Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF49 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:.4389,-.4307,-.0188;-.8277,-.4404,-.6748;1.1321,.7039,-.3605;.2218,-.528,1.3496;1.2109,-1.6157,-.4918;-1.9592,.5132,-.2397;2.2961,-1.5025,-.9799;4.9197,1.2004,-.4549;-.9812,.7094,2.57;-5.6686,.9618,-.4442;3.38,-1.3713,-1.4498;3.3981,-1.5364,-2.3994;-2.6416,1.087,.2118;-2.3926,1.1437,1.2165;3.7465,-.4398,-1.2758;-3.5861,.7496,.0533;-1.8278,1.1746,2.5721;-2.3298,.8538,3.3266;4.1706,1.0097,-1.0259;3.434,1.5478,-.7188;-5.0357,.3064,-.1354;-5.2605,-.5241,-.5649;1.0953,-2.4163,.0307; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141313/Gau-25637.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141313/" 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/ CONF49 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 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4264 1.3728 1.3889 1.4913 1.5423 1.1953 0.963 0.9995 1.1886 0.961 0.9661 0.9619 0.964 1.016 1.0367 1.0153 1.4688 1.5308 1.5275 0.9613 0.9625 0.9616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.8445 108.2923 107.9616 112.4625 108.4452 109.7388 121.1638 121.6183 115.2411 114.1565 112.8109 111.2496 108.6002 107.7748 111.9557 113.142 108.9518 107.3713 121.1002 120.0575 107.2205 111.6828 117.7974 106.9256 121.8414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 18 9 20 1 1 18 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.9148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.9406 171.3801 175.5503 178.3741 182.8757 179.4178 177.7775 182.6004 176.8154 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -72.2047 50.965 169.722 124.3739 -90.3875 5.4067 150.6452 -117.7952 27.4434 -29.2805 -151.4469 -108.8346 13.431 106.0403 -131.694 114.1043 -12.2839 -122.8275 110.7844 4.9041 -119.189 128.4643 4.3713 -128.8798 7.4114 108.4498 -115.259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 651.9320509595 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= 2.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 62 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00067 0.00139 0.00192 0.00230 0.00354 0.00411 0.00615 0.01024 0.01066 0.01370 0.01568 0.01792 0.02040 0.02162 0.02480 0.02630 0.03018 0.03264 0.03492 0.03801 0.03981 0.04748 0.05229 0.06248 0.06710 0.07038 0.08871 0.10185 0.10767 0.11459 0.11685 0.12083 0.12971 0.13455 0.13639 0.15150 0.15266 0.15457 0.16061 0.16445 0.17565 0.20707 0.24352 0.28555 0.30823 0.38213 0.40578 0.42643 0.43844 0.44648 0.46713 0.48197 0.54499 0.54676 0.54866 0.55057 0.55103 0.55291 0.56357 0.62808 0.70048 1.80479 -6.10769477e-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 2.68216 2.61652 2.64718 2.84566 3.08024 2.13275 1.82352 1.87340 2.42295 1.81942 1.83730 1.82162 1.82209 1.89427 1.96604 1.91169 2.76759 3.03506 2.93077 1.82113 1.82715 1.82094 1.91595 1.91793 1.87804 1.95957 1.91641 1.87378 2.19078 2.07624 1.98742 1.97745 2.04101 1.93659 1.90695 1.87803 1.95839 1.98068 1.92073 1.89714 2.16695 2.24000 1.88660 1.91960 2.17034 1.88194 2.22916 2.86663 3.09892 2.98170 2.91640 3.15593 3.13643 3.11552 3.18600 3.15828 3.06586 -1.47024 0.69305 2.72801 1.64161 -2.23882 -0.44302 1.95972 -2.57793 -0.17518 -0.31365 -2.43916 -1.90618 0.29610 1.99198 -2.08893 2.36473 0.04089 -1.69767 2.26167 0.03660 2.30186 2.16959 -1.84834 -1.96205 1.25724 2.16128 -0.90262 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00005 -0.00009 0.00000 -0.00001 0.00012 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00005 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00003 -0.00002 0.00000 -0.00005 -0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00004 -0.00007 -0.00002 -0.00011 -0.00001 -0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00005 0.00000 -0.00003 0.00001 0.00004 0.00001 0.00001 -0.00014 -0.00013 -0.00017 -0.00035 -0.00046 -0.00037 -0.00049 -0.00035 -0.00047 0.00018 0.00022 0.00021 0.00011 0.00030 0.00020 -0.00028 0.00002 -0.00041 -0.00012 -0.00002 0.00008 -0.00006 0.00004 -0.00006 -0.00001 -0.00003 0.00003 0.00002 0.00001 0.00003 -0.00004 -0.00012 0.00021 -0.00000 0.00001 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00010 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00011 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00004 0.00007 -0.00009 0.00001 -0.00005 0.00003 -0.00001 -0.00000 0.00006 -0.00005 -0.00005 0.00000 -0.00005 -0.00006 -0.00002 0.00000 0.00000 -0.00001 -0.00012 -0.00015 -0.00014 -0.00005 0.00002 -0.00005 0.00002 -0.00005 0.00002 0.00009 0.00002 -0.00007 -0.00019 -0.00010 -0.00021 0.00001 0.00019 -0.00015 0.00002 0.00000 0.00004 0.00004 0.00008 0.00008 -0.00018 0.00004 -0.00022 -0.00000 -0.00001 0.00006 -0.00002 -0.00008 0.00011 0.00000 0.00001 -0.00007 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00000 0.00000 -0.00003 -0.00005 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00018 -0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00007 -0.00005 0.00011 -0.00016 -0.00001 -0.00015 0.00002 -0.00001 0.00000 0.00004 -0.00006 -0.00003 -0.00005 -0.00005 -0.00010 -0.00002 0.00005 0.00001 -0.00000 -0.00026 -0.00028 -0.00031 -0.00040 -0.00044 -0.00042 -0.00047 -0.00040 -0.00044 0.00026 0.00024 0.00014 -0.00008 0.00021 -0.00001 -0.00026 0.00021 -0.00057 -0.00010 -0.00002 0.00012 -0.00002 0.00012 0.00001 -0.00019 0.00001 -0.00019 2.68215 2.61651 2.64724 2.84564 3.08017 2.13286 1.82352 1.87341 2.42288 1.81943 1.83730 1.82162 1.82210 1.89430 1.96603 1.91170 2.76756 3.03500 2.93074 1.82114 1.82717 1.82094 1.91596 1.91794 1.87803 1.95954 1.91645 1.87376 2.19080 2.07625 1.98741 1.97743 2.04083 1.93654 1.90694 1.87803 1.95841 1.98066 1.92080 1.89710 2.16707 2.23985 1.88658 1.91945 2.17036 1.88193 2.22917 2.86667 3.09886 2.98167 2.91635 3.15589 3.13634 3.11550 3.18604 3.15828 3.06586 -1.47051 0.69277 2.72771 1.64121 -2.23927 -0.44345 1.95926 -2.57833 -0.17562 -0.31339 -2.43893 -1.90604 0.29602 1.99219 -2.08894 2.36447 0.04110 -1.69824 2.26157 0.03659 2.30198 2.16957 -1.84822 -1.96204 1.25705 2.16129 -0.90281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.001057 0.000340 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.984192e-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 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4193 1.3846 1.4008 1.5059 1.63 1.1286 0.965 0.9914 1.2822 0.9628 0.9723 0.964 0.9642 1.0024 1.0404 1.0116 1.4645 1.6061 1.5509 0.9637 0.9669 0.9636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.7761 109.889 107.6039 112.2749 109.8023 107.3599 125.5222 118.96 113.871 113.2995 116.9414 110.9587 109.2601 107.603 112.2078 113.4844 110.0499 108.6984 124.1574 128.3427 108.094 109.985 124.3512 107.8273 127.7217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 5 13 11 13 2 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 9 20 1 1 18 9 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.5552 170.8391 167.0972 180.8218 179.7043 178.5061 182.5442 180.9559 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -84.2388 39.7088 156.3036 94.0574 -128.2752 -25.3834 112.2839 -147.7044 -10.037 -17.971 -139.7538 -109.2162 16.9651 114.132 -119.6868 135.4893 2.3428 -97.2695 129.584 2.0972 131.8868 124.3084 -105.902 -112.4172 72.0344 123.8321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0192930441 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:.4389,-.4307,-.0188;-.8277,-.4404,-.6748;1.1321,.7039,-.3605;.2218,-.528,1.3496;1.2109,-1.6157,-.4918;-1.9592,.5132,-.2397;2.2961,-1.5025,-.9799;4.9197,1.2004,-.4549;-.9812,.7094,2.57;-5.6686,.9618,-.4442;3.38,-1.3713,-1.4498;3.3981,-1.5364,-2.3994;-2.6416,1.0869,.2118;-2.3926,1.1437,1.2165;3.7465,-.4398,-1.2758;-3.5861,.7496,.0533;-1.8278,1.1746,2.5721;-2.3298,.8538,3.3266;4.1706,1.0097,-1.0259;3.434,1.5478,-.7188;-5.0357,.3064,-.1354;-5.2605,-.524,-.5649;1.0953,-2.4163,.0307; 0.000000 1.426419 0.000000 1.372825 2.291033 0.000000 1.388918 2.281976 2.295821 0.000000 1.491300 2.360218 2.324682 2.356302 0.000000 2.586598 1.542348 3.099497 2.892556 3.826876 0.000000 2.349834 3.313491 2.570396 3.267843 1.195292 4.766369 0.000000 4.788315 5.980997 3.821137 5.321041 4.656936 6.916423 3.803234 0.000000 3.165161 3.445900 3.613028 2.113711 4.425604 2.981522 5.313650 6.649171 0.000000 6.278626 5.045145 6.806066 6.335131 7.346600 3.742014 8.354387 10.590926 5.578549 0.000000 3.403300 4.378518 3.247456 4.303703 2.383797 5.789807 1.188633 3.158196 6.285542 9.398424 0.000000 3.955596 4.693872 3.782958 5.016048 2.903301 6.129029 1.797405 3.685990 6.994056 9.605606 0.964021 0.000000 3.441835 2.531672 3.836071 3.478807 4.758309 0.999455 5.701490 7.591497 2.908684 3.099726 6.712962 7.083700 0.000000 3.467287 2.921552 3.886358 3.106047 4.849522 1.645039 5.814687 7.501044 2.003109 3.677396 6.837906 7.334150 1.036656 0.000000 3.538379 4.613440 2.996777 4.395869 2.902871 5.876713 1.822243 2.177270 6.201742 9.555034 1.016029 1.608254 6.734380 6.812262 0.000000 4.195113 3.091140 4.736533 4.220545 5.376145 1.669937 6.382785 8.532853 3.622253 2.151553 7.435299 7.747280 1.015350 1.712581 7.546366 0.000000 3.798426 3.761805 4.193229 2.931678 5.138837 2.891596 6.065548 7.395431 0.966055 4.888204 7.055434 7.705598 2.498170 1.468840 6.963170 3.101049 0.000000 4.528457 4.465675 5.059816 3.511189 5.763226 3.601662 6.745110 8.183784 1.553036 5.037631 7.769572 8.444433 3.138977 2.130802 7.731491 3.507622 0.961311 0.000000 4.124831 5.216145 3.125451 4.857986 3.992210 6.199843 3.134807 0.961013 6.289770 9.856420 2.544379 2.994318 6.924161 6.936928 1.530784 7.835691 6.996684 7.824490 0.000000 3.657188 4.702796 2.477727 4.348038 3.873211 5.512325 3.266147 1.548461 5.568932 9.125495 3.009761 3.512586 6.163715 6.152819 2.087718 7.107354 6.217397 7.075851 0.962542 0.000000 5.525240 4.307701 6.184694 5.526578 6.545346 3.085241 7.598749 10.000532 4.890826 0.961949 8.681361 8.924714 2.541902 3.084613 8.887285 1.527526 4.286561 4.427931 9.275926 8.580005 0.000000 5.726281 4.434993 6.512686 5.807018 6.563230 3.475694 7.630992 10.325783 5.446228 1.545552 8.726891 8.908492 3.171297 3.765655 9.035372 2.192722 4.950737 5.062736 