0.20650 8 Singlet-A 8.1874 151.43 0.0047 0.000 56 57 -0.10611 56 58 0.58974 56 59 -0.33782 9 Singlet-A 8.2541 150.21 0.0270 0.000 50 57 0.55696 50 58 0.15729 51 57 0.29507 55 58 -0.10622 55 59 -0.14588 10 Singlet-A 8.3326 148.79 0.0400 0.000 50 57 0.13927 51 57 0.13520 52 57 0.12683 55 58 0.31716 55 59 0.55834 11 Singlet-A 8.4109 147.41 0.0062 0.000 53 60 -0.11294 54 57 0.24467 54 58 0.57109 54 59 -0.24300 12 Singlet-A 8.4811 146.19 0.0052 0.000 55 57 -0.10898 55 58 0.59637 55 59 -0.32685 13 Singlet-A 8.5864 144.40 0.0318 0.000 51 57 -0.10462 52 59 0.15546 53 57 0.24546 53 58 0.52725 53 59 -0.15588 54 60 -0.23004 54 61 -0.10556 14 Singlet-A 8.6223 143.80 0.0167 0.000 49 57 -0.14991 52 57 0.25813 52 58 0.22579 52 59 0.47055 53 59 0.24589 55 59 -0.12361 15 Singlet-A 8.7218 142.15 0.0091 0.000 49 57 0.10694 56 60 0.64008 56 62 0.18900 16 Singlet-A 8.8149 140.65 0.0267 0.000 49 57 0.62210 54 58 -0.11745 54 59 -0.21334 56 60 -0.12156 17 Singlet-A 8.8400 140.25 0.0028 0.000 49 57 0.21714 52 59 0.10765 54 58 0.30162 54 59 0.55457 18 Singlet-A 8.9363 138.74 0.0034 0.000 51 58 0.32361 52 58 -0.32080 53 58 0.26760 53 59 0.18521 54 59 -0.16219 54 60 0.33492 19 Singlet-A 8.9717 138.19 0.0007 0.000 48 57 0.23626 51 58 -0.18608 52 58 0.43422 52 59 -0.19967 53 58 0.25514 54 60 0.27166 20 Singlet-A 8.9968 137.81 0.0098 0.000 48 57 0.43554 51 59 0.12955 52 59 -0.10048 53 59 0.34714 54 60 -0.29918 PT10579.700S Fri May 5 12:04:26 2023 -24.67717 -24.66100 -24.65107 -19.18272 -19.17508 -19.15323 -19.15004 -19.14968 -19.14467 -19.13026 -19.12531 -6.88438 -1.22301 -1.18220 -1.17282 -1.08432 -1.06477 -1.04644 -1.04066 -1.03809 -1.02655 -1.02325 -1.00908 -0.61458 -0.60297 -0.59263 -0.57096 -0.56587 -0.56224 -0.55696 -0.54987 -0.53611 -0.53420 -0.52266 -0.51505 -0.46456 -0.45676 -0.44506 -0.44188 -0.43332 -0.42845 -0.42036 -0.41667 -0.40689 -0.40367 -0.39548 -0.38896 -0.38532 -0.37657 -0.36699 -0.35563 -0.34913 -0.34569 -0.33876 -0.32942 -0.31822 -0.02557 0.00185 0.00500 0.02430 0.04384 0.05329 0.06335 0.06657 0.08714 0.09011 0.10423 0.10715 0.11913 0.12373 0.13208 0.13565 0.13851 0.14582 0.14663 0.15192 0.15777 0.16485 0.16797 0.17995 0.18317 0.18812 0.19455 0.20493 0.20860 0.21175 0.21349 0.21779 0.22562 0.22727 0.23059 0.23854 0.24318 0.24428 0.25079 0.25320 0.26373 0.26944 0.27651 0.28175 0.28571 0.29038 0.29704 0.30449 0.30692 0.31895 0.32465 0.33315 0.33701 0.33917 0.35273 0.36657 0.36880 0.38291 0.40558 0.41346 0.44446 0.44957 0.45857 0.46713 0.47356 0.48645 0.49017 0.50585 0.51114 0.51675 0.52958 0.53387 0.53754 0.53912 0.55981 0.56491 0.56877 0.57686 0.59055 0.60265 0.61315 0.62425 0.62748 0.64836 0.67036 0.67538 0.72211 0.77492 0.90122 0.91655 0.93314 0.94506 0.94837 0.95550 0.96766 0.97507 0.98814 0.99441 1.00398 1.00576 1.01783 