Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF10 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0766,-.6236,-.5005;-.8992,.1451,.2897;.7321,.2167,-1.3181;.7482,-1.4504,.2446;-.9353,-1.4454,-1.4087;-2.0969,-1.5158,-1.299;1.8756,1.0316,-.6797;4.1883,-.7967,1.2743;.6733,3.5212,1.2528;-4.2677,-1.4298,1.855;2.5861,1.4535,-.1179;2.199,2.2477,.3905;-3.299,-1.5985,-1.1601;-3.795,-1.0716,-1.7964;2.9486,.726,.5249;-3.5764,-1.326,-.2284;1.6242,3.4221,1.154;1.9893,4.2999,1.0114;3.3284,-.3855,1.4029;2.6651,-1.0849,1.3611;-3.8714,-.8322,1.2151;-3.1063,-.4307,1.6374;-.5251,-2.2392,-1.7689; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141293/Gau-23727.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141293/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #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 basicity/ CONF10 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 (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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3755 1.4243 1.3853 1.4958 1.5425 1.1689 0.9634 1.2129 0.9992 0.9618 0.9611 0.961 1.0194 1.0363 1.5141 0.9636 1.0096 1.4664 1.5539 0.9614 0.9648 0.9617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 109.8519 112.3726 108.216 108.8308 107.5524 109.9022 119.6759 123.1338 115.8037 114.1157 109.8347 107.5234 111.7436 113.4015 111.0716 108.6854 120.4903 107.2612 119.2934 118.3946 107.3965 110.2103 119.9481 107.1706 112.9249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 11 11 13 5 3 11 11 13 6 7 12 15 16 6 7 12 15 16 13 11 17 19 21 13 11 17 19 21 22 9 2 1 1 22 9 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.0706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.9174 179.9057 173.7608 174.5755 180.9527 168.6265 179.6336 180.009 178.5882 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 71.6107 -51.8036 -170.8226 -9.1251 -158.1679 -127.749 83.2082 113.9206 -35.1222 -77.15 41.4603 103.2155 -19.5925 -107.9299 129.2621 17.0041 -119.6298 -102.1393 121.2268 107.9469 -15.0679 -133.2271 103.7582 -116.8669 10.2624 119.2751 -113.5956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 659.2669279275 23 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= 298 RedAO= T EigKep= 2.22D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 52 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00046 0.00114 0.00171 0.00191 0.00240 0.00361 0.00840 0.01031 0.01326 0.01559 0.01894 0.02055 0.02555 0.02643 0.02699 0.02861 0.03235 0.03430 0.03914 0.04343 0.04645 0.05350 0.06432 0.06547 0.08267 0.09137 0.10464 0.10692 0.11114 0.11445 0.11720 0.13114 0.13665 0.14036 0.14358 0.15231 0.15352 0.15729 0.16158 0.16490 0.17626 0.20833 0.24559 0.26902 0.28304 0.39803 0.40454 0.42932 0.45394 0.45684 0.46946 0.47968 0.54208 0.54760 0.54837 0.55098 0.55187 0.55216 0.55308 0.55957 0.74527 1.20201 -2.01091161e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61337 2.68324 2.64741 2.84844 3.05952 2.12916 1.82315 2.42713 1.87476 1.82115 1.82085 1.81947 1.91106 1.96322 2.93262 1.82204 1.89345 2.77708 3.03959 1.82161 1.83618 1.82712 1.91751 1.96530 1.91157 1.91454 1.87959 1.87294 2.21852 2.08247 1.99095 1.97762 1.95821 1.88284 1.98033 2.04270 1.93650 1.90768 2.23100 1.88213 2.17002 2.17029 1.89599 1.91090 2.23441 1.88603 1.91489 3.10149 3.23192 3.19871 2.97142 2.91587 3.17081 2.86410 3.16488 3.16290 3.12838 1.76889 -0.40039 -2.43340 0.38828 -2.02744 -1.69639 2.17108 2.52676 0.11103 -2.08063 0.05805 1.89740 -0.30863 -1.98730 2.08985 1.20963 -1.95097 -0.95753 2.16505 2.44578 0.18409 -1.70216 2.31933 -2.32049 -0.01561 1.73856 -2.23974 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 -0.00006 -0.00005 0.00005 0.00000 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00008 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00003 0.00002 -0.00004 0.00005 0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00015 0.00001 0.00006 0.00003 -0.00001 0.00001 0.00004 -0.00002 -0.00001 -0.00000 -0.00001 -0.00028 -0.00024 -0.00027 -0.00033 -0.00039 -0.00033 -0.00039 -0.00033 -0.00039 -0.00004 0.00002 -0.00012 -0.00013 -0.00006 -0.00007 -0.00014 0.00046 -0.00022 0.00038 0.00009 0.00012 0.00016 0.00019 0.00005 0.00022 0.00006 0.00023 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00004 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00004 -0.00000 -0.00003 0.00009 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00006 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00005 -0.00001 0.00005 -0.00001 0.00006 -0.00000 -0.00003 -0.00007 0.00004 0.00004 0.00013 0.00013 -0.00024 0.00009 -0.00020 0.00012 -0.00003 0.00005 -0.00005 0.00003 -0.00018 -0.00005 -0.00017 -0.00004 0.00001 0.00001 0.00002 -0.00006 -0.00004 0.00003 -0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00003 0.00002 -0.00004 0.00007 0.00005 -0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00000 -0.00005 0.00005 0.00000 0.00015 0.00002 0.00005 0.00006 -0.00002 -0.00002 0.00002 -0.00003 -0.00007 -0.00000 -0.00002 -0.00027 -0.00025 -0.00027 -0.00027 -0.00040 -0.00027 -0.00040 -0.00027 -0.00039 -0.00006 -0.00005 -0.00007 -0.00008 0.00007 0.00007 -0.00038 0.00055 -0.00043 0.00050 0.00006 0.00017 0.00011 0.00022 -0.00013 0.00017 -0.00011 0.00019 2.61338 2.68325 2.64743 2.84838 3.05948 2.12919 1.82315 2.42707 1.87476 1.82115 1.82085 1.81947 1.91105 1.96324 2.93262 1.82204 1.89345 2.77704 3.03954 1.82161 1.83618 1.82711 1.91749 1.96530 1.91156 1.91452 1.87962 1.87295 2.21847 2.08254 1.99101 1.97759 1.95824 1.88285 1.98032 2.04269 1.93648 1.90769 2.23101 1.88212 2.17002 2.17024 1.89600 1.91084 2.23446 1.88603 1.91505 3.10151 3.23198 3.19877 2.97141 2.91585 3.17083 2.86406 3.16481 3.16289 3.12836 1.76861 -0.40064 -2.43367 0.38801 -2.02784 -1.69666 2.17068 2.52649 0.11064 -2.08069 0.05800 1.89732 -0.30872 -1.98723 2.08992 1.20925 -1.95042 -0.95796 2.16555 2.44585 0.18426 -1.70204 2.31955 -2.32063 -0.01544 1.73845 -2.23956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.001337 0.000428 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.504142e-09 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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3829 1.4199 1.4009 1.5073 1.619 1.1267 0.9648 1.2844 0.9921 0.9637 0.9636 0.9628 1.0113 1.0389 1.5519 0.9642 1.002 1.4696 1.6085 0.964 0.9717 0.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 109.865 112.6033 109.525 109.6952 107.6926 107.3114 127.1116 119.3165 114.0732 113.309 112.197 107.8786 113.4645 117.0381 110.953 109.3022 127.827 107.8381 124.3327 124.3485 108.6324 109.4863 128.0221 108.0613 109.7154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 3 11 11 13 5 3 11 11 6 7 12 15 16 6 7 12 15 13 11 17 19 21 13 11 17 19 22 9 2 1 1 22 9 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.7024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.1756 183.2726 170.25 167.0671 181.674 164.1007 181.3345 181.2207 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 101.3499 -22.9407 -139.4237 22.2471 -116.1636 -97.1959 124.3934 144.7724 6.3618 -119.2111 3.3259 108.7128 -17.6834 -113.864 119.7398 69.3066 -111.7825 -54.8625 124.0485 140.1331 10.5475 -97.5265 132.888 -132.9545 -0.8944 99.6119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0193846537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0766,-.6236,-.5005;-.8991,.1451,.2897;.7321,.2167,-1.3181;.7482,-1.4504,.2446;-.9353,-1.4454,-1.4087;-2.0969,-1.5158,-1.299;1.8756,1.0316,-.6797;4.1883,-.7967,1.2743;.6733,3.5212,1.2528;-4.2677,-1.4298,1.855;2.5861,1.4535,-.1179;2.199,2.2477,.3905;-3.299,-1.5985,-1.1601;-3.795,-1.0716,-1.7964;2.9486,.726,.5249;-3.5764,-1.326,-.2284;1.6242,3.4221,1.154;1.9893,4.2999,1.0114;3.3284,-.3855,1.4029;2.6651,-1.0849,1.361;-3.8714,-.8322,1.2151;-3.1063,-.4307,1.6374;-.5251,-2.2392,-1.7689; 0.000000 1.375466 0.000000 1.424266 2.291500 0.000000 1.385308 2.293800 2.285019 0.000000 1.495798 2.327147 2.356039 2.359506 0.000000 2.348456 2.591802 3.317405 3.237546 1.168933 0.000000 2.565764 3.070026 1.542485 2.878494 3.816827 4.759622 0.000000 4.622768 5.266786 4.437719 3.649964 5.819852 6.829625 3.536907 0.000000 4.562435 3.846827 4.187186 5.073342 5.859890 6.289481 3.373169 5.567742 0.000000 4.874787 4.034569 6.146318 5.268162 4.664430 3.829830 7.086894 8.499586 7.020598 0.000000 3.398678 3.745020 2.531325 3.455706 4.740262 5.669464 0.999233 3.093334 3.132573 7.692917 0.000000 3.770473 3.745565 3.032465 3.975138 5.167150 5.955923 1.651896 3.742578 2.166338 7.581997 1.019351 0.000000 3.430666 3.301797 4.423781 4.286634 2.381710 1.212926 5.824564 7.913926 6.914747 3.171411 6.710911 6.886649 0.000000 3.963078 3.770670 4.731013 4.994936 2.909966 1.824293 6.150277 8.557919 7.096265 3.699252 7.064823 7.192166 0.963573 0.000000 3.467713 3.898478 2.927297 3.107579 4.851635 5.814631 1.641922 2.101676 3.676957 7.648023 1.036282 1.701648 6.875756 7.354978 0.000000 3.579899 3.098450 4.704266 4.352156 2.895271 1.836011 5.957060 7.926498 6.614373 2.197597 6.761260 6.819774 1.009566 1.603436 6.881432 0.000000 4.690163 4.225245 4.145049 5.033409 6.067181 6.651831 3.023257 4.938306 0.961137 7.664641 2.533429 1.514091 7.402715 7.633175 3.068977 7.176487 0.000000 5.549311 5.111381 4.866168 5.932490 6.886119 7.473808 3.681666 5.557022 1.548047 8.525926 3.119882 2.154345 8.214238 8.378199 3.732305 8.010328 0.961399 0.000000 3.908143 4.403713 3.808806 3.022067 5.216011 6.165357 2.907916 0.961829 4.725896 7.680864 2.499126 3.038775 7.208528 7.838871 1.466443 7.156914 4.178946 4.888745 0.000000 3.345941 3.919781 3.550843 2.248254 4.556754 5.471620 3.044281 1.552670 5.019447 6.958966 2.938864 3.502178 6.495471 7.190421 2.014638 6.445219 4.630205 5.438317 0.964774 0.000000 4.169821 3.262830 5.358127 4.760813 3.985127 3.152306 6.331906 8.060082 6.293528 0.961046 6.978657 6.856798 2.560596 3.021957 7.029779 1.553947 6.950168 7.792845 7.216112 6.543074 0.000000 3.713081 2.649448 4.887476 4.223417 3.875779 3.289219 5.685732 7.312863 5.481924 1.547343 6.247849 6.072479 3.037631 3.560333 6.264046 2.122255 6.120114 6.981145 6.439141 5.814973 0.961736 0.000000 2.102415 3.172205 2.795591 2.509455 0.963416 1.792996 4.200956 5.792940 6.614327 5.272096 5.103095 5.675887 2.911337 3.472231 5.110821 3.537979 6.724062 7.537405 5.324017 4.615847 4.699148 4.640725 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3854,-.6165,-.2608;-.663,.6766,.1169;.5731,-.6176,-1.3142;.102,-1.3791,.788;-1.6422,-1.2279,-.7939;-2.688,-.712,-.713;2.0391,-.2438,-1.0132;3.5975,-2.0381,1.6062;2.3434,3.0396,-.3026;-4.1004,1.5386,2.0452;2.9383,-.0173,-.6411;3.0158,.9911,-.5134;-3.7706,-.1764,-.602;-4.0793,.2352,-1.4167;3.0425,-.5269,.2551;-3.7575,.5209,.1279;3.1301,2.4876,-.3138;3.8133,2.974,-.7839;3.0313,-1.2652,1.5222;2.1326,-1.5409,1.7393;-3.5865,1.5976,1.2353;-2.6687,1.7301,1.4904;-1.6765,-2.1907,-.7854; 1.1705368 0.4181425 0.3761508 -24.78729 -24.77501 -24.77450 -19.32878 -19.30635 -19.30506 -19.30059 -19.29634 -19.29085 -6.99742 -1.34197 -1.29834 -1.29272 -1.23605 -1.21365 -1.19681 -1.18838 -1.18430 -1.17258 -0.74993 -0.74172 -0.73324 -0.72172 -0.71914 -0.71669 -0.70976 -0.70106 -0.66939 -0.64473 -0.63530 -0.60203 -0.59015 -0.56732 -0.55839 -0.55445 -0.55153 -0.53752 -0.53108 -0.52700 -0.51832 -0.50426 -0.50210 -0.50077 -0.49262 -0.48672 -0.48455 -0.13805 -0.12497 -0.11255 -0.09969 -0.07743 -0.06086 -0.05462 -0.03532 -0.02649 -0.02073 -0.01272 -0.00642 0.00049 0.00595 0.01208 0.02243 0.02738 0.03704 0.04806 0.04928 0.05191 0.06537 0.06853 0.07256 0.07463 0.07764 0.08439 0.08754 0.09451 0.10150 0.11643 0.12065 0.12877 0.13831 0.14357 0.14749 0.14895 0.16188 0.16358 0.17647 0.18157 0.18647 0.19373 0.20195 0.21659 0.22250 0.23325 0.23601 0.24982 0.25309 0.27788 0.30023 0.30539 0.31901 0.33521 0.34091 0.35983 0.36059 0.36631 0.37336 0.38337 0.39182 0.40508 0.41586 0.42473 0.43393 0.44924 0.46592 0.46931 0.47828 0.48858 0.51306 0.52557 0.62695 0.75219 0.76562 0.77982 0.78906 0.80224 0.81278 