9.566077 8.939239 0.961646 0.000000 2.091894 2.846035 3.144880 2.463402 0.962959 4.240866 1.816060 5.286051 4.531031 7.575417 2.916097 3.461556 5.125482 5.123049 3.555589 5.651474 5.281949 5.769571 4.723463 4.663230 6.710457 6.658212 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:.5101,-.1571,.3603;-.5634,-.9954,-.0632;1.1109,.4183,-.7318;.0038,.7857,1.2457;1.5148,-1.0123,1.0555;-1.8769,-.3968,-.6067;2.6584,-1.043,.7093;4.7257,1.6114,-1.0642;-1.5927,2.1367,.9392;-5.4702,-1.2503,-1.2086;3.7943,-1.0495,.3593;4.0476,-1.8734,-.0726;-2.7117,.1093,-.8208;-2.7055,.9815,-.2606;3.9892,-.2788,-.2734;-3.5445,-.4529,-.6748;-2.4705,2.1907,.5394;-3.0844,2.4564,1.2298;4.1559,.8668,-1.275;3.3061,1.2268,-1.5483;-4.8447,-1.2302,-.4781;-4.8579,-2.1027,-.074;1.388,-1.105,2.0055; 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0.000000 1.419336 0.000000 1.384605 2.293794 0.000000 1.400827 2.308599 2.312974 0.000000 1.505857 2.361127 2.365891 2.342803 0.000000 2.712892 1.629995 3.338723 2.981406 3.907693 0.000000 2.277533 3.025338 2.589440 3.331240 1.128603 4.642360 0.000000 4.714143 5.427165 3.570069 5.728416 4.736115 6.575243 3.976877 0.000000 2.997720 3.318676 3.565595 1.883552 4.189877 2.975837 5.165933 7.034802 0.000000 6.389046 5.160604 7.090884 6.401978 7.345498 3.761092 8.099438 10.130694 5.716752 0.000000 3.387561 4.035413 3.286569 4.515096 2.410043 5.631342 1.282172 3.319813 6.314602 9.058262 0.000000 3.998014 4.369573 3.994148 5.202808 2.988412 5.948775 1.921959 3.816436 6.981927 9.155074 0.964208 0.000000 3.526482 2.598087 4.065103 3.504004 4.795403 0.991359 5.579917 7.328015 2.920715 3.191433 6.584969 6.930087 0.000000 3.469467 2.926712 4.015243 3.057764 4.802668 1.639821 5.687016 7.438943 2.016560 3.842884 6.766348 7.232898 1.040381 0.000000 3.492344 4.168926 2.985408 4.666656 2.906953 5.663014 1.888979 2.329175 6.348398 9.184871 1.002406 1.603791 6.578608 6.758438 0.000000 4.272855 3.197363 4.961246 4.220827 5.387440 1.662615 6.200153 8.202841 3.598478 2.240902 7.225851 7.483920 1.011625 1.715983 7.306300 0.000000 3.677139 3.674897 4.198735 2.743765 4.951130 2.872999 5.918198 7.663573 0.972255 5.065066 7.054958 7.665651 2.496559 1.464546 7.058164 3.074742 0.000000 4.371899 4.484620 4.670446 3.413122 5.687501 3.651182 6.606833 7.970388 1.573135 5.626872 7.692987 8.356176 3.174004 2.158358 7.609563 3.767222 0.963701 0.000000 3.878590 4.520854 2.829740 4.997276 3.888859 5.734740 3.142310 0.962797 6.378610 9.288195 2.592774 3.100794 6.535390 6.695224 1.606083 7.375475 7.000932 7.394346 0.000000 3.288760 3.973924 2.060569 4.316299 3.635945 5.049237 3.152053 1.562080 5.546288 8.657302 2.994362 3.620024 5.784394 5.877205 2.139125 6.675211 6.138766 6.484725 0.966888 0.000000 5.615598 4.447263 6.420315 5.544596 6.544711 3.090154 7.361661 9.603202 4.899970 0.963958 8.385148 8.530650 2.561514 3.136905 8.559097 1.550896 4.308567 4.960017 8.744047 8.103711 0.000000 5.989775 4.879587 6.939750 5.812653 6.776172 3.692810 7.648160 10.200996 5.199697 1.557720 8.722173 8.851105 3.255078 3.676189 8.993384 2.272111 4.653280 5.344392 9.317062 8.703545 0.963602 0.000000 2.091612 3.081620 2.990458 2.366196 0.964966 4.490665 1.751123 5.305209 4.211760 7.828823 2.929199 3.558929 5.296103 5.150339 3.508496 5.856056 5.056689 5.768263 4.542664 4.294138 6.970024 7.103192 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:.5791,.3018,.4004;-.2956,-.7776,.1098;1.2845,.6527,-.7382;-.1489,1.3768,.9264;1.5334,-.1605,1.4696;-1.7866,-.6412,-.5347;2.5338,-.5838,1.1633;4.5188,.2223,-2.1871;-1.7392,2.2015,.3443;-5.1828,-2.2533,-.6444;3.6773,-1.0156,.7761;3.8416,-1.9611,.8689;-2.6656,-.3014,-.8422;-2.727,.7016,-.5728;3.8638,-.7387,-.1691;-3.4342,-.8599,-.4947;-2.61,2.0714,-.068;-2.8297,2.8575,-.5804;3.815,-.1947,-1.6794;3.0022,.3088,-1.8232;-4.6367,-1.7306,-.0463;-5.0082,-1.8117,.8391;1.5862,.4326,2.2289; 1.3752815 0.3631118 0.3448861 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. 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= 2.36D-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 -1.20919373e+00 -5.72681291e-01 3.30879032e-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 0.002708719 -0.004399228 -0.002155926 -0.004237163 -0.000625408 -0.003432204 0.005968854 0.005515149 -0.002806703 -0.002967598 0.000592174 0.008628363 0.000247501 -0.001821640 0.000193766 -0.001063925 0.000484415 -0.000086314 -0.001992468 0.000598225 0.000877329 0.003110560 0.001468531 0.001236440 0.004415586 -0.002772178 -0.000338931 -0.002759097 0.002061773 -0.000596531 0.002257803 0.000745591 -0.001016077 0.000729559 -0.000883216 -0.001581827 -0.000238731 0.000838480 -0.000083220 -0.000833718 -0.000038829 -0.001512636 -0.000365404 -0.001351038 -0.000574299 0.001957919 0.000470287 0.000349986 -0.000636762 0.001053862 -0.000963338 -0.001290670 0.000002105 0.003040398 -0.000089696 -0.001767016 -0.000787547 -0.003838771 0.002379208 0.001019059 0.001110909 0.000449732 0.000502215 -0.001169454 -0.002994725 -0.000760678 -0.001023953 -0.000006254 0.000848674 