1.02405 1.03518 1.04028 1.04555 1.05224 1.06705 1.06845 1.07574 1.09064 1.09594 1.12717 1.16664 1.19160 1.21682 1.24399 1.25015 1.26086 1.27036 1.28905 1.30017 1.30397 1.31830 1.32652 1.33290 1.34075 1.34412 1.35278 1.36435 1.37890 1.38226 1.38871 1.39987 1.40831 1.42088 1.42483 1.43103 1.44157 1.45154 1.47145 1.47865 1.49015 1.50280 1.50549 1.51457 1.53884 1.54277 1.56370 1.58710 1.60014 1.60856 1.61625 1.63030 1.66483 1.67463 1.70361 1.72244 1.73348 1.73600 1.75088 1.78678 1.78952 1.79562 1.85969 1.88179 1.94775 1.97466 2.00478 2.01333 2.01665 2.05074 2.06457 2.10737 2.12752 2.13620 2.19247 2.20885 2.22827 2.24610 2.25888 2.27352 2.28549 2.30360 2.31975 2.34272 2.39833 2.40522 2.43184 2.44648 2.45901 2.51951 2.54639 2.58030 2.61369 2.65223 2.65835 2.67636 2.70231 2.73627 2.74398 2.80046 2.81943 2.84755 2.90841 3.04911 3.07916 3.09012 3.10326 3.10952 3.11597 3.12372 3.12739 3.13788 3.14265 3.15332 3.15574 3.17210 3.17990 3.21812 3.27102 3.27389 3.29701 3.30547 3.32161 3.33393 3.34448 3.36515 3.45713 3.63181 3.66714 3.67577 3.68097 3.70075 3.71618 3.72813 3.76586 3.79434 3.79877 3.80065 3.80350 3.81790 3.83577 3.85630 3.86627 3.87132 3.88035 3.88769 3.90984 3.91543 3.92530 3.95040 3.95540 3.96844 4.07047 4.23627 4.25194 4.36704 4.63471 4.64608 4.94085 4.96715 4.98146 4.99724 4.99979 5.03063 5.05491 5.11926 5.32680 5.36726 5.37317 5.39122 5.40815 5.42612 5.47181 5.53673 5.59745 5.61010 5.62855 5.64123 5.65140 5.65197 5.67605 5.75169 6.32714 6.34178 6.35057 6.39034 6.42665 6.44703 6.53352 6.60619 6.64270 14.54591 49.85630 49.86313 49.87040 49.88809 49.90292 49.92075 49.93900 49.96508 66.82790 66.83523 66.84818 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 0.884297 -0.283928 -0.440451 -0.355863 -0.886911 0.490810 0.574107 0.282018 0.324070 -0.707182 0.303898 -0.788254 0.362517 0.399492 0.447799 -0.684135 0.394199 -0.669188 0.292797 -0.533368 0.265854 0.270810 -0.602205 0.356603 0.287052 -0.571246 0.322769 0.263639 -0.00000 2.3961 -2.3524 0.4270 3.3849 -79.4193 -76.2560 -65.9788 -11.5753 -1.5981 -6.8657 -5.5346 -2.3713 7.9059 -11.5753 -1.5981 -6.8657 29.9085 -24.3887 44.4166 10.6127 22.3468 -37.0815 29.9275 -18.7164 -4.8984 19.3976 -1837.7632 -1080.6049 -727.9001 -157.3809 -42.7263 -73.6862 -9.7185 -3.5271 -61.2844 -406.0147 -385.5239 -239.7913 -7.7025 -31.5849 -53.8774 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF89 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.508452 RMSD=2.624e-09 PG=C01 [X(B1F3H16O8)] 0 -0.2675706759 -1.0144331321 -1.1250866403 0 -0.5983915707 -1.1247778266 -2.4499650332 0 -1.4523436524 -0.9682081042 -0.3131114257 0 0.5643490422 -2.0419057401 -0.6807369881 0 0.4137231813 0.3191354193 -0.899147997 0 0.2351638137 0.7600630395 0.0049650715 0 1.4199447469 0.3561074487 -1.0848659938 