0.82151 0.83052 0.83648 0.84891 0.85816 0.87069 0.88181 0.88981 0.89656 0.90560 0.92415 0.93743 0.96529 1.04051 1.06207 1.07767 1.10146 1.10470 1.11200 1.12244 1.14247 1.15078 1.16257 1.17862 1.19421 1.20730 1.23009 1.24846 1.25759 1.25983 1.26509 1.28299 1.29210 1.30322 1.31901 1.33160 1.33647 1.34207 1.35268 1.37637 1.38807 1.41430 1.43405 1.43736 1.45923 1.46890 1.47634 1.51632 1.55860 1.56861 1.58223 1.62059 1.64368 1.71606 1.73966 1.74482 1.79548 1.82576 1.82624 1.84415 1.84690 1.87776 1.88374 1.92271 1.92814 1.95586 1.97010 1.98211 2.00844 2.08104 2.09461 2.10813 2.14375 2.16795 2.18877 2.23251 2.26118 2.31408 2.32219 2.35739 2.39297 2.42312 2.44768 2.47125 2.50370 2.57423 2.58268 2.59831 2.64897 2.71258 2.94739 2.96278 2.98849 2.99601 3.00603 3.02272 3.03082 3.06660 3.10180 3.12211 3.13145 3.13577 3.13829 3.15422 3.17133 3.20942 3.34481 3.44104 3.48211 3.52238 3.53765 3.55732 3.64048 3.64792 3.65214 3.66953 3.68209 3.68821 3.69110 3.70071 3.70578 3.71475 3.73194 3.73853 3.74417 3.77531 3.79122 3.86363 3.93056 3.97551 4.12168 4.13732 4.26443 4.51841 4.52892 4.78115 4.79865 4.80212 4.84558 4.87743 4.92181 5.11972 5.15459 5.21846 5.22336 5.35921 5.46091 5.46743 5.47663 5.55840 5.60958 5.68563 5.84395 6.15585 6.18920 6.24209 6.27597 6.31532 6.32804 6.40717 6.45196 6.49116 14.42262 49.68932 49.70357 49.72280 49.74589 49.75300 49.77243 66.69820 66.70136 66.71522 1-A. 0.4780 2.1077 0.8218 2.3122 1.6330 -30.2937 -48.4824 2.0189 -2.2204 -3.9499 27.3474 -4.5793 -22.7681 2.0189 -2.2204 -3.9499 -6.1744 25.8669 17.7363 61.5700 38.8620 7.1555 -32.2798 7.5817 -1.3093 -50.7814 -1443.6760 -380.1387 -306.1165 -49.0093 -54.1757 147.3947 -50.2626 -37.3083 2.5762 -218.9285 -255.6046 -115.3446 -73.8006 -22.7257 -63.8588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2504,-.8424,-.2019;-1.1453,-.7137,.8446;.0814,.4399,-.7134;.9184,-1.5196,.1694;-.8896,-1.6293,-1.3174;-2.0132,-1.6802,-1.3832;1.428,1.2898,-.4209;4.0439,-.6746,1.2643;1.8733,4.1337,1.887;-4.5637,-1.3624,1.6413;2.3187,1.6111,-.125;2.2643,2.4999,.3545;-3.2952,-1.7565,-1.3982;-3.755,-1.2721,-2.0936;2.7558,.86,.4443;-3.6797,-1.503,-.5083;2.2442,3.897,1.0298;2.6244,4.6936,.6424;3.15,-.3158,1.2328;2.5293,-1.0435,1.0619;-3.9563,-.9931,.9919;-3.1162,-.8133,1.4355;-.4578,-2.472,-1.5021; 0.000000 1.382936 0.000000 1.419907 2.294158 0.000000 1.400947 2.316129 2.306423 0.000000 1.507332 2.361768 2.364124 2.343380 0.000000 2.281363 2.578792 3.054620 3.321235 1.126704 0.000000 2.722410 3.498232 1.619026 2.915625 3.833531 4.646369 0.000000 4.540866 5.206364 4.566710 3.417865 5.649440 6.686496 3.679864 0.000000 5.799641 5.804889 4.859779 5.985177 7.149406 7.720140 3.689505 5.312144 0.000000 4.719311 3.569407 5.510912 5.678444 4.724887 3.969082 6.869306 8.643281 8.467766 0.000000 3.553400 4.283104 2.593019 3.442277 4.713339 5.584056 0.992079 3.182883 3.257264 7.702581 0.000000 4.219567 4.710990 3.185786 4.242895 5.458250 6.228155 1.662823 3.751210 2.273948 7.949549 1.011287 0.000000 3.396657 3.277081 4.085893 4.502012 2.410371 1.284382 5.704711 7.881780 8.497077 3.317051 6.669215 7.217835 0.000000 4.005665 3.969292 4.422000 5.198406 2.990124 1.924885 6.018738 8.512121 8.760500 3.822567 7.005659 7.513586 0.964184 0.000000 3.514789 4.225666 2.944392 3.019032 4.752841 5.704059 1.642054 2.164839 3.684717 7.742592 1.038889 1.714252 6.845166 7.306058 0.000000 3.505692 2.979271 4.238236 4.647792 2.907809 1.890498 5.822003 7.967587 8.267137 2.328540 6.769473 7.217947 1.001968 1.603830 6.921509 0.000000 5.495658 5.725556 4.434839 5.642492 6.772692 7.419736 3.093212 4.918668 0.963553 8.624537 2.562045 1.551875 8.278969 8.512660 3.134910 8.161950 0.000000 6.294856 6.594789 5.138005 6.460517 7.494511 8.138520 3.761353 5.587383 1.557785 9.452106 3.191200 2.241637 8.989395 9.152731 3.840914 8.914219 0.963956 0.000000 3.728111 4.331206 3.711484 2.749566 4.954504 5.946742 2.877105 0.963710 4.675071 7.795122 2.499515 3.079568 7.109063 7.723933 1.469570 7.147427 4.313873 5.071376 0.000000 3.060163 3.695808 3.368165 1.902161 4.206307 5.197896 2.975890 1.572010 5.283483 7.123748 2.915550 3.623042 6.362814 7.035787 2.014057 6.420905 4.948877 5.753251 0.971663 0.000000 3.896342 2.828671 4.611397 4.971614 3.891387 3.144683 6.016528 8.011225 7.814728 0.962820 6.885198 7.162670 2.594689 3.104685 6.984783 1.608482 7.896870 8.704410 7.142631 6.486199 0.000000 3.300664 2.059943 4.051300 4.287191 3.633472 3.148469 5.340317 7.163527 7.040772 1.561758 6.152371 6.410624 2.991833 3.615668 6.185752 2.138066 7.147409 7.994373 6.289238 5.662534 0.966868 0.000000 2.095044 3.011875 3.064648 2.365360 0.964772 1.749425 4.344726 5.581163 7.781780 5.288751 5.126206 5.964643 2.928130 3.558292 5.021827 3.508182 7.367194 8.089814 5.014509 4.187783 4.543941 4.295108 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5809,-.5403,-.091;-1.0926,.2598,.9143;.2897,.2194,-.9162;.0975,-1.6609,.4056;-1.7076,-1.0449,-.9559;-2.6829,-.4811,-.9758;1.9084,.2262,-.883;3.3271,-2.4803,1.1673;4.1478,2.7401,.6262;-4.1604,1.7676,1.9421;2.8686,.0549,-.7017;3.3682,.9,-.4587;-3.7957,.159,-.9358;-4.0357,.67,-1.7174;2.929,-.6849,.0252;-3.8406,.7493,-.1274;4.1954,2.1772,-.1544;4.8705,2.5399,-.7392;2.7648,-1.7035,1.0717;1.8359,-1.9865,1.1057;-3.5628,1.6073,1.2044;-2.6957,1.3776,1.5655;-1.8207,-2.0028,-.9356; 1.2502334 0.3831754 0.3449939 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 2.41D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 1.88077415e-01 8.29218109e-01 3.23303644e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.002921140 -0.003156147 -0.004166056 -0.006480298 0.003294277 0.003959075 0.001965573 0.002384059 -0.003588475 0.006909060 -0.003432114 0.004201928 0.000412811 -0.001302161 -0.001126260 0.002216712 0.000761646 0.000434006 0.001288110 0.000985318 0.000060740 0.003056399 -0.001379524 0.000903302 -0.003366710 0.000436306 0.001155642 -0.002192688 -0.001365384 0.002667724 0.000024021 0.000277506 0.000629502 0.001010235 -0.001709495 -0.001149744 -0.002612533 0.000014655 0.000642534 -0.001481513 0.000301649 -0.001460047 -0.000542945 0.001579981 -0.001074744 -0.000056641 -0.000223176 -0.001383592 0.000867812 -0.001140839 -0.000373508 0.001459433 0.003447836 0.000285487 -0.000025506 0.001450317 -0.000217142 -0.003851066 -0.003313277 -0.000291079 -0.000216395 -0.000469424 -0.001921443 0.003285246 0.002451061 0.001586332 0.001252022 0.000106929 0.000225819 0.006909060 0.002241502 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902174470469 -783.902174664333 -0.000000193864 -783.902174662869 0.000000001464 -783.902174667869 -0.000000004999 -783.902174667903 -0.000000000035 -783.902174668 5 7.815400342718e+02 -3.155007476238e+03 9.355521398047e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT16050.600S Wed Jun 28 10:30:14 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 B F F F O H H H H H O H O H H H O H O H O H H 1.049014 -0.426996 -0.426855 -0.408743 -0.783970 0.597056 0.377881 0.317325 0.313343 0.313299 -0.632257 0.536179 -0.631626 0.313924 0.494112 0.476412 -0.601476 0.327068 -0.574572 0.332294 -0.585330 0.314603 0.309316 1.00000 -24.79166 -24.78851 -24.77850 -19.34070 -19.30959 -19.30439 -19.29658 -19.29131 -19.26819 -7.00959 -1.34618 -1.30431 -1.29917 -1.24473 -1.20970 -1.19219 -1.18384 -1.17787 -1.15416 -0.76038 -0.74924 -0.73766 -0.72922 -0.71476 -0.70834 -0.70642 -0.68545 -0.66789 -0.64985 -0.64026 -0.59958 -0.58667 -0.56749 -0.56149 -0.55470 -0.55061 -0.54120 -0.53698 -0.53075 -0.51917 -0.51154 -0.49723 -0.49642 -0.49170 -0.48968 -0.46233 -0.13435 -0.12157 -0.10657 -0.09113 -0.07355 -0.06525 -0.04779 -0.03275 -0.02902 -0.02466 -0.00705 -0.00362 0.00787 0.00997 0.01667 0.02607 0.03188 0.03690 0.03948 0.05095 0.05652 0.05832 0.06566 0.06682 0.07619 0.08171 0.08507 0.08804 0.09580 0.10350 0.10914 0.12646 0.13044 0.13540 0.13998 0.14390 0.14999 0.15168 0.16541 0.17444 0.17556 0.19112 0.19680 0.20245 0.20908 0.21608 0.22833 0.23452 0.25255 0.26244 0.27862 0.30905 0.32026 0.34254 0.34648 0.35129 0.36087 0.36908 0.37302 0.38276 0.38695 0.39167 0.40538 0.41062 0.41893 0.43141 0.43605 0.44619 0.47359 0.48652 0.51193 0.51709 0.52517 0.63900 0.74785 0.75656 0.78151 0.79181 0.80529 0.81668 0.82230 0.82962 0.84796 0.86756 0.87401 0.87865 0.88547 0.89484 0.90582 0.91306 0.92965 0.94672 0.96104 1.02107 1.05939 1.07382 1.09212 1.10935 1.12150 1.13719 1.15426 1.17188 1.18289 1.20550 1.21098 1.22219 1.23589 1.24111 1.24818 1.26716 1.27075 1.28091 1.28670 1.29986 1.30105 1.31202 1.32623 1.33272 1.33834 1.34905 1.36434 1.37792 1.40230 1.42165 1.44359 1.46613 1.48608 1.50694 1.52770 1.59820 1.61797 1.63142 1.65950 1.72403 1.74898 1.76371 1.81184 1.82917 1.84051 1.86406 1.86984 1.88560 1.89317 1.90407 1.92069 1.94221 1.94990 2.03557 2.05805 2.08060 2.10545 2.12475 2.15401 2.16784 2.18505 2.19446 2.25722 2.29657 2.32634 2.36274 2.38964 2.42966 2.45729 2.50046 2.51714 2.54611 2.58298 2.58956 2.61810 2.68580 2.88965 2.95930 2.97048 2.98504 2.99826 3.02178 3.03412 3.03723 3.08265 3.11335 3.13363 3.14271 3.15298 3.16761 3.18881 3.20042 3.31552 3.47758 3.51131 3.52611 3.55675 3.57530 3.62887 3.63842 3.65283 3.66953 3.67758 3.67982 3.68870 3.69463 3.70710 3.71260 3.72726 3.74123 3.74711 3.76363 3.78261 3.83860 3.88661 3.95879 4.10257 4.11537 4.23616 4.51720 4.53711 4.76724 4.79824 4.81834 4.84111 4.87793 4.89207 5.12897 5.14471 5.20329 5.21855 5.34813 5.46125 5.47836 5.50036 5.54149 5.58436 5.66226 5.77495 6.15823 6.19206 6.20731 6.26547 6.29128 6.34058 6.41901 6.47494 6.52428 14.40779 49.68057 49.71933 49.72179 49.74294 49.75366 49.77582 66.68472 66.69702 66.70428 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 B F F F O H H H H H O H O H H H O H O H O H H 1.031744 -0.377992 -0.390089 -0.468377 -0.802351 0.602937 0.395972 0.326847 0.324463 0.318653 -0.614013 0.558067 -0.657515 0.316697 0.482379 0.456066 -0.635909 0.329314 -0.596402 0.339228 -0.611686 0.326440 0.345525 1.00000 1.38101856e+00 6.39062588e-01 9.98617377e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5102 1.6243 0.2538 3.8761 17.2033 -32.2667 -49.0832 6.7261 1.7947 1.1043 38.5855 -10.8845 -27.7010 6.7261 1.7947 1.1043 93.4257 -0.3656 7.4388 73.5277 102.9976 3.7154 -31.4215 15.0093 13.3199 -25.7821 -1234.2539 -426.0831 -270.3263 190.0684 -79.6511 123.9479 -3.5559 -24.5065 13.2679 -83.1659 -283.5459 -102.5006 -20.3820 29.6493 -40.4657 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9021747 7.134E-9 3.022E-6 12.900523,4.9249598,-17.8254828,17.8264273,6.2515427,8.5256751 C01 [X(B1F3H13O6)] 0.7986678 1.2216221 0.4419896 -0.000001876 -0.000001897 -0.000004010 -0.000000242 0.000002049 0.000000166 0.000001341 0.000001533 0.000002150 0.000004240 0.000000117 -0.000000846 0.000000600 0.000003386 0.000007483 0.000008549 -0.000003481 0.000000451 0.000000065 -0.000001079 -0.000000816 0.000000306 -0.000000450 0.000000112 -0.000000244 0.000003682 0.000001052 -0.000000120 0.000000696 0.000001005 -0.000004361 0.000001920 -0.000007949 0.000001998 0.000002195 0.000002496 -0.000004883 0.000001557 -0.000001214 0.000000280 -0.000000604 -0.000000638 0.000001761 -0.000004534 0.000007766 -0.000000492 -0.000000260 0.000000914 0.000000967 -0.000009101 -0.000000425 -0.000000540 0.000002698 0.000000361 0.000000504 0.000003034 -0.000001840 -0.000002811 0.000000156 -0.000001326 0.000001501 -0.000002009 -0.000003991 -0.000000903 0.000000469 0.000002661 -0.000005642 -0.000000078 -0.000003561 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2504,-.8424,-.2019;-1.1453,-.7137,.8446;.0814,.4399,-.7134;.9184,-1.5196,.1694;-.8896,-1.6293,-1.3174;-2.0132,-1.6802,-1.3832;1.428,1.2898,-.4209;4.0439,-.6746,1.2643;1.8733,4.1337,1.887;-4.5637,-1.3624,1.6413;2.3187,1.6111,-.125;2.2643,2.4999,.3545;-3.2952,-1.7565,-1.3982;-3.755,-1.2721,-2.0936;2.7558,.86,.4443;-3.6797,-1.503,-.5083;2.2442,3.897,1.0298;2.6244,4.6936,.6424;3.15,-.3158,1.2328;2.5293,-1.0435,1.0619;-3.9563,-.9931,.9919;-3.1162,-.8133,1.4355;-.4578,-2.472,-1.5021; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF10 gas EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2504,-.8424,-.2019;-1.1453,-.7137,.8446;.0814,.4399,-.7134;.9184,-1.5196,.1694;-.8896,-1.6293,-1.3174;-2.0132,-1.6802,-1.3832;1.428,1.2898,-.4209;4.0439,-.6746,1.2643;1.8733,4.1337,1.887;-4.5637,-1.3624,1.6413;2.3187,1.6111,-.125;2.2643,2.4999,.3545;-3.2952,-1.7565,-1.3982;-3.755,-1.2721,-2.0936;2.7558,.86,.4443;-3.6797,-1.503,-.5083;2.2442,3.897,1.0298;2.6244,4.6936,.6424;3.15,-.3158,1.2328;2.5293,-1.0435,1.0619;-3.9563,-.9931,.9919;-3.1162,-.8133,1.4355;-.4578,-2.472,-1.5021; Optimization basicity/ CONF10 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/gas/CONF10/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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3829 1.4199 1.4009 1.5073 1.619 1.1267 0.9648 1.2844 0.9921 0.9637 0.9636 0.9628 1.0113 1.0389 1.5519 0.9642 1.002 1.4696 1.6085 0.964 0.9717 0.