0.008628363 0.002269478 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902353696712 -783.902354048005 -0.000000351293 -783.902354047434 0.000000000571 -783.902354052499 -0.000000005065 -783.902354052561 -0.000000000062 -783.902354053 5 7.815399409719e+02 -3.156163752815e+03 9.361234554804e+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) PT15602S Wed Jun 28 11:52:31 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 1.010944 -0.404738 -0.411729 -0.404617 -0.801047 0.359378 0.596051 0.313192 0.330892 0.321614 -0.629559 0.314552 -0.616966 0.502509 0.483002 0.535717 -0.575101 0.310882 -0.585712 0.324548 -0.604625 0.318224 0.312590 1.00000 -24.79199 -24.78864 -24.77867 -19.34084 -19.30997 -19.30432 -19.29651 -19.29193 -19.26811 -7.00955 -1.34644 -1.30469 -1.29891 -1.24490 -1.21019 -1.19212 -1.18371 -1.17834 -1.15413 -0.76037 -0.74898 -0.73795 -0.72923 -0.71465 -0.70858 -0.70668 -0.68548 -0.66802 -0.64947 -0.64072 -0.59962 -0.58798 -0.56639 -0.56217 -0.55640 -0.54966 -0.54021 -0.53856 -0.53133 -0.51970 -0.51052 -0.49785 -0.49635 -0.49223 -0.48978 -0.46222 -0.13426 -0.12146 -0.10581 -0.09330 -0.07320 -0.06494 -0.04562 -0.03518 -0.02833 -0.02378 -0.00740 -0.00063 0.00703 0.01130 0.01791 0.02236 0.02685 0.03764 0.04248 0.04858 0.05607 0.05965 0.06610 0.07116 0.07974 0.08019 0.08662 0.08978 0.09996 0.10241 0.10418 0.12039 0.12638 0.13842 0.14223 0.14394 0.14746 0.15711 0.17144 0.17363 0.17635 0.18978 0.19284 0.20258 0.20757 0.21537 0.23000 0.23440 0.24415 0.26523 0.28269 0.30463 0.32223 0.33944 0.34803 0.35092 0.36277 0.37184 0.37546 0.37739 0.38753 0.38957 0.39540 0.40752 0.42361 0.43473 0.44455 0.45094 0.47726 0.48498 0.51065 0.51414 0.52791 0.64616 0.74257 0.75538 0.78132 0.79555 0.79627 0.81568 0.82057 0.83032 0.84957 0.86318 0.87340 0.87527 0.87936 0.89060 0.90867 0.91448 0.92824 0.94140 0.96553 1.01661 1.06154 1.08039 1.09234 1.11172 1.11441 1.13771 1.15476 1.17276 1.17761 1.19157 1.22296 1.22506 1.23101 1.24190 1.25181 1.26672 1.27021 1.27295 1.28902 1.29549 1.30334 1.31839 1.31956 1.32808 1.33914 1.34677 1.36132 1.38106 1.39364 1.43498 1.44474 1.46159 1.50210 1.50606 1.52763 1.58908 1.61805 1.63057 1.66121 1.72517 1.74334 1.77076 1.80870 1.82524 1.83894 1.86119 1.87116 1.88534 1.89939 1.90591 1.90817 1.94465 1.95209 2.03536 2.05885 2.08129 2.10151 2.12632 2.15592 2.17007 2.18489 2.19497 2.25192 2.29983 2.32552 2.35925 2.38749 2.42772 2.46311 2.50643 2.51927 2.53918 2.58390 2.59709 2.62354 2.68635 2.89147 2.95849 2.97051 2.98568 2.99830 3.02186 3.03449 3.03882 3.08076 3.11314 3.13109 3.14483 3.15307 3.16817 3.18700 3.20093 3.32136 3.48033 3.51148 3.52734 3.55727 3.57484 3.63133 3.64126 3.65476 3.66899 3.67061 3.67821 3.69009 3.69583 3.70440 3.71383 3.72159 3.73930 3.74265 3.76877 3.77914 3.84282 3.87286 3.95443 4.10278 4.11532 4.23408 4.51736 4.53243 4.76678 4.79904 4.81754 4.83910 4.87704 4.89548 5.12612 5.13656 5.20283 5.21829 5.34644 5.46106 5.47852 5.50075 5.54174 5.57749 5.66606 5.77404 6.15960 6.18650 6.20737 6.26584 6.29112 6.34404 6.42266 6.47889 6.51820 14.40492 49.67941 49.71918 49.72285 49.74113 49.75541 49.77701 66.68410 66.69764 66.70344 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 1.016629 -0.371643 -0.373742 -0.466483 -0.802393 0.370259 0.603535 0.320210 0.340405 0.328963 -0.658423 0.316589 -0.601749 0.488339 0.457020 0.560021 -0.601791 0.325873 -0.612541 0.325316 -0.636195 0.324767 0.347032 1.00000 -1.49420809e+00 -5.08656399e-01 1.09216889e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7979 -1.2929 0.0278 4.0120 23.2693 -38.2416 -47.3913 6.7113 -0.5788 -5.2888 44.0572 -17.4537 -26.6034 6.7113 -0.5788 -5.2888 -132.1190 7.0375 4.6456 -48.6397 -100.8474 -36.4043 21.1242 5.9931 -5.5877 -6.3095 -879.9259 -328.5146 -284.4619 446.7039 -191.9638 -47.0868 -30.9489 -39.1168 -8.3279 -153.6857 -328.9421 -124.6222 -86.5747 59.4764 49.3945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9023541 6.47E-9 4.337E-6 32.1424228,-18.1448349,-13.997588,-4.935972,-5.1953302,5.127701 C01 [X(B1F3H13O6)] -1.5650018 0.1352995 -0.154828 -0.000000073 0.000008476 0.000001034 -0.000004216 0.000012135 0.000000200 0.000001904 -0.000002323 -0.000000703 -0.000003664 0.000001022 0.000007415 -0.000006107 -0.000005581 0.000003519 0.000004659 -0.000008665 -0.000003492 0.000006995 -0.000001832 -0.000011818 -0.000000948 -0.000003737 -0.000001426 0.000004533 0.000001411 0.000002338 -0.000001260 -0.000005455 0.000000114 0.000004855 0.000000191 0.000005570 -0.000002817 -0.000001720 0.000001609 -0.000002205 -0.000006151 0.000002700 0.000002325 -0.000000089 0.000000246 0.000002049 -0.000000678 -0.000000693 -0.000003890 -0.000000482 -0.000002873 -0.000006886 0.000005703 -0.000011403 0.000004109 -0.000003430 0.000002722 -0.000005118 0.000005297 0.000003937 0.000000808 0.000000018 -0.000001495 0.000004735 0.000003778 0.000001282 0.000000230 0.000001336 -0.000001662 -0.000000016 0.000000774 0.000002879 