0 3.5233391103 -0.097843724 -1.4216304604 0 -1.790508907 -1.1413407917 3.0468791656 0 -2.1077911007 2.895060906 0.5274826561 0 -2.3589366183 3.8172917689 0.4335107449 0 -0.0146572022 1.4543775731 1.3617295047 0 -0.4231960958 0.7954556174 1.9530081406 0 -2.4356086 2.4124170752 -0.2630092321 0 -0.715897603 2.1223203623 1.1718126196 0 2.9322061027 0.572237436 -1.0656883388 0 3.1048414889 0.6460692001 -0.0872294657 0 -1.1087058554 -0.9124053942 2.407603194 0 -1.454259941 -1.1332138439 1.5250256927 0 -2.8465353401 1.2148290987 -1.5085925796 0 -2.412324173 1.2462927786 -2.3681652918 0 -2.610943346 0.3440896673 -1.1540361046 0 2.8629336204 0.7388787634 1.5784606596 0 2.5253809384 -0.1465044773 1.8378694434 0 2.1100184686 1.3281708966 1.7295665478 0 1.63267145 -1.7074580849 1.9731104987 0 0.7545523122 -1.5831149979 2.365555794 0 1.4448924715 -2.0486874696 1.0867342383 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2676,-1.0144,-1.1251;-.5984,-1.1248,-2.45;-1.4523,-.9682,-.3131;.5643,-2.0419,-.6807;.4137,.3191,-.8991;.2352,.7601,.005;1.4199,.3561,-1.0849;3.5233,-.0978,-1.4216;-1.7905,-1.1413,3.0469;-2.1078,2.8951,.5275;-2.3589,3.8173,.4335;-.0147,1.4544,1.3617;-.4232,.7955,1.953;-2.4356,2.4124,-.263;-.7159,2.1223,1.1718;2.9322,.5722,-1.0657;3.1048,.6461,-.0872;-1.1087,-.9124,2.4076;-1.4543,-1.1332,1.525;-2.8465,1.2148,-1.5086;-2.4123,1.2463,-2.3682;-2.6109,.3441,-1.154;2.8629,.7389,1.5785;2.5254,-.1465,1.8379;2.11,1.3282,1.7296;1.6327,-1.7075,1.9731;.7546,-1.5831,2.3656;1.4449,-2.0487,1.0867; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF8 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF89 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 954.7559855230 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) -0.0307069263 0.000000 1.370008 0.000000 1.437055 2.306489 0.000000 1.394718 2.307219 2.314093 0.000000 1.514468 2.348254 2.341559 2.375901 0.000000 2.163006 3.205327 2.436345 2.903374 1.021627 0.000000 2.174329 2.851350 3.255681 2.577951 1.023885 1.659704 0.000000 3.911403 4.370438 5.171438 3.617171 3.180656 3.685550 2.178015 0.000000 4.443056 5.624652 3.381400 4.500166 4.750027 4.119700 5.442489 7.020929 0.000000 4.626180 5.225188 4.007625 5.742279 3.876687 3.212581 4.635825 6.668294 4.768707 0.000000 5.490774 5.986485 4.927511 6.642089 4.658403 4.032326 5.344643 7.305546 5.633901 0.960424 0.000000 3.513296 4.639160 3.277340 4.090344 2.565902 1.544439 3.041399 4.761712 3.568071 2.674462 3.455517 0.000000 3.574155 4.806679 3.050402 3.995307 3.010334 2.056590 3.580346 5.268900 2.610992 3.046034 3.897109 0.975035 0.000000 4.145705 4.546415 3.521072 5.386579 3.592380 3.152001 4.446251 6.569084 4.899052 0.982490 1.569934 3.068977 3.402220 0.000000 3.913562 4.865668 3.506953 4.734105 2.969242 2.030221 