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 109.865 112.6033 109.525 109.6952 107.6926 107.3114 127.1116 119.3165 114.0732 113.309 112.197 107.8786 113.4645 117.0381 110.953 109.3022 127.827 107.8381 124.3327 124.3485 108.6324 109.4863 128.0221 108.0613 109.7154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 11 11 13 5 3 11 11 13 6 7 12 15 16 6 7 12 15 16 13 11 17 19 21 13 11 17 19 21 22 9 2 1 1 22 9 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.7024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.1756 183.2726 170.25 167.0671 181.674 164.1007 181.3345 181.2207 179.243 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 101.3499 -22.9407 -139.4237 22.2471 -116.1636 -97.1959 124.3934 144.7724 6.3618 -119.2111 3.3259 108.7128 -17.6834 -113.864 119.7398 69.3066 -111.7825 -54.8625 124.0485 140.1331 10.5475 -97.5265 132.888 -132.9545 -0.8944 99.6119 -128.3279 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00035 0.00058 0.00100 0.00110 0.00153 0.00258 0.00400 0.00525 0.00707 0.00786 0.01009 0.01086 0.01136 0.01531 0.01848 0.02043 0.02082 0.02225 0.02284 0.02516 0.02893 0.03037 0.03128 0.03604 0.03734 0.03859 0.04279 0.04413 0.04880 0.05674 0.05929 0.07635 0.07921 0.08352 0.08447 0.08979 0.09282 0.10057 0.10310 0.10414 0.13469 0.16553 0.17461 0.24966 0.26289 0.27933 0.29453 0.34448 0.39558 0.40208 0.41395 0.42436 0.49962 0.51978 0.52989 0.53257 0.53364 0.53539 0.53781 0.53897 0.58438 0.82104 Angle between quadratic step and forces= 83.32 degrees. 1 2 3 0.00163387 0.00000103 0.00000000 0.00000059 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61337 2.68324 2.64741 2.84844 3.05952 2.12916 1.82315 2.42713 1.87476 1.82115 1.82085 1.81947 1.91106 1.96322 2.93262 1.82204 1.89345 2.77708 3.03959 1.82161 1.83618 1.82712 1.91751 1.96530 1.91157 1.91454 1.87959 1.87294 2.21852 2.08247 1.99095 1.97762 1.95821 1.88284 1.98033 2.04270 1.93650 1.90768 2.23100 1.88213 2.17002 2.17029 1.89599 1.91090 2.23441 1.88603 1.91489 3.10149 3.23192 3.19871 2.97142 2.91587 3.17081 2.86410 3.16488 3.16290 3.12838 1.76889 -0.40039 -2.43340 0.38828 -2.02744 -1.69639 2.17108 2.52676 0.11103 -2.08063 0.05805 1.89740 -0.30863 -1.98730 2.08985 1.20963 -1.95097 -0.95753 2.16505 2.44578 0.18409 -1.70216 2.31933 -2.32049 -0.01561 1.73856 -2.23974 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00004 -0.00003 -0.00000 -0.00012 -0.00001 0.00016 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00006 -0.00002 -0.00000 -0.00002 -0.00014 0.00005 0.00001 0.00001 -0.00001 0.00002 0.00006 -0.00010 -0.00010 0.00010 0.00002 0.00001 0.00020 0.00015 -0.00002 0.00002 -0.00004 -0.00005 0.00000 -0.00000 -0.00002 0.00010 -0.00003 -0.00006 -0.00001 0.00001 -0.00008 0.00022 0.00001 0.00024 0.00013 0.00006 0.00013 -0.00007 0.00004 0.00003 -0.00009 -0.00020 -0.00009 -0.00010 -0.00055 -0.00057 -0.00060 -0.00171 -0.00213 -0.00174 -0.00216 -0.00169 -0.00211 -0.00014 -0.00025 0.00044 0.00043 0.00095 0.00094 -0.00136 0.00066 -0.00131 0.00072 0.00039 0.00050 0.00036 0.00048 -0.00034 0.00032 -0.00032 0.00034 -0.00003 0.00001 0.00004 -0.00003 -0.00000 -0.00012 -0.00001 0.00016 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00006 -0.00002 -0.00000 -0.00002 -0.00014 0.00005 0.00001 0.00001 -0.00001 0.00002 0.00006 -0.00010 -0.00010 0.00010 0.00002 0.00001 0.00020 0.00015 -0.00002 0.00002 -0.00004 -0.00005 0.00000 -0.00000 -0.00002 0.00010 -0.00003 -0.00006 -0.00001 0.00001 -0.00008 0.00022 0.00001 0.00024 0.00013 0.00006 0.00013 -0.00007 0.00004 0.00003 -0.00009 -0.00020 -0.00009 -0.00010 -0.00055 -0.00057 -0.00060 -0.00171 -0.00213 -0.00174 -0.00216 -0.00169 -0.00211 -0.00014 -0.00025 0.00044 0.00043 0.00095 0.00094 -0.00136 0.00066 -0.00131 0.00072 0.00039 0.00050 0.00036 0.00048 -0.00034 0.00032 -0.00032 0.00034 2.61334 2.68324 2.64745 2.84842 3.05951 2.12904 1.82315 2.42729 1.87476 1.82115 1.82086 1.81946 1.91106 1.96327 2.93260 1.82204 1.89342 2.77694 3.03964 1.82162 1.83619 1.82710 1.91752 1.96535 1.91147 1.91445 1.87969 1.87296 2.21853 2.08267 1.99110 1.97759 1.95822 1.88280 1.98027 2.04270 1.93649 1.90767 2.23110 1.88210 2.16996 2.17028 1.89600 1.91082 2.23463 1.88603 1.91513 3.10162 3.23198 3.19884 2.97135 2.91591 3.17083 2.86400 3.16468 3.16281 3.12828 1.76834 -0.40096 -2.43400 0.38658 -2.02957 -1.69813 2.16892 2.52507 0.10892 -2.08077 0.05779 1.89784 -0.30820 -1.98635 2.09080 1.20826 -1.95031 -0.95884 2.16577 2.44617 0.18459 -1.70180 2.31981 -2.32083 -0.01529 1.73823 -2.23941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.004714 0.001634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.566806e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 654.0324778634 23 23 23 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) -0.0193503694 0.000000 1.382936 0.000000 1.419907 2.294158 0.000000 1.400947 2.316129 2.306423 0.000000 1.507332 2.361768 2.364124 2.343380 0.000000 2.281363 2.578792 3.054620 3.321235 1.126704 0.000000 2.722410 3.498232 1.619026 2.915625 3.833531 4.646369 0.000000 4.540866 5.206364 4.566710 3.417865 5.649440 6.686496 3.679864 0.000000 5.799641 5.804889 4.859779 5.985177 7.149406 7.720140 3.689505 5.312144 0.000000 4.719311 3.569407 5.510912 5.678444 4.724887 3.969082 6.869306 8.643281 8.467766 0.000000 3.553400 4.283104 2.593019 3.442277 4.713339 5.584056 0.992079 3.182883 3.257264 7.702581 0.000000 4.219567 4.710990 3.185786 4.242895 5.458250 6.228155 1.662823 3.751210 2.273948 7.949549 1.011287 0.000000 3.396657 3.277081 4.085893 4.502012 2.410371 1.284382 5.704711 7.881780 8.497077 3.317051 6.669215 7.217835 0.000000 4.005665 3.969292 4.422000 5.198406 2.990124 1.924885 6.018738 8.512121 8.760500 3.822567 7.005659 7.513586 0.964184 0.000000 3.514789 4.225666 2.944392 3.019032 4.752841 5.704059 1.642054 2.164839 3.684717 7.742592 1.038889 1.714252 6.845166 7.306058 0.000000 3.505692 2.979271 4.238236 4.647792 2.907809 1.890498 5.822003 7.967587 8.267137 2.328540 6.769473 7.217947 1.001968 1.603830 6.921509 0.000000 5.495658 5.725556 4.434839 5.642492 6.772692 7.419736 3.093212 4.918668 0.963553 8.624537 2.562045 1.551875 8.278969 8.512660 3.134910 8.161950 0.000000 6.294856 6.594789 5.138005 6.460517 7.494511 8.138520 3.761353 5.587383 1.557785 9.452106 3.191200 2.241637 8.989395 9.152731 3.840914 8.914219 0.963956 0.000000 3.728111 4.331206 3.711484 2.749566 4.954504 5.946742 2.877105 0.963710 4.675071 7.795122 2.499515 3.079568 7.109063 7.723933 1.469570 7.147427 4.313873 5.071376 0.000000 3.060163 3.695808 3.368165 1.902161 4.206307 5.197896 2.975890 1.572010 5.283483 7.123748 2.915550 3.623042 6.362814 7.035787 2.014057 6.420905 4.948877 5.753251 0.971663 0.000000 3.896342 2.828671 4.611397 4.971614 3.891387 3.144683 6.016528 8.011225 7.814728 0.962820 6.885198 7.162670 2.594689 3.104685 6.984783 1.608482 7.896870 8.704410 7.142631 6.486199 0.000000 3.300664 2.059943 4.051300 4.287191 3.633472 3.148469 5.340317 7.163527 7.040772 1.561758 6.152371 6.410624 2.991833 3.615668 6.185752 2.138066 7.147409 7.994373 6.289238 5.662534 0.966868 0.000000 2.095044 3.011875 3.064648 2.365360 0.964772 1.749425 4.344726 5.581163 7.781780 5.288751 5.126206 5.964643 2.928130 3.558292 5.021827 3.508182 7.367194 8.089814 5.014509 4.187783 4.543941 4.295108 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5809,-.5403,-.091;-1.0926,.2598,.9143;.2897,.2194,-.9162;.0975,-1.6609,.4056;-1.7076,-1.0449,-.9559;-2.6829,-.4811,-.9758;1.9084,.2262,-.883;3.3271,-2.4803,1.1673;4.1478,2.7401,.6262;-4.1604,1.7676,1.9421;2.8686,.0549,-.7017;3.3682,.9,-.4587;-3.7957,.159,-.9358;-4.0357,.67,-1.7174;2.929,-.6849,.0252;-3.8406,.7493,-.1274;4.1954,2.1772,-.1544;4.8705,2.5399,-.7392;2.7648,-1.7035,1.0717;1.8359,-1.9865,1.1057;-3.5628,1.6073,1.2044;-2.6957,1.3776,1.5655;-1.8207,-2.0028,-.9356; 1.2502334 0.3831754 0.3449939 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= 298 RedAO= T EigKep= 2.41D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902174667913 -783.902174668 1 7.815400416099e+02 -3.155007474416e+03 9.355521306446e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.74D+01 1.34D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.82D+00 2.29D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.83D-02 1.43D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.30D-05 9.32D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.64D-08 3.19D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.33D-11 9.54D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.69D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.114 -1.745 62.624 0.965 0.213 57.246 75.233 -2.115 73.572 0.052 -0.158 69.767 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2782.100S Wed Jun 28 10:36:17 2023 -24.79166 -24.78851 -24.77851 -19.34070 -19.30959 -19.30439 -19.29658 -19.29131 -19.26819 -7.00959 -1.34618 -1.30431 -1.29917 -1.24473 -1.20970 -1.19219 -1.18384 -1.17787 -1.15416 -0.76038 -0.74924 -0.73766 -0.72922 -0.71476 -0.70834 -0.70642 -0.68545 -0.66789 -0.64985 -0.64026 -0.59958 -0.58667 -0.56749 -0.56149 -0.55470 -0.55062 -0.54120 -0.53698 -0.53075 -0.51917 -0.51154 -0.49723 -0.49642 -0.49170 -0.48968 -0.46233 -0.13435 -0.12157 -0.10657 -0.09113 -0.07355 -0.06525 -0.04779 -0.03275 -0.02902 -0.02466 -0.00705 -0.00362 0.00787 0.00997 0.01667 0.02607 0.03188 0.03690 0.03948 0.05095 0.05652 0.05832 0.06566 0.06682 0.07619 0.08171 0.08507 0.08804 0.09580 0.10350 0.10914 0.12646 0.13044 0.13540 0.13998 0.14390 0.14999 0.15168 0.16541 0.17444 0.17556 0.19112 0.19680 0.20245 0.20908 0.21608 0.22833 0.23452 0.25255 0.26244 0.27862 0.30905 0.32026 0.34254 0.34648 0.35129 0.36087 0.36908 0.37302 0.38276 0.38695 0.39167 0.40538 0.41062 0.41893 0.43141 0.43605 0.44619 0.47359 0.48652 0.51193 0.51709 0.52517 0.63900 0.74785 0.75656 0.78151 0.79181 0.80529 0.81668 0.82230 0.82962 0.84796 0.86756 0.87401 0.87865 0.88547 0.89484 0.90582 0.91306 0.92965 0.94672 0.96104 1.02107 1.05939 1.07382 1.09212 1.10935 1.12150 1.13719 1.15426 1.17188 1.18289 1.20550 1.21098 1.22219 1.23589 1.24111 1.24818 1.26716 1.27075 1.28091 1.28670 1.29986 1.30105 1.31202 1.32623 1.33272 1.33834 1.34905 1.36434 1.37792 1.40230 1.42165 1.44359 1.46613 1.48608 1.50694 1.52770 1.59820 1.61797 1.63142 1.65950 1.72403 1.74898 1.76371 1.81184 1.82917 1.84051 1.86406 1.86984 1.88560 1.89317 1.90407 1.92069 1.94221 1.94990 2.03557 2.05805 2.08060 2.10545 2.12475 2.15401 2.16784 2.18505 2.19446 2.25722 2.29657 2.32634 2.36274 2.38964 2.42966 2.45729 2.50046 2.51713 2.54611 2.58298 2.58956 2.61810 2.68580 2.88965 2.95930 2.97048 2.98504 2.99826 3.02178 3.03412 3.03723 3.08265 3.11335 3.13363 3.14271 3.15298 3.16761 3.18881 3.20042 3.31552 3.47758 3.51131 3.52611 3.55675 3.57530 3.62887 3.63842 3.65283 3.66953 3.67758 3.67982 3.68870 3.69463 3.70710 3.71260 3.72726 3.74123 3.74711 3.76363 3.78261 3.83860 3.88661 3.95879 4.10257 4.11537 4.23616 4.51720 4.53711 4.76724 4.79824 4.81834 4.84111 4.87793 4.89207 5.12897 5.14471 5.20329 