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:.5881,-.4502,.2812;-.4835,-.1647,-.6047;1.4734,.6141,.3039;.0868,-.7512,1.5541;1.2855,-1.6831,-.2301;-1.8217,.6866,-.2289;2.1823,-1.5635,-.9048;4.6456,1.5558,-1.0362;-1.1893,.128,2.6248;-5.4737,1.0763,-1.0394;3.2238,-1.3845,-1.6309;3.1464,-1.6023,-2.567;-2.5564,1.1457,.2529;-2.4043,.9993,1.2716;3.57,-.4486,-1.5367;-3.4686,.8459,-.0657;-2.0173,.6375,2.637;-1.9872,1.2584,3.3734;3.8129,1.1052,-1.2105;3.1639,1.4122,-.5628;-4.8849,.4711,-.5744;-5.3566,-.3594,-.4466;1.398,-2.3725,.4357; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF49 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:.5881,-.4502,.2812;-.4835,-.1647,-.6047;1.4734,.6141,.3039;.0868,-.7512,1.5541;1.2855,-1.6831,-.2301;-1.8217,.6866,-.2289;2.1823,-1.5635,-.9048;4.6456,1.5558,-1.0362;-1.1893,.128,2.6248;-5.4737,1.0763,-1.0394;3.2238,-1.3845,-1.6309;3.1464,-1.6023,-2.567;-2.5564,1.1457,.2529;-2.4043,.9993,1.2716;3.57,-.4486,-1.5367;-3.4686,.8459,-.0657;-2.0173,.6375,2.637;-1.9872,1.2584,3.3734;3.8129,1.1052,-1.2105;3.1639,1.4122,-.5628;-4.8849,.4711,-.5744;-5.3566,-.3594,-.4466;1.398,-2.3725,.4357; Optimization basicity/ CONF49 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/CONF49/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 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4193 1.3846 1.4008 1.5059 1.63 1.1286 0.965 0.9914 1.2822 0.9628 0.9723 0.964 0.9642 1.0024 1.0404 1.0116 1.4645 1.6061 1.5509 0.9637 0.9669 0.9636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.7761 109.889 107.6039 112.2749 109.8023 107.3599 125.5222 118.96 113.871 113.2995 116.9414 110.9587 109.2601 107.603 112.2078 113.4844 110.0499 108.6984 124.1574 128.3427 108.094 109.985 124.3512 107.8273 127.7217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 18 9 20 1 1 18 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.5552 170.8391 167.0972 180.8218 179.7043 178.5061 182.5442 180.9559 175.661 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -84.2388 39.7088 156.3036 94.0574 -128.2752 -25.3834 112.2839 -147.7044 -10.037 -17.971 -139.7538 -109.2162 16.9651 114.132 -119.6868 135.4893 2.3428 -97.2695 129.584 2.0972 131.8868 124.3084 -105.902 -112.4172 72.0344 123.8321 -51.7163 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00039 0.00081 0.00096 0.00108 0.00150 0.00249 0.00424 0.00512 0.00704 0.00938 0.01008 0.01114 0.01135 0.01496 0.01664 0.02094 0.02229 0.02241 0.02333 0.02597 0.02699 0.02887 0.03160 0.03652 0.03733 0.03989 0.04279 0.04313 0.05486 0.05680 0.05973 0.07639 0.07776 0.08218 0.08335 0.08970 0.09296 0.09989 0.10397 0.10411 0.13629 0.16541 0.17520 0.24997 0.26369 0.27997 0.29300 0.34340 0.39487 0.40161 0.41310 0.43246 0.49645 0.51979 0.52918 0.53252 0.53361 0.53546 0.53769 0.53902 0.58653 0.96572 Angle between quadratic step and forces= 81.02 degrees. 1 2 3 0.00245687 0.00001066 0.00000000 0.00000226 0.00000003 0.00000003 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 2.68216 2.61652 2.64718 2.84566 3.08024 2.13275 1.82352 1.87340 2.42295 1.81942 1.83730 1.82162 1.82209 1.89427 1.96604 1.91169 2.76759 3.03506 2.93077 1.82113 1.82715 1.82094 1.91595 1.91793 1.87804 1.95957 1.91641 1.87378 2.19078 2.07624 1.98742 1.97745 2.04101 1.93659 1.90695 1.87803 1.95839 1.98068 1.92073 1.89714 2.16695 2.24000 1.88660 1.91960 2.17034 1.88194 2.22916 2.86663 3.09892 2.98170 2.91640 3.15593 3.13643 3.11552 3.18600 3.15828 3.06586 -1.47024 0.69305 2.72801 1.64161 -2.23882 -0.44302 1.95972 -2.57793 -0.17518 -0.31365 -2.43916 -1.90618 0.29610 1.99198 -2.08893 2.36473 0.04089 -1.69767 2.26167 0.03660 2.30186 2.16959 -1.84834 -1.96205 1.25724 2.16128 -0.90262 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00006 -0.00047 0.00027 0.00001 0.00002 -0.00029 -0.00000 -0.00001 -0.00000 0.00001 0.00006 -0.00003 -0.00001 -0.00006 -0.00017 -0.00008 -0.00000 0.00001 -0.00000 0.00001 0.00009 -0.00015 -0.00003 0.00012 -0.00005 0.00049 -0.00023 -0.00016 -0.00013 -0.00019 -0.00012 0.00002 0.00015 0.00016 0.00011 -0.00008 -0.00001 0.00033 -0.00040 0.00000 -0.00004 0.00007 -0.00003 -0.00005 0.00053 -0.00017 0.00003 -0.00008 -0.00003 -0.00056 -0.00002 -0.00006 -0.00010 -0.00006 -0.00457 -0.00453 -0.00462 -0.00222 -0.00294 -0.00221 -0.00293 -0.00222 -0.00294 0.00386 0.00326 -0.00001 -0.00028 0.00076 0.00049 0.00061 0.00116 0.00030 0.00084 -0.00099 -0.00078 -0.00063 -0.00042 0.00013 0.00051 -0.00029 0.00008 0.00002 -0.00002 -0.00000 0.00006 -0.00047 0.00027 0.00001 0.00002 -0.00029 -0.00000 -0.00001 -0.00000 0.00001 0.00006 -0.00003 -0.00001 -0.00006 -0.00017 -0.00008 -0.00000 0.00001 -0.00000 0.00001 0.00009 -0.00015 -0.00003 0.00012 -0.00005 0.00049 -0.00023 -0.00016 -0.00013 -0.00019 -0.00012 0.00002 0.00015 0.00016 0.00011 -0.00008 -0.00001 0.00033 -0.00040 0.00000 -0.00004 0.00007 -0.00003 -0.00005 0.00053 -0.00017 0.00003 -0.00008 -0.00003 -0.00056 -0.00002 -0.00006 -0.00010 -0.00006 -0.00457 -0.00453 -0.00462 -0.00222 -0.00294 -0.00221 -0.00293 -0.00222 -0.00294 0.00386 0.00326 -0.00001 -0.00028 0.00076 0.00049 0.00061 0.00116 0.00030 0.00084 -0.00099 -0.00078 -0.00063 -0.00042 0.00013 0.00051 -0.00029 0.00008 2.68218 