3.574063 5.442996 3.914352 1.717456 2.473377 0.986891 1.567326 2.258379 0.000000 3.572061 4.154660 4.707826 3.548053 2.536642 2.907854 1.527748 0.961843 6.492580 5.773671 6.385465 3.918486 4.518969 5.730968 4.551684 0.000000 3.899690 4.736281 4.839923 3.745873 2.829879 2.873420 1.979453 1.584037 6.081277 5.710287 6.338824 3.533287 4.078227 5.817858 4.285155 0.996311 0.000000 3.632880 4.888915 2.742898 3.689543 3.843057 3.221150 4.494501 6.064848 0.962258 4.362319 5.275429 2.809351 1.895619 4.466238 3.300157 5.531445 5.138776 0.000000 2.906103 4.066096 1.845529 3.125043 3.387521 2.957910 4.158205 5.876331 1.558579 4.201094 5.149500 2.965595 2.228459 4.090429 3.356850 5.372285 5.152729 0.973194 0.000000 3.430415 3.378475 2.852823 4.788089 3.435546 3.463313 4.372619 6.504304 5.236320 2.741263 3.283646 4.039266 4.246307 1.776107 3.542277 5.831204 6.145132 4.783489 4.081002 0.000000 3.355010 2.986473 3.169988 4.745550 3.317254 3.588504 4.138305 6.159118 5.950643 3.346036 3.802930 4.438944 4.778329 2.406672 4.022031 5.542094 6.000171 5.400682 4.662282 0.963532 0.000000 2.708841 2.808446 1.942069 3.999933 3.035490 3.101071 4.031499 6.156000 4.530707 3.096469 3.827133 3.781867 3.826708 2.258904 3.487531 5.548546 5.822325 4.064575 3.270736 0.969227 1.525624 0.000000 4.492586 5.628694 5.011368 4.256786 3.509040 3.062925 3.053202 3.183832 5.229341 5.519219 6.168911 2.973120 3.307890 5.853742 3.858407 2.650300 1.685721 4.380427 4.705927 6.508031 6.607698 6.130720 0.000000 4.163290 5.394488 4.596108 3.712354 3.488149 3.070260 3.164963 3.409198 4.591112 5.695131 6.445189 3.039955 3.097524 5.964326 4.012117 3.018732 2.161007 3.757364 4.112056 6.473756 6.634120 5.964395 0.982414 0.000000 4.392012 5.551660 4.704924 4.422225 3.287204 2.609996 3.056491 3.736447 4.800824 4.657260 5.277030 2.159972 2.598247 5.080224 2.987903 3.010129 2.180753 3.979963 4.336396 5.921651 6.103253 5.618813 0.967977 1.535879 0.000000 3.700004 4.988061 3.910322 2.880291 3.720589 3.451852 3.695237 4.205918 3.632029 6.104431 6.987572 3.617276 3.239070 6.206811 4.563448 4.014984 3.457076 2.887220 3.171700 6.381639 6.628221 5.656515 2.766561 1.803274 3.082567 0.000000 3.681402 5.022925 3.524735 3.086514 3.793812 3.366398 4.013570 4.920873 2.671461 5.623663 6.526178 3.290245 2.686054 5.748979 4.161430 4.600126 4.063161 1.980745 2.405775 5.983757 6.359463 5.237194 3.233643 2.340542 3.273737 0.969829 0.000000 2.982342 4.187703 3.394257 1.974679 3.257856 3.243878 3.240295 3.797055 3.890150 6.113507 7.021790 3.804914 3.511315 6.064779 4.698251 3.703279 3.375698 3.091391 3.071689 5.983529 6.137699 5.215001 3.165938 2.312998 3.501257 0.968174 1.526012 