5.21855 5.34813 5.46125 5.47836 5.50036 5.54149 5.58436 5.66226 5.77495 6.15823 6.19207 6.20731 6.26547 6.29128 6.34058 6.41901 6.47494 6.52428 14.40779 49.68057 49.71933 49.72179 49.74294 49.75366 49.77582 66.68472 66.69702 66.70428 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 B F F F O H H H H H O H O H H H O H O H O H H 1.031744 -0.377992 -0.390088 -0.468376 -0.802351 0.602937 0.395972 0.326847 0.324463 0.318653 -0.614013 0.558067 -0.657516 0.316698 0.482379 0.456067 -0.635910 0.329314 -0.596403 0.339228 -0.611686 0.326441 0.345525 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.031744 -0.377992 -0.390088 -0.468376 0.146112 0.822405 0.115248 0.017867 0.069672 0.033408 1.00000 1.38101995e+00 6.39061450e-01 9.98617228e-02 7.01143928e+01 -1.74507076e+00 6.26242911e+01 9.65464190e-01 2.13462581e-01 5.72464899e+01 -1.1691 -0.0013 -0.0004 0.0010 0.3883 3.2837 9.1867 15.6579 24.8443 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1731 15.6553 24.8436 41.2220 51.6531 64.1324 77.6054 96.4896 103.6841 118.8523 147.5463 172.5568 197.2566 214.8431 240.5404 250.9279 297.3560 308.6846 324.6539 342.3731 349.0932 364.8779 375.8412 405.7770 436.4393 441.1442 458.6148 496.8592 509.5666 529.5367 560.3330 605.5010 669.4062 743.2669 803.3299 872.5215 946.8131 957.8706 986.4833 1067.1539 1155.4804 1242.0246 1393.5175 1509.9334 1605.8616 1615.4342 1618.6019 1636.3749 1673.6478 1762.8214 1791.6662 2528.5973 2987.0372 3135.8975 3351.4774 3708.9785 3778.6184 3810.1140 3837.7343 3850.5055 3870.7279 3895.0351 3905.2773 6.4264 6.5898 6.4420 5.3083 6.4031 6.5206 5.0536 6.0585 1.0298 6.1762 3.9918 1.1848 3.4409 1.3686 1.4540 1.3200 2.5855 4.0504 3.4941 1.2950 3.0686 2.0082 1.4656 1.3695 1.3508 4.3790 1.2083 6.0168 5.6863 2.2491 1.3018 1.2389 1.0371 10.1212 1.0916 1.9178 2.4782 1.1842 1.1399 5.4336 2.8090 1.0886 1.1988 1.1502 1.0979 1.0805 1.0883 1.0937 1.0387 1.0658 1.0492 1.1030 1.0741 1.0681 1.0629 1.0529 1.0470 1.0440 1.0660 1.0666 1.0758 1.0814 1.0848 0.0003 0.0010 0.0023 0.0053 0.0101 0.0158 0.0179 0.0332 0.0065 0.0514 0.0512 0.0208 0.0789 0.0372 0.0496 0.0490 0.1347 0.2274 0.2170 0.0894 0.2203 0.1575 0.1220 0.1329 0.1516 0.5021 0.1497 0.8752 0.8699 0.3716 0.2408 0.2676 0.2738 3.2944 0.4151 0.8602 1.3089 0.6402 0.6536 3.6458 2.2097 0.9895 1.3715 1.5450 1.6681 1.6614 1.6800 1.7256 1.7143 1.9514 1.9844 4.1551 5.6462 6.1885 7.0344 8.5339 8.8075 8.9294 9.2503 9.3171 9.4969 9.6659 9.7481 1.8797 5.1365 2.5634 0.5602 5.6024 3.8749 1.9224 6.2124 17.3428 1.8394 7.2694 260.4592 75.5672 53.5615 235.8146 68.9969 62.8743 64.4241 26.4469 126.8570 23.0418 107.9200 38.3756 83.1947 191.7397 112.2416 72.1103 33.5284 27.1086 442.1139 52.1888 74.5354 27.2401 88.4901 45.4805 562.6643 430.7487 45.6246 237.4327 349.1075 67.2386 303.1484 1465.3062 1015.9496 242.6499 190.7329 38.1911 45.5429 15.3082 757.7687 69.1044 2556.5658 1839.1131 1294.2849 983.4516 280.8495 91.8457 53.8042 150.8310 129.7286 217.6249 188.6800 167.2082 0.02 0.07 -0.12 0.05 0.16 -0.18 0.10 -0.03 -0.14 -0.05 0.06 -0.04 0.01 0.10 -0.11 -0.06 0.02 0.01 0.09 -0.06 -0.02 -0.13 0.07 0.30 0.04 0.02 -0.10 -0.05 -0.31 0.26 0.07 -0.07 0.06 0.08 -0.07 0.02 -0.09 -0.09 0.14 -0.18 -0.06 0.19 0.00 -0.01 0.12 -0.09 -0.15 0.18 0.10 -0.07 -0.03 0.15 -0.13 -0.02 -0.11 0.07 0.19 -0.12 0.09 0.12 -0.10 -0.19 0.20 -0.03 -0.08 0.11 0.10 0.09 -0.26 -0.02 0.07 0.08 -0.14 -0.06 0.12 -0.02 0.20 0.20 0.02 0.06 0.02 0.07 0.06 -0.04 0.06 0.03 -0.09 -0.02 0.06 0.07 0.02 0.00 0.00 0.33 -0.07 -0.24 -0.28 -0.23 -0.04 -0.01 -0.02 -0.02 0.09 -0.05 -0.09 0.03 -0.00 -0.14 0.07 0.05 -0.12 0.00 -0.01 -0.02 -0.06 -0.07 -0.09 0.24 -0.13 -0.21 0.22 -0.21 -0.28 0.03 0.01 0.00 0.03 0.02 0.03 -0.21 -0.16 -0.00 -0.23 -0.15 0.06 0.09 0.06 -0.07 -0.01 -0.09 -0.04 0.02 -0.21 0.07 -0.03 0.01 0.02 0.00 -0.15 -0.19 -0.03 0.01 -0.08 0.01 0.08 -0.06 -0.03 -0.01 0.05 -0.03 0.24 0.42 -0.06 0.20 -0.27 0.15 -0.00 0.07 -0.04 0.00 0.09 -0.04 0.03 -0.00 0.06 0.17 -0.04 0.11 0.24 -0.00 -0.06 0.08 0.17 0.10 0.12 0.00 -0.03 0.07 -0.17 -0.02 -0.02 -0.22 -0.10 0.17 0.25 -0.08 0.06 0.12 0.15 0.00 0.08 0.12 -0.12 0.08 -0.09 0.02 -0.12 0.02 0.00 0.04 0.07 0.10 -0.01 0.04 -0.09 -0.02 -0.03 0.01 0.12 -0.00 -0.00 0.08 0.07 0.11 -0.06 0.03 -0.12 -0.06 -0.01 -0.07 -0.01 -0.21 0.03 -0.04 -0.14 -0.34 0.11 0.04 -0.08 -0.05 -0.02 -0.05 -0.04 0.14 0.24 -0.20 0.35 0.39 -0.16 0.04 -0.06 -0.03 0.04 0.10 -0.10 -0.19 0.06 -0.07 -0.19 0.10 -0.04 0.02 -0.05 -0.01 0.01 -0.01 0.03 -0.09 -0.19 0.11 -0.09 -0.17 0.12 -0.10 0.01 0.19 -0.05 -0.10 0.02 0.00 -0.00 -0.03 -0.01 -0.21 -0.03 -0.13 -0.12 0.10 -0.09 -0.09 0.06 -0.03 -0.01 0.00 0.05 0.23 -0.03 -0.11 0.15 -0.15 0.38 0.08 0.03 -0.02 -0.07 0.03 0.04 0.23 -0.01 0.09 0.20 0.00 0.00 0.08 -0.06 0.09 0.12 -0.05 -0.00 0.20 -0.03 -0.01 0.05 -0.04 0.32 0.04 0.05 0.37 -0.05 0.05 -0.09 0.16 -0.12 -0.10 0.17 -0.18 -0.02 -0.04 0.03 -0.02 -0.06 0.03 -0.16 -0.07 0.13 0.00 -0.03 0.02 -0.09 -0.02 -0.04 0.18 -0.07 0.16 -0.15 -0.10 0.08 0.07 0.09 -0.14 0.04 0.03 -0.03 0.16 0.01 0.12 -0.17 -0.25 -0.14 0.11 0.20 -0.14 -0.05 0.11 -0.02 0.16 0.02 0.12 0.14 0.03 0.10 -0.01 -0.04 0.08 -0.12 -0.08 0.09 0.13 -0.03 0.08 0.01 -0.02 0.06 -0.06 0.24 -0.18 -0.11 0.20 -0.26 -0.08 -0.18 -0.09 -0.11 -0.08 -0.16 -0.03 0.10 -0.01 -0.04 0.11 0.02 0.12 0.08 -0.34 -0.01 0.02 -0.03 0.06 0.05 -0.02 -0.09 0.01 -0.12 0.06 0.06 -0.04 -0.06 -0.03 0.08 -0.05 -0.01 0.02 -0.13 0.09 0.27 0.08 -0.25 -0.25 0.34 0.17 -0.16 0.06 -0.05 0.01 -0.13 0.10 0.32 -0.07 0.08 0.23 -0.03 0.01 -0.04 0.03 0.03 -0.05 -0.07 0.02 0.22 -0.03 0.01 -0.04 0.08 0.07 -0.11 -0.00 -0.08 -0.30 0.06 -0.23 0.01 0.07 -0.25 0.01 0.02 -0.05 -0.02 0.04 -0.05 -0.06 -0.07 -0.03 0.15 -0.01 -0.06 -0.06 -0.18 -0.07 -0.16 -0.04 -0.03 -0.07 0.07 0.03 0.02 0.07 -0.18 -0.13 0.17 -0.12 -0.01 -0.06 -0.01 0.03 0.18 0.02 -0.03 -0.02 0.04 -0.04 -0.36 0.12 0.06 -0.05 0.02 0.04 -0.05 0.02 0.02 0.20 0.09 0.11 0.15 0.11 0.13 0.00 0.02 0.02 0.17 0.07 0.11 0.02 -0.03 0.01 0.00 -0.04 -0.02 0.13 -0.01 0.03 0.15 -0.06 0.09 -0.19 0.20 0.17 -0.25 0.29 0.35 -0.03 -0.17 0.09 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.03 0.00 0.00 0.59 -0.49 0.39 0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.35 0.28 -0.22 -0.01 0.02 0.02 -0.01 0.04 0.02 0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.08 0.02 -0.02 -0.23 0.05 -0.10 -0.05 0.06 0.05 -0.05 0.12 0.15 0.05 -0.07 -0.10 -0.03 -0.04 -0.07 -0.09 0.04 0.03 -0.09 -0.03 -0.08 -0.09 0.06 -0.07 0.43 -0.20 0.08 -0.09 0.02 0.00 -0.06 0.01 -0.00 0.13 -0.02 0.02 0.18 0.05 0.05 -0.08 0.01 -0.01 0.24 -0.05 0.07 -0.01 -0.02 -0.00 0.06 -0.10 0.04 -0.06 -0.00 -0.03 -0.07 0.05 0.03 0.36 -0.15 0.02 0.37 -0.29 -0.10 0.10 -0.08 -0.08 -0.05 -0.03 0.00 -0.06 0.01 -0.03 0.03 -0.07 0.03 -0.12 -0.04 0.02 -0.08 0.09 -0.06 -0.07 0.07 -0.04 -0.05 -0.06 0.07 0.47 0.11 0.10 -0.11 0.06 -0.06 0.13 -0.02 0.06 -0.02 0.01 -0.01 -0.04 0.04 -0.04 -0.13 0.04 -0.03 -0.15 0.06 -0.02 0.12 0.04 -0.03 -0.11 0.03 -0.03 0.03 -0.04 0.03 -0.26 0.21 -0.16 0.34 0.02 0.07 0.39 -0.13 0.20 0.05 -0.02 -0.01 0.07 -0.10 -0.10 -0.06 0.09 -0.23 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.02 -0.03 -0.08 0.32 -0.28 0.21 0.01 0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 -0.00 0.02 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.06 0.04 -0.04 0.60 -0.49 0.39 0.05 0.01 0.02 0.04 0.03 0.06 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.02 0.04 -0.01 -0.10 -0.03 -0.00 -0.09 0.04 -0.03 0.03 0.06 -0.03 -0.07 -0.10 0.02 0.09 -0.10 -0.04 0.29 -0.06 -0.10 -0.08 -0.10 -0.04 -0.00 0.03 0.04 0.14 0.44 0.06 0.25 -0.10 0.01 0.22 -0.07 0.02 -0.11 0.01 -0.09 -0.21 -0.02 -0.08 0.14 -0.09 0.06 -0.14 0.01 -0.12 0.04 0.09 0.01 0.04 0.16 0.05 0.02 -0.02 0.02 -0.02 0.09 -0.01 0.05 -0.01 0.09 0.01 -0.10 0.11 -0.25 -0.07 0.42 0.03 0.01 0.02 0.03 0.01 -0.00 0.03 -0.01 0.00 -0.01 -0.01 0.02 0.04 0.01 -0.03 0.10 -0.03 -0.04 -0.08 0.03 0.02 0.04 0.05 0.06 0.01 -0.02 -0.01 0.02 0.89 -0.14 -0.07 0.03 -0.00 -0.06 0.03 0.00 -0.02 -0.03 -0.06 -0.03 -0.01 -0.04 -0.05 0.03 -0.02 -0.06 -0.06 -0.06 -0.02 -0.03 -0.00 -0.01 -0.06 -0.02 -0.01 0.00 -0.01 0.01 -0.06 0.00 0.02 -0.03 0.06 -0.10 -0.07 0.31 -0.00 0.01 0.03 0.04 0.02 0.02 0.02 0.01 0.00 0.01 0.01 0.01 -0.02 -0.00 0.02 0.05 -0.03 -0.04 0.19 -0.06 -0.10 -0.03 0.03 0.01 0.19 0.20 0.48 0.06 -0.04 0.02 0.10 -0.38 0.24 -0.03 0.03 -0.00 -0.02 0.03 0.01 -0.03 -0.02 -0.08 -0.35 -0.18 -0.08 -0.01 0.02 -0.04 -0.07 0.02 -0.13 -0.02 -0.01 -0.01 0.03 -0.07 0.01 -0.03 -0.03 -0.03 0.04 -0.25 -0.07 0.01 0.06 0.07 0.10 0.09 -0.13 -0.13 -0.01 0.29 -0.02 -0.01 -0.00 -0.03 0.01 -0.01 -0.01 0.00 -0.00 0.02 0.01 -0.02 -0.04 0.00 0.05 -0.11 0.01 0.07 -0.00 -0.03 0.03 0.24 0.23 0.75 0.08 0.00 0.04 -0.04 0.16 -0.11 0.02 -0.01 -0.03 0.00 -0.01 -0.01 0.02 0.02 0.04 0.23 0.12 0.04 0.06 -0.01 -0.06 0.03 -0.01 0.08 0.03 0.05 0.01 0.08 0.02 0.05 -0.02 -0.05 -0.02 0.06 -0.30 -0.13 -0.01 -0.03 -0.04 -0.05 -0.05 0.04 0.08 -0.01 -0.16 -0.03 0.03 -0.02 0.07 0.05 0.03 -0.05 0.07 -0.00 -0.15 -0.05 -0.04 0.03 -0.03 -0.06 0.09 0.07 -0.05 0.00 -0.02 -0.03 0.07 -0.00 0.02 0.01 0.01 0.04 -0.15 0.08 -0.23 0.00 -0.03 -0.03 0.01 -0.03 -0.04 0.12 0.01 0.11 -0.24 -0.21 0.08 -0.00 -0.01 -0.01 0.15 0.09 0.06 0.03 0.05 0.01 0.06 0.09 0.06 0.04 -0.02 0.04 0.05 -0.07 0.05 -0.01 -0.07 -0.08 -0.09 -0.08 0.10 -0.29 0.02 0.72 -0.00 -0.02 0.02 0.02 -0.02 0.02 -0.02 -0.01 -0.03 0.01 0.01 0.04 0.03 0.02 -0.03 0.01 -0.02 -0.05 -0.20 -0.08 -0.07 -0.10 -0.18 -0.16 -0.01 0.13 0.11 0.04 -0.07 0.11 -0.18 -0.14 -0.15 -0.12 -0.19 -0.24 -0.02 -0.04 -0.07 0.00 -0.01 -0.06 -0.15 -0.08 -0.09 -0.03 -0.05 -0.06 0.17 0.24 0.04 0.21 0.45 0.22 -0.02 -0.09 0.10 -0.04 -0.01 0.29 0.01 0.05 0.06 0.05 0.11 0.01 0.11 0.01 -0.26 0.03 -0.00 0.00 -0.01 -0.14 0.09 -0.03 -0.10 -0.13 0.09 0.11 0.15 0.03 0.11 -0.12 0.07 0.17 -0.06 0.01 -0.02 -0.04 0.00 0.04 0.12 0.05 0.03 -0.01 -0.19 -0.05 -0.23 0.01 -0.01 0.01 -0.02 -0.00 0.03 -0.04 0.10 0.08 -0.55 -0.23 0.02 -0.01 -0.02 0.01 0.02 0.23 -0.01 -0.00 0.00 0.00 -0.01 -0.05 -0.03 -0.02 0.00 -0.03 -0.02 0.00 0.00 0.01 -0.04 -0.07 -0.18 -0.41 0.14 -0.18 0.14 -0.01 -0.00 0.01 0.01 -0.01 0.04 -0.03 0.03 0.00 0.03 0.01 -0.01 -0.04 -0.02 -0.02 0.05 -0.03 -0.05 -0.01 -0.02 0.02 0.02 -0.03 -0.04 -0.02 -0.04 -0.06 0.03 -0.40 -0.28 -0.28 -0.01 0.02 -0.01 0.01 0.02 -0.03 -0.02 -0.01 -0.02 -0.15 -0.20 -0.10 0.01 0.03 -0.02 0.15 0.15 -0.13 0.00 -0.00 -0.01 0.02 0.04 0.04 -0.00 -0.01 0.02 -0.01 0.01 -0.00 0.06 0.05 0.02 -0.26 -0.45 0.48 0.08 -0.03 -0.09 0.05 -0.03 -0.00 -0.08 0.01 -0.11 0.15 -0.03 0.11 0.12 -0.01 -0.06 -0.03 -0.02 0.07 0.07 0.10 0.05 -0.10 0.02 0.02 -0.06 -0.07 -0.13 -0.04 -0.00 0.01 0.23 0.18 0.10 -0.08 0.02 -0.04 -0.06 0.01 -0.07 -0.03 0.12 0.06 -0.47 -0.19 0.00 -0.05 0.04 -0.04 -0.15 0.19 -0.00 0.02 0.02 0.00 0.02 0.06 0.04 -0.03 -0.02 0.04 -0.03 -0.02 0.02 -0.03 -0.07 -0.06 0.08 -0.04 -0.31 -0.29 0.01 0.44 0.00 -0.01 -0.00 0.01 -0.02 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.01 0.01 0.03 0.18 0.02 -0.16 -0.22 0.12 -0.46 -0.39 0.14 0.05 0.04 0.03 0.04 0.17 -0.05 0.20 0.15 -0.20 -0.00 0.00 0.01 0.07 0.07 0.03 0.10 0.19 -0.11 -0.03 -0.03 0.03 -0.00 -0.06 -0.07 0.07 0.37 0.29 -0.01 -0.11 0.10 -0.05 0.03 0.11 -0.01 -0.00 -0.01 0.02 0.03 -0.07 0.01 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.03 0.09 0.22 0.22 -0.16 -0.38 -0.36 0.18 0.01 0.01 0.00 -0.03 -0.07 0.10 0.13 -0.11 -0.17 0.00 0.00 0.00 -0.03 -0.02 -0.00 -0.07 -0.03 0.20 -0.01 0.01 -0.00 0.03 -0.00 -0.06 0.14 0.43 0.34 -0.01 0.07 -0.06 0.06 -0.19 -0.26 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.02 0.03 0.01 -0.02 0.01 -0.03 -0.01 0.06 0.00 0.01 0.01 0.02 0.02 0.00 -0.00 -0.05 0.01 0.03 0.03 -0.02 0.01 -0.02 0.06 0.04 -0.08 0.00 0.01 -0.00 -0.18 -0.19 -0.14 -0.02 -0.00 -0.01 -0.02 -0.01 -0.01 -0.11 -0.02 0.01 0.50 0.47 0.13 -0.05 0.01 0.01 0.02 -0.17 0.13 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.09 -0.02 0.03 0.02 -0.02 -0.06 -0.01 0.17 -0.25 0.03 0.48 -0.01 -0.02 -0.02 0.04 -0.00 -0.02 0.00 0.02 0.03 