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:.275,1.5469,.2891;.9508,2.6574,-.1435;1.0884,.7849,1.1962;-.9443,1.8492,.895;.0375,.627,-.8903;.0567,-.3731,-.6827;-.787,.8231,-1.4648;-2.7021,1.504,-2.2475;.2724,-1.8447,3.1592;2.681,-2.2083,-.9405;3.2383,-2.6917,-1.5553;.0801,-1.8919,-.4034;.0398,-2.0089,.5638;3.0627,-1.3095,-.8318;.9843,-2.179,-.6753;-2.0673,.7831,-2.2974;-2.5052,-.0374,-1.9399;-.0571,-1.4177,2.3623;.4559,-.5999,2.2394;3.4261,.3708,-.3855;3.3212,1.0746,-1.0351;2.8174,.6128,.3288;-2.7847,-1.451,-1.0652;-2.8582,-1.1625,-.129;-1.968,-1.9703,-1.0849;-2.6215,-.4143,1.4946;-1.923,-.8633,1.9956;-2.2875,.488,1.3876; 0.6074314 0.4678104 0.4110926 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= 3.73D-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 -936.515019065864 -936.555859595303 -0.040840529439 -936.556072421962 -0.000212826659 -936.556369209628 -0.000296787666 -936.556387617440 -0.000018407812 -936.556388791046 -0.000001173606 -936.556388859483 -0.000000068437 -936.556388871621 -0.000000012138 -936.556388871864 -0.000000000243 -936.556388871908 -0.000000000044 -936.556388872 10 9.335032234351e+02 -4.130304235179e+03 1.305519344276e+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. PT4450.800S Fri May 5 12:13:43 2023 -24.67297 -24.65712 -24.64782 -19.17840 -19.17254 -19.15116 -19.14866 -19.14852 -19.14338 -19.12909 -19.12505 -6.87200 -1.21720 -1.17709 -1.16783 -1.07967 -1.06124 -1.04377 -1.03802 -1.03534 -1.02401 -1.02072 -1.00708 -0.60919 -0.59821 -0.58888 -0.56806 -0.56283 -0.55955 -0.55391 -0.54639 -0.53344 -0.53185 -0.51798 -0.51060 -0.46272 -0.45405 -0.44341 -0.43922 -0.43078 -0.42674 -0.41863 -0.41510 -0.40528 -0.40159 -0.39424 -0.38734 -0.38345 -0.37495 -0.36525 -0.35416 -0.34813 -0.34489 -0.33826 -0.32897 -0.31832 -0.02499 0.00162 0.00500 0.02382 0.04345 0.05257 0.06253 0.06576 0.08579 0.08987 0.10328 0.10624 0.11804 0.12345 0.13054 0.13422 0.13600 0.14277 0.14522 0.15116 0.15572 0.16340 0.16711 0.17786 0.18028 0.18274 0.19082 0.20190 0.20555 0.20678 0.20969 0.21444 0.22233 0.22575 0.22888 0.23402 0.23655 0.24101 0.24524 0.24916 0.26027 0.26341 0.26970 0.27404 0.28010 0.28394 0.28907 0.29361 0.29776 0.30307 0.31351 0.32046 0.32519 0.32846 0.34307 0.35714 0.36007 0.36538 0.38784 0.40122 0.41786 0.42150 0.42837 0.43521 0.44113 0.45101 0.46232 0.46516 0.47299 0.47939 0.48489 0.49968 0.50609 0.50986 0.51852 0.52447 0.52965 0.54136 0.54755 0.55448 0.55658 0.56813 0.58120 0.58380 0.59350 0.59675 0.60873 0.61927 0.62780 0.64167 0.64832 0.66419 0.67080 0.67355 0.67912 0.69449 0.69712 0.71497 0.72740 0.73572 0.74204 0.74599 0.76824 0.78106 0.78494 0.78864 0.79609 0.80709 0.81714 0.83057 0.83457 0.84230 0.84812 0.85754 0.86897 0.88214 0.88551 0.89647 0.89985 0.91507 0.92600 0.93050 0.93928 0.95032 0.95581 0.95956 0.96541 0.97420 0.98109 0.98374 0.99653 1.00301 1.00731 1.01582 1.02777 1.03580 1.03996 