0.01 0.00 0.01 -0.02 -0.03 -0.03 -0.02 -0.01 -0.03 -0.08 -0.07 0.20 -0.37 -0.20 0.50 -0.09 -0.06 0.03 -0.05 -0.02 -0.04 -0.04 -0.03 0.05 -0.01 -0.04 -0.02 -0.03 0.01 -0.00 -0.04 0.04 0.02 0.18 -0.11 -0.07 0.03 0.00 0.01 0.01 0.00 -0.01 0.04 0.09 0.08 0.05 0.02 -0.09 -0.11 0.57 0.24 0.01 -0.01 -0.00 0.01 0.12 0.05 -0.05 -0.02 0.03 0.08 -0.10 -0.02 0.17 0.01 -0.13 -0.10 0.18 0.08 0.02 -0.08 0.15 -0.01 -0.14 -0.07 0.06 -0.17 0.00 0.07 0.11 -0.09 0.14 0.09 -0.17 0.07 0.05 -0.02 0.04 0.03 -0.00 0.03 -0.00 -0.02 0.05 -0.03 0.05 -0.12 0.12 0.05 -0.14 0.16 0.08 -0.12 0.01 0.02 -0.13 0.11 0.05 -0.01 0.01 0.01 -0.02 -0.06 -0.05 -0.03 -0.01 0.02 0.03 -0.19 0.09 -0.02 -0.00 -0.05 -0.10 -0.40 -0.10 0.11 -0.16 -0.53 -0.02 -0.01 0.03 0.01 0.02 0.00 -0.02 -0.02 0.03 0.03 0.01 -0.00 -0.02 -0.02 -0.02 0.01 -0.04 -0.12 0.01 0.00 -0.02 0.05 0.03 -0.08 0.00 0.01 -0.01 -0.23 -0.07 -0.23 0.02 0.01 -0.01 0.00 0.02 -0.00 -0.03 0.03 -0.01 -0.28 0.05 0.08 -0.01 0.03 0.01 0.22 -0.02 0.03 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.10 -0.10 0.03 -0.06 -0.01 0.13 0.77 0.26 0.01 -0.02 -0.14 -0.07 -0.03 0.16 0.00 0.25 0.07 -0.20 -0.21 0.13 0.17 -0.03 -0.13 0.09 -0.01 -0.21 0.18 -0.03 -0.13 0.01 -0.05 0.03 -0.10 -0.07 0.04 0.01 0.00 0.00 0.12 -0.01 0.09 0.02 0.01 -0.01 -0.01 0.04 -0.01 -0.02 0.00 0.02 0.09 0.30 0.18 0.07 -0.00 -0.02 -0.13 -0.17 0.14 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.03 0.07 -0.12 -0.01 0.03 -0.03 -0.11 -0.57 -0.15 -0.12 0.01 -0.01 -0.12 0.10 -0.06 0.11 -0.03 0.16 0.18 -0.08 0.07 -0.10 0.26 -0.08 -0.10 -0.26 -0.11 -0.12 -0.42 -0.09 -0.04 -0.02 0.04 0.11 0.08 -0.12 0.01 0.00 -0.00 0.12 0.07 0.09 -0.02 -0.00 -0.01 -0.03 -0.00 -0.02 -0.00 0.06 0.03 -0.09 0.05 0.05 -0.03 0.03 0.02 -0.02 0.03 0.04 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.04 -0.13 -0.03 -0.03 0.00 -0.02 -0.03 -0.25 -0.16 0.36 -0.32 -0.30 0.09 0.08 0.08 -0.09 0.02 0.04 0.02 -0.01 -0.08 -0.05 -0.05 -0.05 0.13 -0.06 0.06 0.28 -0.23 -0.03 0.05 0.10 -0.15 0.06 0.06 0.03 -0.03 -0.02 0.01 -0.03 -0.05 -0.07 -0.01 -0.00 0.02 0.06 -0.06 0.06 -0.07 0.07 0.02 -0.16 0.29 0.20 -0.18 -0.05 -0.01 -0.04 -0.08 0.11 0.00 0.00 -0.01 0.01 0.04 0.02 -0.01 0.00 -0.05 0.01 0.04 0.64 0.01 -0.02 -0.04 -0.00 0.01 0.00 0.29 -0.08 -0.12 -0.03 -0.04 -0.02 0.02 0.01 -0.01 -0.01 -0.02 0.04 0.03 0.03 -0.01 -0.06 0.03 -0.03 -0.10 0.08 0.03 0.09 0.16 -0.16 0.20 0.16 -0.05 -0.04 -0.03 0.01 -0.01 0.02 -0.00 0.03 0.01 0.01 0.11 -0.06 0.10 0.04 -0.03 -0.00 0.10 -0.14 -0.09 -0.27 -0.03 -0.00 0.04 0.05 -0.06 -0.00 -0.00 -0.01 -0.00 0.03 0.01 -0.03 -0.01 -0.05 0.04 -0.10 0.81 -0.00 0.00 0.02 0.01 0.06 0.02 -0.14 0.04 0.04 0.01 0.02 0.02 -0.01 0.02 0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.04 -0.02 -0.05 -0.04 -0.12 0.29 -0.00 -0.01 -0.00 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.07 0.04 0.04 0.47 -0.37 -0.39 0.01 0.00 0.00 -0.03 0.48 -0.29 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.04 0.00 -0.03 0.01 0.06 0.19 -0.00 0.12 -0.03 0.06 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.58 0.49 -0.01 -0.01 -0.02 0.01 0.07 -0.04 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 0.42 -0.31 0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 -0.22 -0.22 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.03 -0.05 -0.04 0.01 0.01 0.02 0.01 -0.02 -0.10 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.02 -0.07 0.15 -0.21 -0.26 -0.24 -0.19 0.22 -0.17 0.28 -0.11 0.27 0.11 0.20 0.47 -0.06 0.20 -0.00 -0.07 0.09 0.03 0.02 -0.03 0.01 0.00 0.00 -0.06 -0.04 -0.06 0.01 -0.00 -0.01 -0.03 0.05 -0.04 -0.04 0.03 0.02 0.04 0.05 0.01 0.06 0.03 0.03 -0.17 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.04 0.01 0.01 -0.01 -0.02 -0.00 0.07 0.05 0.30 0.11 0.12 -0.02 -0.03 0.01 -0.00 0.01 0.01 0.00 0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.02 -0.00 -0.18 -0.24 0.70 0.13 0.11 -0.18 0.03 0.02 -0.00 -0.00 -0.00 -0.00 0.03 -0.01 -0.02 -0.10 0.13 -0.22 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.39 0.14 0.05 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.05 -0.01 -0.04 0.01 -0.01 0.02 -0.13 0.30 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.18 -0.01 -0.16 0.01 0.01 0.02 0.00 -0.00 0.01 0.05 -0.05 0.03 0.09 0.02 0.02 -0.42 0.02 -0.14 0.01 0.00 -0.05 0.04 0.03 0.00 -0.01 -0.01 0.00 0.03 0.06 0.04 0.01 0.01 -0.00 -0.02 -0.00 0.05 -0.05 0.03 -0.02 -0.15 0.07 0.03 -0.06 -0.00 0.01 0.27 0.03 0.05 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.05 -0.01 0.01 0.01 0.00 -0.05 -0.05 0.65 -0.04 0.42 0.16 0.24 -0.02 -0.00 -0.04 -0.03 -0.05 -0.05 0.04 0.03 -0.06 0.03 -0.13 0.04 -0.05 -0.17 -0.36 0.02 0.01 0.10 0.10 0.00 -0.00 0.04 0.08 0.08 -0.03 0.03 0.01 0.02 -0.02 -0.01 -0.01 0.16 0.02 -0.46 0.04 -0.00 -0.00 -0.03 0.01 0.04 0.02 0.25 0.29 0.08 -0.06 0.02 -0.01 0.00 0.02 -0.03 -0.08 -0.06 0.00 -0.01 -0.01 -0.02 0.04 0.06 -0.00 -0.00 -0.01 -0.00 -0.02 -0.02 0.45 -0.03 0.24 0.05 0.08 0.01 0.00 -0.01 -0.02 -0.02 -0.01 0.01 0.01 -0.02 0.01 -0.04 0.01 -0.02 -0.05 -0.12 0.01 -0.06 -0.24 0.09 0.04 0.04 -0.10 -0.11 -0.10 0.04 0.01 -0.00 0.01 0.01 0.02 -0.00 -0.30 0.04 0.58 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.14 -0.39 -0.44 -0.00 -0.03 0.01 0.02 -0.00 -0.03 0.05 0.12 0.08 -0.01 0.02 0.02 0.02 -0.10 0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.14 -0.01 0.07 0.07 -0.02 0.04 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.02 -0.01 -0.00 0.00 0.01 -0.03 -0.00 -0.27 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.12 0.10 0.11 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.03 0.00 0.04 0.11 0.06 0.02 -0.01 -0.02 0.85 0.27 -0.13 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.01 0.01 -0.11 -0.16 -0.11 0.02 -0.04 -0.26 -0.03 0.51 0.07 -0.09 -0.16 0.06 0.06 -0.08 0.01 0.02 -0.03 -0.05 0.06 -0.06 -0.17 -0.35 -0.06 -0.01 0.06 -0.09 -0.04 -0.02 0.02 0.01 0.01 -0.00 0.08 -0.02 0.06 0.01 -0.00 0.01 0.12 -0.07 -0.04 0.02 0.01 0.00 -0.02 0.02 0.03 -0.06 0.05 0.01 0.01 -0.04 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.03 -0.09 -0.02 0.46 -0.00 0.41 -0.24 0.29 -0.04 0.03 -0.05 -0.03 0.02 -0.01 0.00 0.05 -0.08 0.03 0.03 -0.02 0.04 0.53 0.05 -0.16 0.00 -0.00 0.04 0.06 0.04 0.00 -0.01 -0.00 -0.00 0.06 -0.00 0.05 0.00 0.01 -0.01 -0.02 0.01 -0.00 -0.01 -0.02 0.02 0.14 0.05 0.02 -0.04 0.01 0.04 0.12 0.17 -0.15 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 -0.01 -0.01 -0.01 -0.01 -0.03 -0.03 -0.54 0.04 -0.35 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.02 0.20 0.28 -0.03 -0.03 0.08 -0.06 -0.06 0.02 0.00 -0.00 0.00 0.03 -0.03 -0.05 -0.37 0.06 0.50 0.00 0.00 0.00 -0.00 0.00 0.00 -0.32 0.38 0.45 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.03 0.08 0.05 0.02 -0.01 -0.01 -0.02 0.10 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.05 0.07 0.06 0.00 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.03 -0.06 0.00 -0.40 0.61 -0.55 -0.01 -0.01 0.01 0.02 0.02 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.02 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.02 0.02 0.02 0.13 -0.20 -0.17 -0.01 -0.00 0.00 -0.15 -0.09 0.17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.01 0.02 0.01 -0.00 0.01 -0.04 -0.05 -0.00 0.06 0.03 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.06 -0.03 -0.01 -0.50 0.05 0.66 -0.01 -0.01 0.01 0.04 0.03 -0.00 0.00 0.00 -0.00 0.05 0.01 0.04 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.04 -0.16 -0.04 -0.03 -0.01 -0.01 0.00 0.26 -0.21 0.19 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.04 0.01 -0.01 0.01 -0.00 -0.02 -0.03 0.02 -0.32 0.01 -0.12 0.00 0.02 0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.02 0.06 0.45 0.29 -0.00 -0.00 0.00 0.03 0.02 -0.00 0.00 0.00 -0.00 -0.34 0.07 -0.29 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.04 -0.01 -0.13 0.26 0.20 0.00 -0.00 0.00 -0.07 0.27 -0.21 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.00 0.01 -0.00 0.05 0.18 -0.05 -0.43 0.18 -0.05 0.02 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.01 0.14 0.45 0.20 0.00 0.01 -0.01 0.14 0.10 -0.03 0.01 0.01 -0.01 0.38 -0.08 0.32 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.02 -0.00 -0.07 0.15 0.12 0.03 -0.01 0.00 -0.01 0.16 -0.16 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.02 0.00 -0.06 0.17 -0.03 -0.01 -0.00 -0.05 -0.19 0.08 0.48 0.22 -0.05 0.04 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 -0.17 -0.10 0.02 0.06 -0.04 0.53 0.36 -0.10 0.05 0.04 -0.03 -0.08 0.02 -0.07 -0.01 0.00 -0.00 -0.02 -0.01 0.02 0.00 0.01 0.00 0.03 -0.04 -0.03 0.12 -0.07 0.01 -0.01 -0.04 0.03 -0.00 -0.01 -0.00 0.01 0.05 0.05 -0.02 -0.06 0.02 -0.22 0.64 -0.10 0.00 0.00 0.01 0.04 -0.02 -0.10 -0.05 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.05 -0.01 -0.06 -0.04 0.01 0.50 0.40 -0.27 0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 0.00 -0.00 0.00 -0.04 -0.06 -0.01 0.11 0.51 0.47 0.00 0.01 -0.00 0.03 -0.08 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.13 -0.45 -0.07 0.01 0.01 -0.01 0.02 0.03 -0.02 -0.00 -0.00 -0.00 -0.03 0.03 -0.02 0.53 -0.41 0.38 0.00 -0.00 0.00 0.00 0.00 0.00 0.15 0.35 0.14 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 0.03 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.00 -0.01 0.51 0.28 0.19 0.02 0.07 -0.04 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.05 0.02 -0.04 -0.01 -0.01 -0.00 -0.02 -0.01 0.04 -0.03 0.03 -0.01 0.10 -0.30 -0.24 0.12 0.03 0.01 0.33 -0.40 0.31 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 0.03 -0.04 -0.11 0.23 -0.04 0.05 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.10 -0.02 -0.02 0.12 0.47 -0.27 -0.03 -0.01 -0.04 -0.03 -0.03 0.02 0.01 -0.00 0.01 -0.03 -0.03 0.00 -0.13 -0.06 0.18 0.00 -0.00 0.00 -0.02 0.04 0.04 0.74 0.19 0.08 -0.05 0.06 -0.04 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 -0.00 0.03 -0.13 0.09 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.04 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.05 -0.00 -0.03 -0.05 0.03 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.06 -0.05 -0.01 -0.15 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.14 -0.67 0.70 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.07 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.03 -0.00 0.00 0.00 -0.00 -0.04 -0.05 -0.02 0.49 0.82 0.24 0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.10 0.11 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.04 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.05 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.04 -0.05 -0.02 0.03 -0.05 0.00 -0.00 0.00 -0.07 0.59 0.80 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 0.03 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.95 -0.19 0.21 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 0.01 -0.01 -0.04 -0.07 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.07 -0.05 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 0.01 -0.19 0.23 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.03 0.00 0.91 0.27 -0.04 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.32 0.09 0.35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.03 0.01 -0.04 0.79 -0.20 0.31 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.38 0.57 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.04 -0.01 0.50 0.25 -0.46 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.04 -0.07 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.12 0.99 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.03 -0.05 0.25 -0.51 0.81 -0.00 0.00 -0.00 -0.01 0.04 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.01 0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.57 0.76 -0.10 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 -0.04 0.01 -0.26 -0.10 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.00 0.00 0.01 -0.55 0.15 0.67 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.06 -0.02 -0.03 -0.42 0.11 -0.19 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.42 0.59 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.06 -0.48 -0.26 0.41 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 177.07573 1443.52340 4709.96100 5231.22568 1.0 0.0019 0.00225 -0.00192 0.99995 0.00958 -0.00223 -0.00958 0.99995 asymmetric 1 0.06000 0.01839 0.01656 1.25023 0.38318 0.34499 450668.2 13.20 22.52 35.74 59.31 74.32 92.27 111.66 138.83 149.18 171.00 212.29 248.27 283.81 309.11 346.08 361.03 427.83 444.13 467.10 492.60 502.27 524.98 540.75 583.82 627.94 634.71 659.84 714.87 733.15 761.89 806.19 871.18 963.13 1069.40 1155.81 1255.36 1362.25 1378.16 1419.33 1535.40 1662.48 1787.00 2004.96 2172.46 2310.48 2324.25 2328.81 2354.38 2408.01 2536.31 2577.81 3638.09 4297.68 4511.86 4822.03 5336.39 5436.59 5481.90 5521.64 5540.02 5569.11 5604.09 5618.82 0.171650 0.191289 0.192233 0.119881 -783.730524 -783.710886 -783.709942 -783.782294 120.036 64.479 152.278 0.000 0.000 0.000 0.889 2.981 41.421 0.889 2.981 31.942 118.258 58.518 78.914 1 0.593 1.987 8.183 2 0.593 1.986 7.121 3 0.593 1.985 6.204 4 0.594 1.981 5.199 5 0.596 1.977 4.753 6 0.597 1.971 4.326 7 0.599 1.964 3.951 8 0.603 1.952 3.524 9 0.605 1.946 3.384 10 0.609 1.934 3.119 11 0.617 1.905 2.704 12 0.626 1.876 2.407 13 0.637 1.844 2.159 14 0.645 1.818 2.002 15 0.658 1.778 1.799 16 0.663 1.761 1.724 17 0.691 1.679 1.432 18 0.698 1.657 1.369 19 0.709 1.626 1.287 20 0.722 1.591 1.201 21 0.726 1.577 1.170 22 0.738 1.545 1.101 23 0.747 1.522 1.056 24 0.771 1.458 0.942 25 0.797 1.391 0.838 26 0.801 1.380 0.823 27 0.817 1.342 0.770 28 0.852 1.257 0.666 29 0.865 1.229 0.635 30 0.884 1.185 0.588 31 0.916 1.117 0.523 32 0.964 1.020 0.440 0.722156e-55 -55.141369 -126.967694 0.649071e+24 23.812292 54.829830 0.365234e-69 -69.437429 -159.885590 1 0.225886e+02 1.353889 3.117445 2 0.132335e+02 1.121676 2.582754 3 0.833617e+01 0.920967 2.120604 4 0.501876e+01 0.700596 1.613183 5 0.400148e+01 0.602221 1.386665 6 0.321834e+01 0.507632 1.168866 7 0.265469e+01 0.424014 0.976329 8 0.212836e+01 0.328044 0.755350 9 0.197792e+01 0.296208 0.682045 10 0.171988e+01 0.235497 0.542253 11 0.137524e+01 0.138378 0.318626 12 0.116690e+01 0.067034 0.154351 13 0.101189e+01 0.005135 0.011824 14 0.922658e+00 -0.034959 -0.080497 15 0.814966e+00 -0.088860 -0.204609 16 0.777457e+00 -0.109324 -0.251728 17 0.640507e+00 -0.193476 -0.445495 18 0.613042e+00 -0.212509 -0.489321 19 0.577405e+00 -0.238520 -0.549212 20 0.541531e+00 -0.266377 -0.613355 21 0.528821e+00 -0.276691 -0.637105 22 0.500695e+00 -0.300427 -0.691759 23 0.482462e+00 -0.316537 -0.728853 24 0.437381e+00 -0.359140 -0.826950 25 0.397214e+00 -0.400976 -0.923280 26 0.391512e+00 -0.407255 -0.937739 27 0.371297e+00 -0.430278 -0.990752 28 0.331704e+00 -0.479249 -1.103511 29 0.319786e+00 -0.495141 -1.140104 30 0.302147e+00 -0.519782 -1.196843 31 0.277285e+00 -0.557074 -1.282711 32 0.245209e+00 -0.610464 -1.405646 0.328271e+10 9.516232 21.911934 1 0.230941e+02 1.363501 3.139578 2 0.137430e+02 1.138081 2.620528 3 0.885115e+01 0.947000 2.180548 4 0.554360e+01 0.743792 1.712645 5 0.453260e+01 0.656348 1.511296 6 0.375695e+01 0.574835 1.323607 7 0.320137e+01 0.505336 1.163579 8 0.268630e+01 0.429154 0.988164 9 0.254014e+01 0.404857 0.932218 10 0.229108e+01 0.360041 0.829024 11 0.196331e+01 0.292989 0.674632 12 0.176951e+01 0.247853 0.570703 13 0.162869e+01 0.211837 0.487773 14 0.154943e+01 0.190171 0.437885 15 0.145612e+01 0.163198 0.375777 16 0.142436e+01 0.153619 0.353722 17 0.131256e+01 0.118118 0.271977 18 0.129109e+01 0.110956 0.255486 19 0.126380e+01 0.101680 0.234126 20 0.123706e+01 0.092390 0.212737 21 0.122777e+01 0.089118 0.205201 22 0.120760e+01 0.081922 0.188633 23 0.119482e+01 0.077301 0.177993 24 0.116431e+01 0.066067 0.152125 25 0.113858e+01 0.056362 0.129778 26 0.113504e+01 0.055013 0.126672 27 0.112279e+01 0.050297 0.115813 28 0.110002e+01 0.041402 0.095331 29 0.109352e+01 0.038826 0.089400 30 0.108420e+01 0.035110 0.080845 31 0.107174e+01 0.030089 0.069284 32 0.105689e+01 0.024030 0.055331 0.100000e+01 0.000000 0.000000 0.926174e+08 7.966692 18.343987 0.213485e+07 6.329368 14.573908 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5102 1.6243 0.2538 3.8761 17.2033 -32.2667 -49.0832 6.7261 1.7947 1.1043 38.5855 -10.8845 -27.7010 6.7261 1.7947 1.1043 93.4257 -0.3656 7.4388 73.5277 102.9977 3.7154 -31.4215 15.0094 13.3200 -25.7821 -1234.2532 -426.0829 -270.3263 190.0683 -79.6511 123.9479 -3.5558 -24.5065 13.2680 -83.1656 -283.5457 -102.5006 -20.3820 29.6493 -40.4658 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9021747 5.491E-9 3.02E-6 0.1716505 0.1912888 -783.7108859 -783.7099417 -783.7822937 12.9005242,4.9249576,-17.8254818,17.8264176,6.2515381,8.5256737 C01 [X(B1F3H13O6)] 0.7986696 1.2216219 0.4419896 2.1353483 0.1863294 0.0625018 0.2812075 1.9376999 0.1047756 0.0312948 0.0447409 1.7872235 -0.8754007 -0.0294214 0.2752077 -0.0177001 -0.4649751 -0.07509 0.3421006 -0.0315665 -0.7765059 -0.7890713 -0.3520315 -0.0335817 -0.4483268 -1.0917855 0.0844435 0.0273633 0.1461553 -0.493397 -1.1193705 0.1035088 -0.231045 0.1774144 -0.5911737 0.0454394 -0.2687324 0.0245304 -0.5220533 -1.45336 -0.1864431 -0.2175713 -0.2105159 -0.6232906 -0.2054829 -0.2631835 -0.2550203 -0.8119681 1.9471039 0.0891237 0.1437531 0.0123521 0.2456639 -0.0084376 0.0776221 0.0009783 0.2791754 0.8501835 0.4009496 0.1578355 0.3281397 0.4941101 0.0765204 0.179929 0.105389 0.3908809 0.3619289 -0.0106999 0.0190235 0.0351851 0.2601697 0.0106257 0.0202859 0.004624 0.3701451 0.3807373 -0.020519 0.016509 -0.007343 0.2638376 -0.0379244 0.0231493 -0.0115144 0.343147 0.3631417 -0.0153499 -0.0337799 -0.0171907 0.3508147 0.0065616 0.0081567 0.0170096 0.2376136 -0.7367563 0.0256174 -0.1763238 0.0114586 -1.3004806 0.0018913 -0.2196224 -0.0301224 -0.6263116 0.2856689 0.0193938 -0.0117148 0.0708441 1.2691633 0.3630941 0.0105726 0.4460221 0.4463953 -1.242673 -0.0750081 0.0691623 -0.0587874 -0.4803669 -0.1387448 0.0857588 -0.1160861 -0.8631738 0.2984636 0.0328403 0.0331731 0.0355307 0.3233851 0.0305028 0.0672614 0.0090294 0.3560192 0.4878336 -0.380956 0.1899849 -0.3575965 1.0297666 -0.4129157 0.2162484 -0.4875883 0.5249096 0.3544587 -0.0145176 -0.2246101 -0.0209831 0.3267134 0.1877609 -0.2871761 0.1743358 1.0364931 -0.6316431 0.0151123 -0.0544664 -0.0047146 -0.8388452 -0.0891634 -0.0631912 -0.1263908 -0.5924863 0.3855319 0.0112285 0.0223198 -0.0031434 0.286512 -0.0384435 0.014707 -0.0679135 0.3302621 -0.697267 0.0595881 -0.1251966 0.0268598 -0.7772365 0.1487881 -0.1565495 0.2091173 -0.6915892 0.572786 0.1217688 0.095134 0.1233664 0.3057283 0.032756 0.1152091 0.0131297 0.3763591 -0.6752458 0.0315962 0.1223034 0.051547 -0.611979 -0.1316585 0.1311591 -0.1109377 -0.7293468 0.4956767 0.0161094 -0.0638488 0.0152256 0.3390683 0.027233 -0.0631722 0.0092994 0.256639 0.3019248 -0.0282197 -0.0347697 -0.0228294 0.3475002 0.0174682 -0.0291907 0.0327789 0.3715692 69.4037762|2.3876847|62.5309441|1.6760414|2.1398434|58.0504535 -0.000001560 -0.000002050 -0.000004025 -0.000000331 0.000002066 0.000000280 0.000001322 0.000001556 0.000002135 0.000004067 0.000000232 -0.000000900 0.000000481 0.000003374 0.000007431 0.000008776 -0.000003442 0.000000480 0.000000138 -0.000001056 -0.000000801 0.000000348 -0.000000458 0.000000113 -0.000000262 0.000003687 0.000001092 -0.000000145 0.000000670 0.000001015 -0.000004392 0.000001876 -0.000007841 0.000002007 0.000002113 0.000002444 -0.000004872 0.000001281 -0.000001360 0.000000209 -0.000000480 -0.000000776 0.000001704 -0.000004411 0.000007672 -0.000000577 -0.000000138 0.000001245 0.000000943 -0.000009163 -0.000000421 -0.000000497 0.000002769 0.000000325 0.000000527 0.000003047 -0.000001787 -0.000002869 0.000000121 -0.000001357 0.000001471 -0.000002008 -0.000004087 -0.000000837 0.000000482 0.000002676 -0.000005651 -0.000000069 -0.000003551 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2504,-.8424,-.2019;-1.1453,-.7137,.8446;.0814,.4399,-.7134;.9184,-1.5196,.1694;-.8896,-1.6293,-1.3174;-2.0132,-1.6802,-1.3832;1.428,1.2898,-.4209;4.0439,-.6746,1.2643;1.8733,4.1337,1.887;-4.5637,-1.3624,1.6413;2.3187,1.6111,-.125;2.2643,2.4999,.3545;-3.2952,-1.7565,-1.3982;-3.755,-1.2721,-2.0936;2.7558,.86,.4443;-3.6797,-1.503,-.5083;2.2442,3.897,1.0298;2.6244,4.6936,.6424;3.15,-.3158,1.2328;2.5293,-1.0435,1.0619;-3.9563,-.9931,.9919;-3.1162,-.8133,1.4355;-.4578,-2.472,-1.5021; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2504,-.8424,-.2019;-1.1453,-.7137,.8446;.0814,.4399,-.7134;.9184,-1.5196,.1694;-.8896,-1.6293,-1.3174;-2.0132,-1.6802,-1.3832;1.428,1.2898,-.4209;4.0439,-.6746,1.2643;1.8733,4.1337,1.887;-4.5637,-1.3624,1.6413;2.3187,1.6111,-.125;2.2643,2.4999,.3545;-3.2952,-1.7565,-1.3982;-3.755,-1.2721,-2.0936;2.7558,.86,.4443;-3.6797,-1.503,-.5083;2.2442,3.897,1.0298;2.6244,4.6936,.6424;3.15,-.3158,1.2328;2.5293,-1.0435,1.0619;-3.9563,-.9931,.9919;-3.1162,-.8133,1.4355;-.4578,-2.472,-1.5021; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF10 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 654.0324778634 23 23 23 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) -0.0193503694 0.000000 1.382936 0.000000 1.419907 2.294158 0.000000 1.400947 2.316129 2.306423 0.000000 1.507332 2.361768 2.364124 2.343380 0.000000 2.281363 2.578792 3.054620 3.321235 1.126704 0.000000 2.722410 3.498232 1.619026 2.915625 3.833531 4.646369 0.000000 4.540866 5.206364 4.566710 3.417865 5.649440 6.686496 3.679864 0.000000 5.799641 5.804889 4.859779 5.985177 7.149406 7.720140 3.689505 5.312144 0.000000 4.719311 3.569407 5.510912 5.678444 4.724887 3.969082 6.869306 8.643281 8.467766 0.000000 3.553400 4.283104 2.593019 3.442277 4.713339 5.584056 0.992079 3.182883 3.257264 7.702581 0.000000 4.219567 4.710990 3.185786 4.242895 5.458250 6.228155 1.662823 3.751210 2.273948 7.949549 1.011287 0.000000 3.396657 3.277081 4.085893 4.502012 2.410371 1.284382 5.704711 7.881780 8.497077 3.317051 6.669215 7.217835 0.000000 4.005665 3.969292 4.422000 5.198406 2.990124 1.924885 6.018738 8.512121 8.760500 3.822567 7.005659 7.513586 0.964184 0.000000 3.514789 4.225666 2.944392 3.019032 4.752841 5.704059 1.642054 2.164839 3.684717 7.742592 1.038889 1.714252 6.845166 7.306058 0.000000 3.505692 2.979271 4.238236 4.647792 2.907809 1.890498 5.822003 7.967587 8.267137 2.328540 6.769473 7.217947 1.001968 1.603830 6.921509 0.000000 5.495658 5.725556 4.434839 5.642492 6.772692 7.419736 3.093212 4.918668 0.963553 8.624537 2.562045 1.551875 8.278969 8.512660 3.134910 8.161950 0.000000 6.294856 6.594789 5.138005 6.460517 7.494511 8.138520 3.761353 5.587383 1.557785 9.452106 3.191200 2.241637 8.989395 9.152731 3.840914 8.914219 0.963956 0.000000 3.728111 4.331206 3.711484 2.749566 4.954504 5.946742 2.877105 0.963710 4.675071 7.795122 2.499515 3.079568 7.109063 7.723933 1.469570 7.147427 4.313873 5.071376 0.000000 3.060163 3.695808 3.368165 1.902161 4.206307 5.197896 2.975890 1.572010 5.283483 7.123748 2.915550 3.623042 6.362814 7.035787 2.014057 6.420905 4.948877 5.753251 0.971663 0.000000 3.896342 2.828671 4.611397 4.971614 3.891387 3.144683 6.016528 8.011225 7.814728 0.962820 6.885198 7.162670 2.594689 3.104685 6.984783 1.608482 7.896870 8.704410 7.142631 6.486199 0.000000 3.300664 2.059943 4.051300 4.287191 3.633472 3.148469 5.340317 7.163527 7.040772 1.561758 6.152371 6.410624 2.991833 3.615668 6.185752 2.138066 7.147409 7.994373 6.289238 5.662534 0.966868 0.000000 2.095044 3.011875 3.064648 2.365360 0.964772 1.749425 4.344726 5.581163 7.781780 5.288751 5.126206 5.964643 2.928130 3.558292 5.021827 3.508182 7.367194 8.089814 5.014509 4.187783 4.543941 4.295108 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5809,-.5403,-.091;-1.0926,.2598,.9143;.2897,.2194,-.9162;.0975,-1.6609,.4056;-1.7076,-1.0449,-.9559;-2.6829,-.4811,-.9758;1.9084,.2262,-.883;3.3271,-2.4803,1.1673;4.1478,2.7401,.6262;-4.1604,1.7676,1.9421;2.8686,.0549,-.7017;3.3682,.9,-.4587;-3.7957,.159,-.9358;-4.0357,.67,-1.7174;2.929,-.6849,.0252;-3.8406,.7493,-.1274;4.1954,2.1772,-.1544;4.8705,2.5399,-.7392;2.7648,-1.7035,1.0717;1.8359,-1.9865,1.1057;-3.5628,1.6073,1.2044;-2.6957,1.3776,1.5655;-1.8207,-2.0028,-.9356; 1.2502334 0.3831754 0.3449939 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= 298 RedAO= T EigKep= 2.41D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902174667917 -783.902174668 1 7.815400299916e+02 -3.155007473178e+03 9.355521410243e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT34.200S Wed Jun 28 10:36:21 2023 -24.79166 -24.78851 -24.77850 -19.34070 -19.30959 -19.30439 -19.29658 -19.29131 -19.26819 -7.00959 -1.34618 -1.30431 -1.29917 -1.24473 -1.20970 -1.19218 -1.18384 -1.17787 -1.15416 -0.76038 -0.74924 -0.73766 -0.72922 -0.71476 -0.70834 -0.70642 -0.68545 -0.66789 -0.64985 -0.64026 -0.59958 -0.58667 -0.56749 -0.56149 -0.55470 -0.55061 -0.54120 -0.53698 -0.53075 -0.51917 -0.51154 -0.49723 -0.49642 -0.49170 -0.48968 -0.46233 -0.13435 -0.12157 -0.10657 -0.09113 -0.07355 -0.06525 -0.04779 -0.03275 -0.02902 -0.02466 -0.00705 -0.00362 0.00787 0.00997 0.01667 0.02607 0.03188 0.03690 0.03948 0.05095 0.05652 0.05832 0.06566 0.06682 0.07619 0.08171 0.08507 0.08804 0.09580 0.10350 0.10914 0.12646 0.13044 0.13540 0.13998 0.14390 0.14999 0.15168 0.16541 0.17444 0.17556 0.19112 0.19680 0.20245 0.20908 0.21608 0.22833 0.23452 0.25255 0.26244 0.27862 0.30905 0.32026 0.34254 0.34648 0.35129 0.36087 0.36908 0.37302 0.38276 0.38695 0.39167 0.40538 0.41062 0.41893 0.43141 0.43605 0.44619 0.47359 0.48652 0.51193 0.51709 0.52517 0.63900 0.74785 0.75656 0.78151 0.79181 0.80529 0.81668 0.82230 0.82962 0.84796 0.86756 0.87401 0.87865 0.88547 0.89484 0.90582 0.91306 0.92965 0.94672 0.96104 1.02107 1.05939 1.07382 1.09212 1.10935 1.12150 1.13719 1.15426 1.17188 1.18289 1.20550 1.21098 1.22219 1.23589 1.24111 1.24818 1.26716 1.27075 1.28091 1.28670 1.29986 1.30105 1.31202 1.32623 1.33272 1.33834 1.34905 1.36434 1.37792 1.40230 1.42165 1.44359 1.46613 1.48608 1.50694 1.52770 1.59820 1.61797 1.63142 1.65950 1.72403 1.74898 1.76371 1.81184 1.82917 1.84051 1.86406 1.86984 1.88560 1.89317 1.90407 1.92069 1.94221 1.94990 2.03557 2.05805 2.08060 2.10545 2.12475 2.15401 2.16784 2.18505 2.19446 2.25722 2.29657 2.32634 2.36274 2.38964 2.42966 2.45729 2.50046 2.51714 2.54611 2.58298 2.58956 2.61810 2.68580 2.88965 2.95930 2.97048 2.98504 2.99826 3.02178 3.03412 3.03723 3.08265 3.11335 3.13363 3.14271 3.15298 3.16761 3.18881 3.20042 3.31552 3.47758 3.51131 3.52611 3.55675 3.57530 3.62887 3.63842 3.65283 3.66952 3.67758 3.67982 3.68870 3.69463 3.70710 3.71260 3.72726 3.74123 3.74711 3.76363 3.78261 3.83860 3.88661 3.95879 4.10257 4.11537 4.23616 4.51720 4.53711 4.76724 4.79824 4.81834 4.84111 4.87793 4.89207 5.12897 5.14471 5.20329 5.21855 5.34813 5.46125 5.47836 5.50036 5.54149 5.58436 5.66226 5.77495 6.15823 6.19206 6.20731 6.26547 6.29128 6.34058 6.41901 6.47494 6.52428 14.40779 49.68057 49.71933 49.72179 49.74294 49.75366 49.77582 66.68472 66.69703 66.70428 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 B F F F O H H H H H O H O H H H O H O H O H H 1.031744 -0.377991 -0.390089 -0.468377 -0.802351 0.602937 0.395973 0.326847 0.324462 0.318653 -0.614014 0.558067 -0.657514 0.316697 0.482379 0.456066 -0.635909 0.329313 -0.596402 0.339228 -0.611685 0.326440 0.345525 1.00000 3.5102 1.6243 0.2538 3.8761 17.2033 -32.2667 -49.0832 6.7261 1.7947 1.1043 38.5855 -10.8845 -27.7010 6.7261 1.7947 1.1043 93.4257 -0.3656 7.4388 73.5277 102.9976 3.7154 -31.4215 15.0093 13.3199 -25.7821 -1234.2543 -426.0832 -270.3264 190.0684 -79.6511 123.9479 -3.5558 -24.5066 13.2680 -83.1660 -283.5460 -102.5007 -20.3820 29.6493 -40.4657 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF10 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021747 RMSD=8.457e-09 Dipole=0.798667,1.221622,0.44199 Quadrupole=12.9005228,4.9249588,-17.8254816,17.826432,6.2515466,8.5256782 PG=C01 [X(B1F3H13O6)] 0 -0.2504407608 -0.8424285809 -0.2018695828 0 -1.1453416601 -0.7137314287 0.8446020028 0 0.0814152973 0.4398895908 -0.7134050686 0 0.9184155525 -1.5196207029 0.1693964164 0 -0.8895688243 -1.6292767872 -1.3174120646 0 -2.0131993625 -1.6801835983 -1.383168513 0 1.4280139243 1.2897898197 -0.4208500859 0 4.0439298606 -0.6745520802 1.2643044834 0 1.8733144692 4.1337271328 1.8870006453 0 -4.5636812362 -1.3624353221 1.6413462773 0 2.3187412155 1.6111485686 -0.1249546848 0 2.2643495331 2.4998752199 0.3545324055 0 -3.2952275536 -1.7564510638 -1.3981610415 0 -3.7550146407 -1.2721024978 -2.0936128949 0 2.7558436218 0.8600484295 0.4443265721 0 -3.6796766552 -1.502982376 -0.5082774062 0 2.2441718272 3.8970072882 1.029758951 0 2.6244211347 4.6936002134 0.6423825617 0 3.15004221 -0.3157935531 1.2327674967 0 2.5292994468 -1.0435446054 1.0619317661 0 -3.9563260157 -0.9930795316 0.9919485373 0 -3.11620735 -0.8133202288 1.4354802438 0 -0.4577836455 -2.4720308801 -1.5021056796 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2504,-.8424,-.2019;-1.1453,-.7137,.8446;.0814,.4399,-.7134;.9184,-1.5196,.1694;-.8896,-1.6293,-1.3174;-2.0132,-1.6802,-1.3832;1.428,1.2898,-.4209;4.0439,-.6746,1.2643;1.8733,4.1337,1.887;-4.5637,-1.3624,1.6413;2.3187,1.6111,-.125;2.2643,2.4999,.3545;-3.2952,-1.7565,-1.3982;-3.755,-1.2721,-2.0936;2.7558,.86,.4443;-3.6797,-1.503,-.5083;2.2442,3.897,1.0298;2.6244,4.6936,.6424;3.15,-.3158,1.2328;2.5293,-1.0435,1.0619;-3.9563,-.9931,.9919;-3.1162,-.8133,1.4355;-.4578,-2.472,-1.5021; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF10 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 654.0324778634 23 23 23 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) -0.0193503694 0.000000 1.382936 0.000000 1.419907 2.294158 0.000000 1.400947 2.316129 2.306423 0.000000 1.507332 2.361768 2.364124 2.343380 0.000000 2.281363 2.578792 3.054620 3.321235 1.126704 0.000000 2.722410 3.498232 1.619026 2.915625 3.833531 4.646369 0.000000 4.540866 5.206364 4.566710 3.417865 5.649440 6.686496 3.679864 0.000000 5.799641 5.804889 4.859779 5.985177 7.149406 7.720140 3.689505 5.312144 0.000000 4.719311 3.569407 5.510912 5.678444 4.724887 3.969082 6.869306 8.643281 8.467766 0.000000 3.553400 4.283104 2.593019 3.442277 4.713339 5.584056 0.992079 3.182883 3.257264 7.702581 0.000000 4.219567 4.710990 3.185786 4.242895 5.458250 6.228155 1.662823 3.751210 2.273948 7.949549 1.011287 0.000000 3.396657 3.277081 4.085893 4.502012 2.410371 1.284382 5.704711 7.881780 8.497077 3.317051 6.669215 7.217835 0.000000 4.005665 3.969292 4.422000 5.198406 2.990124 1.924885 6.018738 8.512121 8.760500 3.822567 7.005659 7.513586 0.964184 0.000000 3.514789 4.225666 2.944392 3.019032 4.752841 5.704059 1.642054 2.164839 3.684717 7.742592 1.038889 1.714252 6.845166 7.306058 0.000000 3.505692 2.979271 4.238236 4.647792 2.907809 1.890498 5.822003 7.967587 8.267137 2.328540 6.769473 7.217947 1.001968 1.603830 6.921509 0.000000 5.495658 5.725556 4.434839 5.642492 6.772692 7.419736 3.093212 4.918668 0.963553 8.624537 2.562045 1.551875 8.278969 8.512660 3.134910 8.161950 0.000000 6.294856 6.594789 5.138005 6.460517 7.494511 8.138520 3.761353 5.587383 1.557785 9.452106 3.191200 2.241637 8.989395 9.152731 3.840914 8.914219 0.963956 0.000000 3.728111 4.331206 3.711484 2.749566 4.954504 5.946742 2.877105 0.963710 4.675071 7.795122 2.499515 3.079568 7.109063 7.723933 1.469570 7.147427 4.313873 5.071376 0.000000 3.060163 3.695808 3.368165 1.902161 4.206307 5.197896 2.975890 1.572010 5.283483 7.123748 2.915550 3.623042 6.362814 7.035787 2.014057 6.420905 4.948877 5.753251 0.971663 0.000000 3.896342 2.828671 4.611397 4.971614 3.891387 3.144683 6.016528 8.011225 7.814728 0.962820 6.885198 7.162670 2.594689 3.104685 6.984783 1.608482 7.896870 8.704410 7.142631 6.486199 0.000000 3.300664 2.059943 4.051300 4.287191 3.633472 3.148469 5.340317 7.163527 7.040772 1.561758 6.152371 6.410624 2.991833 3.615668 6.185752 2.138066 7.147409 7.994373 6.289238 5.662534 0.966868 0.000000 2.095044 3.011875 3.064648 2.365360 0.964772 1.749425 4.344726 5.581163 7.781780 5.288751 5.126206 5.964643 2.928130 3.558292 5.021827 3.508182 7.367194 8.089814 5.014509 4.187783 4.543941 4.295108 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5809,-.5403,-.091;-1.0926,.2598,.9143;.2897,.2194,-.9162;.0975,-1.6609,.4056;-1.7076,-1.0449,-.9559;-2.6829,-.4811,-.9758;1.9084,.2262,-.883;3.3271,-2.4803,1.1673;4.1478,2.7401,.6262;-4.1604,1.7676,1.9421;2.8686,.0549,-.7017;3.3682,.9,-.4587;-3.7957,.159,-.9358;-4.0357,.67,-1.7174;2.929,-.6849,.0252;-3.8406,.7493,-.1274;4.1954,2.1772,-.1544;4.8705,2.5399,-.7392;2.7648,-1.7035,1.0717;1.8359,-1.9865,1.1057;-3.5628,1.6073,1.2044;-2.6957,1.3776,1.5655;-1.8207,-2.0028,-.9356; 1.2502334 0.3831754 0.3449939 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= 298 RedAO= T EigKep= 2.41D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902174667917 -783.902174668 1 7.815400299916e+02 -3.155007473178e+03 9.355521410243e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT855.600S Wed Jun 28 10:38:24 2023 -24.79166 -24.78851 -24.77850 -19.34070 -19.30959 -19.30439 -19.29658 -19.29131 -19.26819 -7.00959 -1.34618 -1.30431 -1.29917 -1.24473 -1.20970 -1.19218 -1.18384 -1.17787 -1.15416 -0.76038 -0.74924 -0.73766 -0.72922 -0.71476 -0.70834 -0.70642 -0.68545 -0.66789 -0.64985 -0.64026 -0.59958 -0.58667 -0.56749 -0.56149 -0.55470 -0.55061 -0.54120 -0.53698 -0.53075 -0.51917 -0.51154 -0.49723 -0.49642 -0.49170 -0.48968 -0.46233 -0.13435 -0.12157 -0.10657 -0.09113 -0.07355 -0.06525 -0.04779 -0.03275 -0.02902 -0.02466 -0.00705 -0.00362 0.00787 0.00997 0.01667 0.02607 0.03188 0.03690 0.03948 0.05095 0.05652 0.05832 0.06566 0.06682 0.07619 0.08171 0.08507 0.08804 0.09580 0.10350 0.10914 0.12646 0.13044 0.13540 0.13998 0.14390 0.14999 0.15168 0.16541 0.17444 0.17556 0.19112 0.19680 0.20245 0.20908 0.21608 0.22833 0.23452 0.25255 0.26244 0.27862 0.30905 0.32026 0.34254 0.34648 0.35129 0.36087 0.36908 0.37302 0.38276 0.38695 0.39167 0.40538 0.41062 0.41893 0.43141 0.43605 0.44619 0.47359 0.48652 0.51193 0.51709 0.52517 0.63900 0.74785 0.75656 0.78151 0.79181 0.80529 0.81668 0.82230 0.82962 0.84796 0.86756 0.87401 0.87865 0.88547 0.89484 0.90582 0.91306 0.92965 0.94672 0.96104 1.02107 1.05939 1.07382 1.09212 1.10935 1.12150 1.13719 1.15426 1.17188 1.18289 1.20550 1.21098 1.22219 1.23589 1.24111 1.24818 1.26716 1.27075 1.28091 1.28670 1.29986 1.30105 1.31202 1.32623 1.33272 1.33834 1.34905 1.36434 1.37792 1.40230 1.42165 1.44359 1.46613 1.48608 1.50694 1.52770 1.59820 1.61797 1.63142 1.65950 1.72403 1.74898 1.76371 1.81184 1.82917 1.84051 1.86406 1.86984 1.88560 1.89317 1.90407 1.92069 1.94221 1.94990 2.03557 2.05805 2.08060 2.10545 2.12475 2.15401 2.16784 2.18505 2.19446 2.25722 2.29657 2.32634 2.36274 2.38964 2.42966 2.45729 2.50046 2.51714 2.54611 2.58298 2.58956 2.61810 2.68580 2.88965 2.95930 2.97048 2.98504 2.99826 3.02178 3.03412 3.03723 3.08265 3.11335 3.13363 3.14271 3.15298 3.16761 3.18881 3.20042 3.31552 3.47758 3.51131 3.52611 3.55675 3.57530 3.62887 3.63842 3.65283 3.66952 3.67758 3.67982 3.68870 3.69463 3.70710 3.71260 3.72726 3.74123 3.74711 3.76363 3.78261 3.83860 3.88661 3.95879 4.10257 4.11537 4.23616 4.51720 4.53711 4.76724 4.79824 4.81834 4.84111 4.87793 4.89207 5.12897 5.14471 5.20329 5.21855 5.34813 5.46125 5.47836 5.50036 5.54149 5.58436 5.66226 5.77495 6.15823 6.19206 6.20731 6.26547 6.29128 6.34058 6.41901 6.47494 6.52428 14.40779 49.68057 49.71933 49.72179 49.74294 49.75366 49.77582 66.68472 66.69703 66.70428 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 B F F F O H H H H H O H O H H H O H O H O H H 1.031744 -0.377991 -0.390089 -0.468377 -0.802351 0.602937 0.395973 0.326847 0.324462 0.318653 -0.614014 0.558067 -0.657514 0.316697 0.482379 0.456066 -0.635909 0.329313 -0.596402 0.339228 -0.611685 0.326440 0.345525 1.00000 3.5102 1.6243 0.2538 3.8761 17.2033 -32.2667 -49.0832 6.7261 1.7947 1.1043 38.5855 -10.8845 -27.7010 6.7261 1.7947 1.1043 93.4257 -0.3656 7.4388 73.5277 