1.04485 1.06251 1.07091 1.07539 1.07829 1.08982 1.09371 1.10033 1.10233 1.11446 1.12408 1.13029 1.14073 1.14759 1.15386 1.16724 1.17257 1.17946 1.19544 1.20085 1.20870 1.21505 1.22247 1.23141 1.23662 1.25137 1.25621 1.26443 1.27593 1.27791 1.29082 1.29725 1.30212 1.30911 1.32018 1.33108 1.33528 1.35394 1.36306 1.36540 1.38142 1.38324 1.38726 1.39176 1.40223 1.41212 1.41344 1.44317 1.44847 1.45276 1.45809 1.46694 1.48182 1.49233 1.50486 1.50780 1.52143 1.52702 1.53002 1.53436 1.55475 1.56639 1.57842 1.59188 1.60201 1.60841 1.62865 1.63177 1.65316 1.66415 1.67012 1.68359 1.70349 1.71086 1.72145 1.72718 1.74466 1.76316 1.78251 1.79836 1.80862 1.81598 1.85376 1.87101 1.89329 1.91227 1.93159 1.94927 1.96638 2.00777 2.00846 2.04524 2.07197 2.09442 2.11517 2.13902 2.14255 2.16247 2.17235 2.19809 2.20021 2.21102 2.24078 2.29574 2.31283 2.33570 2.37771 2.39584 2.51433 2.56514 2.58992 2.63308 2.66455 2.67474 2.69005 2.70470 2.72651 2.74931 2.76858 2.77369 2.78559 2.80767 2.82488 2.84070 2.84557 2.88228 2.91694 2.97224 3.00831 3.03517 3.05460 3.09959 3.13148 3.14496 3.17048 3.17661 3.18332 3.19793 3.21083 3.22191 3.24566 3.25995 3.28460 3.30428 3.32803 3.33560 3.34879 3.34970 3.36322 3.37116 3.37967 3.39478 3.41076 3.41705 3.42529 3.43147 3.43788 3.44877 3.45554 3.46146 3.47095 3.47804 3.49447 3.50817 3.51974 3.53848 3.54737 3.57613 3.58623 3.60542 3.60955 3.64414 3.68280 3.74514 3.77595 3.80450 3.81047 3.81920 3.86120 3.88953 3.93601 3.97328 3.99836 4.01386 4.02201 4.05755 4.06148 4.10556 4.11984 4.14311 4.15339 4.16882 4.18697 4.20046 4.22235 4.24843 4.26259 4.28636 4.30572 4.32618 4.33519 4.34200 4.34986 4.36621 4.38571 4.41697 4.59653 4.61544 4.61723 4.62334 4.64900 4.65993 4.66974 4.68973 4.69475 4.70498 4.70763 4.71357 4.72469 4.73163 4.74608 4.77604 4.79783 4.80368 4.80581 4.81873 4.82734 4.83852 4.84442 4.86919 4.88237 4.90499 4.93942 4.95240 4.99338 5.01200 5.04049 5.05084 5.06056 5.06516 5.08106 5.08634 5.09586 5.11206 5.12257 5.13068 5.15018 5.16669 5.17008 5.17752 5.19181 5.19658 5.20610 5.24189 5.24634 5.25613 5.26389 5.26850 5.27823 5.28708 5.28999 5.30779 5.32528 5.33183 5.34986 5.36343 5.38055 5.39307 5.39566 5.41044 5.42330 5.42765 5.43698 5.44768 5.45617 5.46171 5.46626 5.47384 5.48395 5.51559 5.52831 5.53637 5.56101 5.58216 5.58655 5.59969 5.60549 5.61028 5.63120 5.64246 5.65877 5.66279 5.69281 5.71944 5.72730 5.74392 5.75127 5.75778 5.77730 5.79161 5.79467 5.81985 5.84103 5.89840 5.95531 6.08382 6.45314 6.48423 6.51155 6.53348 6.57090 6.60192 6.63753 6.64616 6.64766 6.65728 6.66919 6.71725 6.73931 6.76132 6.78175 6.82903 6.86946 6.88314 6.91490 6.92262 6.93171 6.95113 6.96678 6.97412 6.98914 6.99835 7.00868 7.01120 7.02721 7.04571 7.05898 7.05987 7.08264 7.09918 7.12749 7.13650 7.16436 7.24156 7.33262 7.35727 