102.9976 3.7154 -31.4215 15.0093 13.3199 -25.7821 -1234.2543 -426.0832 -270.3264 190.0684 -79.6511 123.9479 -3.5558 -24.5066 13.2680 -83.1660 -283.5460 -102.5007 -20.3820 29.6493 -40.4657 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF10 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021747 RMSD=8.457e-09 Dipole=0.798667,1.221622,0.44199 Quadrupole=12.9005228,4.9249588,-17.8254816,17.826432,6.2515466,8.5256782 PG=C01 [X(B1F3H13O6)] 0 -0.2504407608 -0.8424285809 -0.2018695828 0 -1.1453416601 -0.7137314287 0.8446020028 0 0.0814152973 0.4398895908 -0.7134050686 0 0.9184155525 -1.5196207029 0.1693964164 0 -0.8895688243 -1.6292767872 -1.3174120646 0 -2.0131993625 -1.6801835983 -1.383168513 0 1.4280139243 1.2897898197 -0.4208500859 0 4.0439298606 -0.6745520802 1.2643044834 0 1.8733144692 4.1337271328 1.8870006453 0 -4.5636812362 -1.3624353221 1.6413462773 0 2.3187412155 1.6111485686 -0.1249546848 0 2.2643495331 2.4998752199 0.3545324055 0 -3.2952275536 -1.7564510638 -1.3981610415 0 -3.7550146407 -1.2721024978 -2.0936128949 0 2.7558436218 0.8600484295 0.4443265721 0 -3.6796766552 -1.502982376 -0.5082774062 0 2.2441718272 3.8970072882 1.029758951 0 2.6244211347 4.6936002134 0.6423825617 0 3.15004221 -0.3157935531 1.2327674967 0 2.5292994468 -1.0435446054 1.0619317661 0 -3.9563260157 -0.9930795316 0.9919485373 0 -3.11620735 -0.8133202288 1.4354802438 0 -0.4577836455 -2.4720308801 -1.5021056796 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2504,-.8424,-.2019;-1.1453,-.7137,.8446;.0814,.4399,-.7134;.9184,-1.5196,.1694;-.8896,-1.6293,-1.3174;-2.0132,-1.6802,-1.3832;1.428,1.2898,-.4209;4.0439,-.6746,1.2643;1.8733,4.1337,1.887;-4.5637,-1.3624,1.6413;2.3187,1.6111,-.125;2.2643,2.4999,.3545;-3.2952,-1.7565,-1.3982;-3.755,-1.2721,-2.0936;2.7558,.86,.4443;-3.6797,-1.503,-.5083;2.2442,3.897,1.0298;2.6244,4.6936,.6424;3.15,-.3158,1.2328;2.5293,-1.0435,1.0619;-3.9563,-.9931,.9919;-3.1162,-.8133,1.4355;-.4578,-2.472,-1.5021; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF10 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 654.0324778634 23 23 23 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) -0.0193503694 0.000000 1.382936 0.000000 1.419907 2.294158 0.000000 1.400947 2.316129 2.306423 0.000000 1.507332 2.361768 2.364124 2.343380 0.000000 2.281363 2.578792 3.054620 3.321235 1.126704 0.000000 2.722410 3.498232 1.619026 2.915625 3.833531 4.646369 0.000000 4.540866 5.206364 4.566710 3.417865 5.649440 6.686496 3.679864 0.000000 5.799641 5.804889 4.859779 5.985177 7.149406 7.720140 3.689505 5.312144 0.000000 4.719311 3.569407 5.510912 5.678444 4.724887 3.969082 6.869306 8.643281 8.467766 0.000000 3.553400 4.283104 2.593019 3.442277 4.713339 5.584056 0.992079 3.182883 3.257264 7.702581 0.000000 4.219567 4.710990 3.185786 4.242895 5.458250 6.228155 1.662823 3.751210 2.273948 7.949549 1.011287 0.000000 3.396657 3.277081 4.085893 4.502012 2.410371 1.284382 5.704711 7.881780 8.497077 3.317051 6.669215 7.217835 0.000000 4.005665 3.969292 4.422000 5.198406 2.990124 1.924885 6.018738 8.512121 8.760500 3.822567 7.005659 7.513586 0.964184 0.000000 3.514789 4.225666 2.944392 3.019032 4.752841 5.704059 1.642054 2.164839 3.684717 7.742592 1.038889 1.714252 6.845166 7.306058 0.000000 3.505692 2.979271 4.238236 4.647792 2.907809 1.890498 5.822003 7.967587 8.267137 2.328540 6.769473 7.217947 1.001968 1.603830 6.921509 0.000000 5.495658 5.725556 4.434839 5.642492 6.772692 7.419736 3.093212 4.918668 0.963553 8.624537 2.562045 1.551875 8.278969 8.512660 3.134910 8.161950 0.000000 6.294856 6.594789 5.138005 6.460517 7.494511 8.138520 3.761353 5.587383 1.557785 9.452106 3.191200 2.241637 8.989395 9.152731 3.840914 8.914219 0.963956 0.000000 3.728111 4.331206 3.711484 2.749566 4.954504 5.946742 2.877105 0.963710 4.675071 7.795122 2.499515 3.079568 7.109063 7.723933 1.469570 7.147427 4.313873 5.071376 0.000000 3.060163 3.695808 3.368165 1.902161 4.206307 5.197896 2.975890 1.572010 5.283483 7.123748 2.915550 3.623042 6.362814 7.035787 2.014057 6.420905 4.948877 5.753251 0.971663 0.000000 3.896342 2.828671 4.611397 4.971614 3.891387 3.144683 6.016528 8.011225 7.814728 0.962820 6.885198 7.162670 2.594689 3.104685 6.984783 1.608482 7.896870 8.704410 7.142631 6.486199 0.000000 3.300664 2.059943 4.051300 4.287191 3.633472 3.148469 5.340317 7.163527 7.040772 1.561758 6.152371 6.410624 2.991833 3.615668 6.185752 2.138066 7.147409 7.994373 6.289238 5.662534 0.966868 0.000000 2.095044 3.011875 3.064648 2.365360 0.964772 1.749425 4.344726 5.581163 7.781780 5.288751 5.126206 5.964643 2.928130 3.558292 5.021827 3.508182 7.367194 8.089814 5.014509 4.187783 4.543941 4.295108 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5809,-.5403,-.091;-1.0926,.2598,.9143;.2897,.2194,-.9162;.0975,-1.6609,.4056;-1.7076,-1.0449,-.9559;-2.6829,-.4811,-.9758;1.9084,.2262,-.883;3.3271,-2.4803,1.1673;4.1478,2.7401,.6262;-4.1604,1.7676,1.9421;2.8686,.0549,-.7017;3.3682,.9,-.4587;-3.7957,.159,-.9358;-4.0357,.67,-1.7174;2.929,-.6849,.0252;-3.8406,.7493,-.1274;4.1954,2.1772,-.1544;4.8705,2.5399,-.7392;2.7648,-1.7035,1.0717;1.8359,-1.9865,1.1057;-3.5628,1.6073,1.2044;-2.6957,1.3776,1.5655;-1.8207,-2.0028,-.9356; 1.2502334 0.3831754 0.3449939 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= 507 RedAO= T EigKep= 4.02D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907503737987 -783.925961444458 -0.018457706471 -783.944583295995 -0.018621851537 -783.944764268128 -0.000180972133 -783.944776457034 -0.000012188906 -783.944777442277 -0.000000985243 -783.944777492823 -0.000000050546 -783.944777502249 -0.000000009426 -783.944777502303 -0.000000000054 -783.944777502 9 7.814142780525e+02 -3.155136824872e+03 9.357646418230e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT843.800S Wed Jun 28 10:40:10 2023 -24.79001 -24.78577 -24.77609 -19.33974 -19.30745 -19.30379 -19.29580 -19.29071 -19.26745 -6.99845 -1.34186 -1.30088 -1.29526 -1.24297 -1.20721 -1.19076 -1.18197 -1.17590 -1.15231 -0.75814 -0.74694 -0.73487 -0.72606 -0.71318 -0.70631 -0.70447 -0.68298 -0.66474 -0.64651 -0.63685 -0.59877 -0.58523 -0.56668 -0.55976 -0.55321 -0.54986 -0.54066 -0.53631 -0.52948 -0.51826 -0.51050 -0.49730 -0.49646 -0.49178 -0.48967 -0.46251 -0.13427 -0.12171 -0.10657 -0.09124 -0.07398 -0.06627 -0.04880 -0.03365 -0.03016 -0.02572 -0.00881 -0.00512 0.00591 0.00834 0.01398 0.02526 0.02943 0.03534 0.03697 0.04928 0.05359 0.05445 0.06239 0.06407 0.07414 0.07851 0.08296 0.08445 0.09140 0.09790 0.10294 0.12113 0.12731 0.12983 0.13641 0.14062 0.14531 0.14778 0.16110 0.16793 0.17084 0.18201 0.19157 0.19559 0.20074 0.20516 0.21442 0.22689 0.24229 0.25037 0.26849 0.27311 0.28554 0.29339 0.29990 0.32506 0.33063 0.33634 0.33972 0.34959 0.35163 0.35761 0.36649 0.37727 0.37871 0.38622 0.38880 0.39480 0.40549 0.43541 0.44433 0.45056 0.46843 0.47164 0.47775 0.48183 0.50374 0.50919 0.52429 0.53420 0.55467 0.56025 0.57024 0.58488 0.59504 0.60233 0.61382 0.62948 0.65557 0.66112 0.66311 0.67220 0.68519 0.69653 0.71208 0.72225 0.73072 0.74044 0.74542 0.74852 0.75559 0.77817 0.78773 0.81760 0.82504 0.84247 0.84458 0.84925 0.85214 0.86204 0.87583 0.88419 0.89927 0.90171 0.91089 0.92067 0.93361 0.93910 0.95054 0.96391 0.96505 0.98288 0.99586 1.00401 1.01089 1.01935 1.02772 1.02837 1.04515 1.05541 1.05766 1.07222 1.07868 1.08143 1.09225 1.09532 1.10696 1.11277 1.12268 1.13334 1.14335 1.16262 1.16548 1.18515 1.19686 1.20720 1.21250 1.22404 1.22735 1.24235 1.24578 1.26402 1.27391 1.27581 1.28687 1.29444 1.30221 1.31704 1.32819 1.33781 1.35208 1.36368 1.37101 1.38051 1.39726 1.41818 1.42231 1.43180 1.44616 1.45748 1.46323 1.47338 1.49399 1.52189 1.52494 1.53854 1.54377 1.56410 1.58231 1.59729 1.61089 1.63719 1.65654 1.67864 1.68159 1.69759 1.72829 1.75869 1.79031 1.79649 1.83265 1.85589 1.92157 1.94505 1.97714 2.01953 2.04660 2.08692 2.10573 2.11519 2.15666 2.20118 2.22030 2.34499 2.35623 2.43930 2.48131 2.52183 2.53513 2.55601 2.58354 2.59177 2.61043 2.61542 2.63413 2.64493 2.65663 2.66998 2.72354 2.76356 2.77032 2.80945 2.84262 2.89153 2.90039 2.95733 2.97311 3.01209 3.02770 3.05845 3.08399 3.09030 3.11269 3.12221 3.12669 3.14001 3.16513 3.17095 3.17517 3.19258 3.21973 3.23699 3.24589 3.25959 3.27221 3.27972 3.28894 3.29521 3.30962 3.33973 3.34817 3.36575 3.37942 3.38432 3.41678 3.44857 3.54080 3.61258 3.62350 3.66497 3.66796 3.67388 3.77421 3.80817 3.82166 3.82876 3.83938 3.85019 3.85154 3.92474 3.93634 3.93999 3.95058 3.97209 4.01008 4.08198 4.09845 4.13714 4.17823 4.18684 4.19093 4.20214 4.23670 4.34302 4.41319 4.44894 4.46795 4.50029 4.50642 4.52358 4.53485 4.54215 4.55620 4.57099 4.58652 4.59419 4.62057 4.62460 4.63816 4.65719 4.69249 4.70231 4.72646 4.73590 4.77629 4.79291 4.81241 4.82076 4.83135 4.84032 4.87690 4.91102 4.93045 4.94458 4.96295 4.97196 4.97892 4.99419 4.99878 5.02917 5.04818 5.06876 5.06903 5.07030 5.08119 5.08991 5.10067 5.10778 5.12336 5.13566 5.14403 5.18307 5.19173 5.21744 5.25198 5.26262 5.28831 5.29692 5.30386 5.30583 5.32172 5.33862 5.38276 5.38663 5.39287 5.40671 5.42668 5.45686 5.46729 5.47176 5.53238 5.56659 5.57491 5.59500 5.61075 5.62679 5.64178 5.64942 5.65329 5.69404 5.69768 5.79225 5.98660 6.23943 6.32565 6.33938 6.37630 6.43963 6.44973 6.50765 6.51253 6.51882 6.52071 6.53520 6.54307 6.56073 6.58737 6.59356 6.62056 6.64491 6.68411 6.74414 6.75097 6.77035 6.79760 6.83537 6.84818 6.85465 6.86279 6.86769 6.89165 6.90357 6.91678 6.96506 6.97638 7.02589 7.04560 7.10293 7.20780 7.24189 7.28580 7.31850 7.34163 7.58137 7.89252 7.91422 14.16136 14.17426 14.20349 14.22073 14.22863 14.23360 14.24535 14.25535 14.26951 14.27844 14.29023 14.29875 14.30898 14.31458 14.31561 14.33406 14.37562 14.43336 14.52070 14.52571 14.53042 14.54617 14.61865 14.67105 14.75757 14.80319 14.84805 14.89793 14.92263 14.93861 15.86655 19.20140 19.21857 19.22307 19.22911 19.23998 19.25015 19.26254 19.31218 19.34856 19.37339 19.40589 19.44054 19.46678 19.49846 19.52769 49.79141 49.83871 49.84701 49.88708 49.89141 49.99281 66.84616 66.93068 66.95474 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 B F F F O H H H H H O H O H H H O H O H O H H 1.117522 -0.384962 -0.428496 -0.433228 -0.839931 0.680711 0.404633 0.268670 0.252462 0.264831 -0.671509 0.558258 -0.678233 0.257061 0.575106 0.499628 -0.494862 0.258386 -0.594955 0.364415 -0.584120 0.343963 0.264651 1.00000 3.4748 1.6374 0.1592 3.8446 17.5019 -32.3898 -48.7473 6.4839 1.9379 1.0349 38.7136 -11.1781 -27.5356 6.4839 1.9379 1.0349 90.6761 -0.0985 6.8565 71.0139 101.0409 2.8918 -29.9566 14.5608 13.0179 -25.6260 -1225.3462 -428.6569 -270.1476 182.1686 -77.2233 119.2375 -3.1810 -22.8185 12.4362 -88.3038 -283.3098 -103.2475 -20.2613 28.7490 -39.4537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF10 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9447775 RMSD=8.453e-09 Dipole=0.7852388,1.2277958,0.4047409 Quadrupole=13.0598796,4.6538681,-17.7137478,17.8669484,6.3842847,8.4395392 PG=C01 [X(B1F3H13O6)] 0 -0.2504407608 -0.8424285809 -0.2018695828 0 -1.1453416601 -0.7137314287 0.8446020028 0 0.0814152973 0.4398895908 -0.7134050686 0 0.9184155525 -1.5196207029 0.1693964164 0 -0.8895688243 -1.6292767872 -1.3174120646 0 -2.0131993625 -1.6801835983 -1.383168513 0 1.4280139243 1.2897898197 -0.4208500859 0 4.0439298606 -0.6745520802 1.2643044834 0 1.8733144692 4.1337271328 1.8870006453 0 -4.5636812362 -1.3624353221 1.6413462773 0 2.3187412155 1.6111485686 -0.1249546848 0 2.2643495331 2.4998752199 0.3545324055 0 -3.2952275536 -1.7564510638 -1.3981610415 0 -3.7550146407 -1.2721024978 -2.0936128949 0 2.7558436218 0.8600484295 0.4443265721 0 -3.6796766552 -1.502982376 -0.5082774062 0 2.2441718272 3.8970072882 1.029758951 0 2.6244211347 4.6936002134 0.6423825617 0 3.15004221 -0.3157935531 1.2327674967 0 2.5292994468 -1.0435446054 1.0619317661 0 -3.9563260157 -0.9930795316 0.9919485373 0 -3.11620735 -0.8133202288 1.4354802438 0 -0.4577836455 -2.4720308801 -1.5021056796