7.43976 7.46316 7.48259 7.64583 8.01544 8.04230 14.32258 14.33194 14.36081 14.36958 14.37861 14.38223 14.38547 14.38704 14.39614 14.40674 14.41079 14.41719 14.42248 14.42794 14.43895 14.44310 14.45218 14.45405 14.46412 14.47012 14.47951 14.49437 14.50167 14.58356 14.64271 14.65321 14.66561 14.66759 14.67639 14.68632 14.69783 14.77619 14.94432 15.01378 15.03899 15.04342 15.06113 15.07956 15.08249 15.09914 16.02068 19.33583 19.35274 19.36025 19.36537 19.38492 19.39611 19.40046 19.41416 19.44128 19.48115 19.50978 19.57077 19.59239 19.62475 19.62988 49.98683 49.99346 50.00820 50.02264 50.03091 50.05950 50.06311 50.11501 66.98505 67.05662 67.08969 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 1.090508 -0.398955 -0.391285 -0.430208 -1.009388 0.586647 0.643579 0.229406 0.285041 -0.665043 0.241811 -0.785603 0.321389 0.421230 0.439399 -0.734425 0.459382 -0.615672 0.325651 -0.546804 0.249031 0.288658 -0.640039 0.379119 0.257603 -0.562332 0.286941 0.274359 -0.00000 2.2259 -2.4164 0.3248 3.3014 -78.1484 -75.6103 -65.5694 -11.0779 -1.3877 -6.7676 -5.0390 -2.5009 7.5399 -11.0779 -1.3877 -6.7676 27.9401 -24.3390 41.9685 9.9405 20.8266 -35.8004 28.1921 -18.2154 -4.7527 18.6819 -1810.0460 -1074.7017 -725.0908 -148.7183 -41.6324 -73.5972 -8.8655 -1.5018 -61.4074 -404.5500 -383.7328 -238.7336 -7.1883 -30.2527 -51.1400 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF89 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5563889 RMSD=2.952e-09 Dipole=-0.9012992,0.7534165,0.5541503 Quadrupole=-1.3602803,1.3357798,0.0245005,-3.0574377,-9.6366044,-3.8267753 PG=C01 [X(B1F3H16O8)] 0 -0.2675706759 -1.0144331321 -1.1250866403 0 -0.5983915707 -1.1247778266 -2.4499650332 0 -1.4523436524 -0.9682081042 -0.3131114257 0 0.5643490422 -2.0419057401 -0.6807369881 0 0.4137231813 0.3191354193 -0.899147997 0 0.2351638137 0.7600630395 0.0049650715 0 1.4199447469 0.3561074487 -1.0848659938 0 3.5233391103 -0.097843724 -1.4216304604 0 -1.790508907 -1.1413407917 3.0468791656 0 -2.1077911007 2.895060906 0.5274826561 0 -2.3589366183 3.8172917689 0.4335107449 0 -0.0146572022 1.4543775731 1.3617295047 0 -0.4231960958 0.7954556174 1.9530081406 0 -2.4356086 2.4124170752 -0.2630092321 0 -0.715897603 2.1223203623 1.1718126196 0 2.9322061027 0.572237436 -1.0656883388 0 3.1048414889 0.6460692001 -0.0872294657 0 -1.1087058554 -0.9124053942 2.407603194 0 -1.454259941 -1.1332138439 1.5250256927 0 -2.8465353401 1.2148290987 -1.5085925796 0 -2.412324173 1.2462927786 -2.3681652918 0 -2.610943346 0.3440896673 -1.1540361046 0 2.8629336204 0.7388787634 1.5784606596 0 2.5253809384 -0.1465044773 1.8378694434 0 2.1100184686 1.3281708966 1.7295665478 0 1.63267145 -1.7074580849 1.9731104987 0 0.7545523122 -1.5831149979 2.365555794 0 1.4448924715 -2.0486874696 1.0867342383