2.61650 2.64718 2.84572 3.07978 2.13302 1.82353 1.87341 2.42267 1.81942 1.83728 1.82161 1.82209 1.89433 1.96601 1.91169 2.76753 3.03489 2.93069 1.82113 1.82717 1.82094 1.91597 1.91802 1.87789 1.95954 1.91653 1.87373 2.19126 2.07602 1.98726 1.97732 2.04082 1.93647 1.90697 1.87818 1.95855 1.98078 1.92065 1.89713 2.16729 2.23960 1.88660 1.91956 2.17041 1.88191 2.22911 2.86716 3.09875 2.98173 2.91632 3.15590 3.13587 3.11550 3.18594 3.15817 3.06580 -1.47481 0.68852 2.72339 1.63939 -2.24176 -0.44524 1.95679 -2.58015 -0.17812 -0.30979 -2.43590 -1.90620 0.29582 1.99274 -2.08844 2.36535 0.04205 -1.69738 2.26251 0.03561 2.30108 2.16896 -1.84876 -1.96192 1.25774 2.16099 -0.90254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.009465 0.002462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.807370e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 654.6174538859 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) -0.0194515754 0.000000 1.419336 0.000000 1.384605 2.293794 0.000000 1.400827 2.308599 2.312974 0.000000 1.505857 2.361127 2.365891 2.342803 0.000000 2.712892 1.629995 3.338723 2.981406 3.907693 0.000000 2.277533 3.025338 2.589440 3.331240 1.128603 4.642360 0.000000 4.714143 5.427165 3.570069 5.728416 4.736115 6.575243 3.976877 0.000000 2.997720 3.318676 3.565595 1.883552 4.189877 2.975837 5.165933 7.034802 0.000000 6.389046 5.160604 7.090884 6.401978 7.345498 3.761092 8.099438 10.130694 5.716752 0.000000 3.387561 4.035413 3.286569 4.515096 2.410043 5.631342 1.282172 3.319813 6.314602 9.058262 0.000000 3.998014 4.369573 3.994148 5.202808 2.988412 5.948775 1.921959 3.816436 6.981927 9.155074 0.964208 0.000000 3.526482 2.598087 4.065103 3.504004 4.795403 0.991359 5.579917 7.328015 2.920715 3.191433 6.584969 6.930087 0.000000 3.469467 2.926712 4.015243 3.057764 4.802668 1.639821 5.687016 7.438943 2.016560 3.842884 6.766348 7.232898 1.040381 0.000000 3.492344 4.168926 2.985408 4.666656 2.906953 5.663014 1.888979 2.329175 6.348398 9.184871 1.002406 1.603791 6.578608 6.758438 0.000000 4.272855 3.197363 4.961246 4.220827 5.387440 1.662615 6.200153 8.202841 3.598478 2.240902 7.225851 7.483920 1.011625 1.715983 7.306300 0.000000 3.677139 3.674897 4.198735 2.743765 4.951130 2.872999 5.918198 7.663573 0.972255 5.065066 7.054958 7.665651 2.496559 1.464546 7.058164 3.074742 0.000000 4.371899 4.484620 4.670446 3.413122 5.687501 3.651182 6.606833 7.970388 1.573135 5.626872 7.692987 8.356176 3.174004 2.158358 7.609563 3.767222 0.963701 0.000000 3.878590 4.520854 2.829740 4.997276 3.888859 5.734740 3.142310 0.962797 6.378610 9.288195 2.592774 3.100794 6.535390 6.695224 1.606083 7.375475 7.000932 7.394346 0.000000 3.288760 3.973924 2.060569 4.316299 3.635945 5.049237 3.152053 1.562080 5.546288 8.657302 2.994362 3.620024 5.784394 5.877205 2.139125 6.675211 6.138766 6.484725 0.966888 0.000000 5.615598 4.447263 6.420315 5.544596 6.544711 3.090154 7.361661 9.603202 4.899970 0.963958 8.385148 8.530650 2.561514 3.136905 8.559097 1.550896 4.308567 4.960017 8.744047 8.103711 0.000000 5.989775 4.879587 6.939750 5.812653 6.776172 3.692810 7.648160 10.200996 5.199697 1.557720 8.722173 8.851105 3.255078 3.676189 8.993384 2.272111 4.653280 5.344392 9.317062 8.703545 0.963602 0.000000 2.091612 3.081620 2.990458 2.366196 0.964966 4.490665 1.751123 5.305209 4.211760 7.828823 2.929199 3.558929 5.296103 5.150339 3.508496 5.856056 5.056689 5.768263 4.542664 4.294138 6.970024 7.103192 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:.5791,.3018,.4004;-.2956,-.7776,.1098;1.2845,.6527,-.7382;-.1489,1.3768,.9264;1.5334,-.1605,1.4696;-1.7866,-.6412,-.5347;2.5338,-.5838,1.1633;4.5188,.2223,-2.1871;-1.7392,2.2015,.3443;-5.1828,-2.2533,-.6444;3.6773,-1.0156,.7761;3.8416,-1.9611,.8689;-2.6656,-.3014,-.8422;-2.727,.7016,-.5728;3.8638,-.7387,-.1691;-3.4342,-.8599,-.4947;-2.61,2.0714,-.068;-2.8297,2.8575,-.5804;3.815,-.1947,-1.6794;3.0022,.3088,-1.8232;-4.6367,-1.7306,-.0463;-5.0082,-1.8117,.8391;1.5862,.4326,2.2289; 1.3752815 0.3631118 0.3448861 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= 2.36D-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 -783.902354052567 -783.902354053 1 7.815399255265e+02 -3.156163752260e+03 9.361234703700e+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= 2.77D+01 1.17D+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= 1.84D+00 1.77D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.82D-02 1.28D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.66D-05 7.54D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.49D-08 3.04D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 6.72D-11 8.08D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 5.42D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.267 -1.104 60.796 -1.558 -0.790 57.999 75.737 -0.828 72.605 -1.770 -0.414 70.402 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2251.100S Wed Jun 28 11:57:20 2023 -24.79199 -24.78864 -24.77867 -19.34084 -19.30997 -19.30432 -19.29651 -19.29193 -19.26811 -7.00955 -1.34644 -1.30469 -1.29891 -1.24490 -1.21019 -1.19212 -1.18371 -1.17834 -1.15413 -0.76037 -0.74898 -0.73795 -0.72923 -0.71465 -0.70858 -0.70668 -0.68548 -0.66802 -0.64947 -0.64072 -0.59962 -0.58798 -0.56639 -0.56217 -0.55640 -0.54966 -0.54020 -0.53856 -0.53133 -0.51970 -0.51052 -0.49785 -0.49635 -0.49223 -0.48978 -0.46222 -0.13426 -0.12146 -0.10581 -0.09330 -0.07320 -0.06494 -0.04562 -0.03518 -0.02833 -0.02378 -0.00740 -0.00063 0.00703 0.01130 0.01791 0.02236 0.02685 0.03764 0.04248 0.04858 0.05607 0.05965 0.06610 0.07116 0.07974 0.08019 0.08662 0.08978 0.09996 0.10241 0.10418 0.12039 0.12638 0.13842 0.14223 0.14394 0.14746 0.15711 0.17144 0.17363 0.17635 0.18978 0.19284 0.20258 0.20757 0.21537 0.23000 0.23440 0.24415 0.26523 0.28269 0.30463 0.32223 0.33944 0.34803 0.35092 0.36277 0.37184 0.37546 0.37739 0.38753 0.38957 0.39540 0.40752 0.42361 0.43473 0.44456 0.45094 0.47726 0.48498 0.51065 0.51414 0.52791 0.64616 0.74257 0.75538 0.78132 0.79555 0.79627 0.81568 0.82057 0.83032 0.84957 0.86318 0.87340 0.87527 0.87936 0.89060 0.90867 0.91448 0.92824 0.94140 0.96553 1.01661 1.06154 1.08039 1.09234 1.11172 1.11441 1.13771 1.15476 1.17276 1.17762 1.19157 1.22296 1.22506 1.23101 1.24190 1.25181 1.26672 1.27021 1.27295 1.28902 1.29549 1.30334 1.31839 1.31956 1.32808 1.33914 1.34677 1.36132 1.38106 1.39364 1.43498 1.44474 1.46159 1.50210 1.50606 1.52763 1.58908 1.61805 1.63057 1.66121 1.72517 1.74334 1.77076 1.80870 1.82524 1.83894 1.86119 1.87116 1.88534 1.89939 1.90591 1.90817 1.94465 1.95209 2.03536 2.05885 2.08129 2.10151 2.12632 2.15592 2.17007 2.18489 2.19497 2.25192 2.29983 2.32552 2.35925 2.38749 2.42772 2.46311 2.50643 2.51927 2.53918 2.58390 2.59709 2.62354 2.68635 2.89147 2.95849 2.97051 2.98568 2.99830 3.02186 3.03449 3.03882 3.08076 3.11314 3.13109 3.14483 3.15307 3.16817 3.18700 3.20093 3.32136 3.48033 3.51148 3.52734 3.55727 3.57484 3.63133 3.64126 3.65476 3.66899 3.67061 3.67821 3.69009 3.69583 3.70440 3.71383 3.72159 3.73930 3.74265 3.76877 3.77914 3.84282 3.87286 3.95443 4.10278 4.11532 4.23408 4.51736 4.53243 4.76678 4.79904 4.81754 4.83910 4.87704 4.89548 5.12612 5.13656 5.20283 5.21829 5.34644 5.46106 5.47852 5.50075 5.54174 5.57749 5.66606 5.77404 6.15960 6.18650 6.20737 6.26584 6.29112 6.34404 6.42266 6.47889 6.51820 14.40492 49.67941 49.71918 49.72285 49.74113 49.75541 49.77701 66.68410 66.69764 66.70344 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 1.016629 -0.371643 -0.373742 -0.466483 -0.802392 0.370259 0.603535 0.320210 0.340405 0.328963 -0.658423 0.316590 -0.601748 0.488339 0.457021 0.560020 -0.601791 0.325872 -0.612539 0.325316 -0.636194 0.324767 0.347032 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 1.016629 -0.371643 -0.373742 -0.466483 0.148174 0.115187 0.816869 0.064487 0.032986 0.017535 1.00000 -1.49420834e+00 -5.08658221e-01 1.09198952e-02 7.12674488e+01 -1.10443261e+00 6.07961687e+01 -1.55756170e+00 -7.90338040e-01 5.79987550e+01 -4.2571 -1.4437 -0.6474 -0.0007 0.0002 0.0007 13.0373 17.6507 21.9241 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.9023541 6.223E-9 4.314E-6 0.171689 0.1912669 -783.7110872 -783.710143 -783.7819659 32.1424152,-18.1448308,-13.9975844,-4.9359744,-5.1953371,5.1276997 C01 [X(B1F3H13O6)] -1.5650023 0.1353011 -0.1548299 2.2203101 -0.1222645 -0.1730063 -0.1483071 1.8424484 0.0478871 -0.0541139 0.0110078 1.7704827 -1.1995975 0.2624259 -0.1339547 0.3119695 -0.5370124 0.021276 -0.2568815 0.0643179 -0.6157599 -0.8582258 -0.2665053 0.0858368 -0.3283773 -0.8060803 0.0067188 0.0491889 0.0001463 -0.4529153 -0.7154384 0.0573457 0.3020547 0.060553 -0.5032974 0.0445871 0.3758725 0.0227832 -1.0094924 -1.1729756 0.1180377 0.503647 0.1923707 -0.8770087 -0.1239691 0.5142617 -0.1352513 -0.8332251 0.8984928 -0.2653214 -0.1847588 -0.3173025 0.4486999 0.0488151 -0.2531871 0.0799023 0.3635059 1.2989328 0.1202684 -0.8000244 0.1930593 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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:.5881,-.4502,.2812;-.4835,-.1647,-.6047;1.4734,.6141,.3039;.0868,-.7512,1.5541;1.2855,-1.6831,-.2301;-1.8217,.6866,-.2289;2.1823,-1.5635,-.9048;4.6456,1.5558,-1.0362;-1.1893,.128,2.6248;-5.4737,1.0763,-1.0394;3.2238,-1.3845,-1.6309;3.1464,-1.6023,-2.567;-2.5564,1.1457,.2529;-2.4043,.9993,1.2716;3.57,-.4486,-1.5367;-3.4686,.8459,-.0657;-2.0173,.6375,2.637;-1.9872,1.2584,3.3734;3.8129,1.1052,-1.2105;3.1639,1.4122,-.5628;-4.8849,.4711,-.5744;-5.3566,-.3594,-.4466;1.398,-2.3725,.4357; 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:.5881,-.4502,.2812;-.4835,-.1647,-.6047;1.4734,.6141,.3039;.0868,-.7512,1.5541;1.2855,-1.6831,-.2301;-1.8217,.6866,-.2289;2.1823,-1.5635,-.9048;4.6456,1.5558,-1.0362;-1.1893,.128,2.6248;-5.4737,1.0763,-1.0394;3.2238,-1.3845,-1.6309;3.1464,-1.6023,-2.567;-2.5564,1.1457,.2529;-2.4043,.9993,1.2716;3.57,-.4486,-1.5367;-3.4686,.8459,-.0657;-2.0173,.6375,2.637;-1.9872,1.2584,3.3734;3.8129,1.1052,-1.2105;3.1639,1.4122,-.5628;-4.8849,.4711,-.5744;-5.3566,-.3594,-.4466;1.398,-2.3725,.4357; 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/ CONF49 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 46 654.6174538859 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) -0.0194515754 0.000000 1.419336 0.000000 1.384605 2.293794 0.000000 1.400827 2.308599 2.312974 0.000000 1.505857 2.361127 2.365891 2.342803 0.000000 2.712892 1.629995 3.338723 2.981406 3.907693 0.000000 2.277533 3.025338 2.589440 3.331240 1.128603 4.642360 0.000000 4.714143 5.427165 3.570069 5.728416 4.736115 6.575243 3.976877 0.000000 2.997720 3.318676 3.565595 1.883552 4.189877 2.975837 5.165933 7.034802 0.000000 6.389046 5.160604 7.090884 6.401978 7.345498 3.761092 8.099438 10.130694 5.716752 0.000000 3.387561 4.035413 3.286569 4.515096 2.410043 5.631342 1.282172 3.319813 6.314602 9.058262 0.000000 3.998014 4.369573 3.994148 5.202808 2.988412 5.948775 1.921959 3.816436 6.981927 9.155074 0.964208 0.000000 3.526482 2.598087 4.065103 3.504004 4.795403 0.991359 5.579917 7.328015 2.920715 3.191433 6.584969 6.930087 0.000000 3.469467 2.926712 4.015243 3.057764 4.802668 1.639821 5.687016 7.438943 2.016560 3.842884 6.766348 7.232898 1.040381 0.000000 3.492344 4.168926 2.985408 4.666656 2.906953 5.663014 1.888979 2.329175 6.348398 9.184871 1.002406 1.603791 6.578608 6.758438 0.000000 4.272855 3.197363 4.961246 4.220827 5.387440 1.662615 6.200153 8.202841 3.598478 2.240902 7.225851 7.483920 1.011625 1.715983 7.306300 0.000000 3.677139 3.674897 4.198735 2.743765 4.951130 2.872999 5.918198 7.663573 0.972255 5.065066 7.054958 7.665651 2.496559 1.464546 7.058164 3.074742 0.000000 4.371899 4.484620 4.670446 3.413122 5.687501 3.651182 6.606833 7.970388 1.573135 5.626872 7.692987 8.356176 3.174004 2.158358 7.609563 3.767222 0.963701 0.000000 3.878590 4.520854 2.829740 4.997276 3.888859 5.734740 3.142310 0.962797 6.378610 9.288195 2.592774 3.100794 6.535390 6.695224 1.606083 7.375475 7.000932 7.394346 0.000000 3.288760 3.973924 2.060569 4.316299 3.635945 5.049237 3.152053 1.562080 5.546288 8.657302 2.994362 3.620024 5.784394 5.877205 2.139125 6.675211 6.138766 6.484725 0.966888 0.000000 5.615598 4.447263 6.420315 5.544596 6.544711 3.090154 7.361661 9.603202 4.899970 0.963958 8.385148 8.530650 2.561514 3.136905 8.559097 1.550896 4.308567 4.960017 8.744047 8.103711 0.000000 5.989775 4.879587 6.939750 5.812653 6.776172 3.692810 7.648160 10.200996 5.199697 1.557720 8.722173 8.851105 3.255078 3.676189 8.993384 2.272111 4.653280 5.344392 9.317062 8.703545 0.963602 0.000000 2.091612 3.081620 2.990458 2.366196 0.964966 4.490665 1.751123 5.305209 4.211760 7.828823 2.929199 3.558929 5.296103 5.150339 3.508496 5.856056 5.056689 5.768263 4.542664 4.294138 6.970024 7.103192 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:.5791,.3018,.4004;-.2956,-.7776,.1098;1.2845,.6527,-.7382;-.1489,1.3768,.9264;1.5334,-.1605,1.4696;-1.7866,-.6412,-.5347;2.5338,-.5838,1.1633;4.5188,.2223,-2.1871;-1.7392,2.2015,.3443;-5.1828,-2.2533,-.6444;3.6773,-1.0156,.7761;3.8416,-1.9611,.8689;-2.6656,-.3014,-.8422;-2.727,.7016,-.5728;3.8638,-.7387,-.1691;-3.4342,-.8599,-.4947;-2.61,2.0714,-.068;-2.8297,2.8575,-.5804;3.815,-.1947,-1.6794;3.0022,.3088,-1.8232;-4.6367,-1.7306,-.0463;-5.0082,-1.8117,.8391;1.5862,.4326,2.2289; 1.3752815 0.3631118 0.3448861 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= 2.36D-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 -783.902354052571 -783.902354053 1 7.815399469767e+02 -3.156163756742e+03 9.361234534022e+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. PT28S Wed Jun 28 11:57:24 2023 -24.79199 -24.78864 -24.77867 -19.34084 -19.30997 -19.30432 -19.29651 -19.29193 -19.26811 -7.00955 -1.34644 -1.30469 -1.29891 -1.24490 -1.21019 -1.19212 -1.18371 -1.17834 -1.15413 -0.76037 -0.74898 -0.73795 -0.72923 -0.71465 -0.70858 -0.70668 -0.68548 -0.66802 -0.64947 -0.64072 -0.59962 -0.58798 -0.56639 -0.56217 -0.55640 -0.54966 -0.54021 -0.53856 -0.53133 -0.51970 -0.51052 -0.49785 -0.49635 -0.49223 -0.48978 -0.46222 -0.13426 -0.12146 -0.10581 -0.09330 -0.07320 -0.06494 -0.04562 -0.03518 -0.02833 -0.02378 -0.00740 -0.00063 0.00703 0.01130 0.01791 0.02236 0.02685 0.03764 0.04248 0.04858 0.05607 0.05965 0.06610 0.07116 0.07974 0.08019 0.08662 0.08978 0.09996 0.10241 0.10418 0.12039 0.12638 0.13842 0.14223 0.14394 0.14746 0.15711 0.17144 0.17363 0.17635 0.18978 0.19284 0.20258 0.20757 0.21537 0.23000 0.23440 0.24415 0.26523 0.28269 0.30463 0.32223 0.33944 0.34803 0.35092 0.36277 0.37184 0.37546 0.37739 0.38753 0.38957 0.39540 0.40752 0.42361 0.43473 0.44455 0.45094 0.47726 0.48498 0.51065 0.51414 0.52791 0.64616 0.74257 0.75538 0.78132 0.79555 0.79627 0.81568 0.82057 0.83032 0.84957 0.86318 0.87340 0.87527 0.87936 0.89060 0.90867 0.91448 0.92824 0.94140 0.96553 1.01661 1.06154 1.08039 1.09234 1.11172 1.11441 1.13771 1.15476 1.17276 1.17761 1.19157 1.22296 1.22506 1.23101 1.24190 1.25181 1.26672 1.27021 1.27295 1.28902 1.29549 1.30334 1.31839 1.31956 1.32808 1.33914 1.34677 1.36132 1.38106 1.39364 1.43498 1.44474 1.46159 1.50210 1.50606 1.52763 1.58908 1.61805 1.63057 1.66121 1.72517 1.74334 1.77076 1.80870 1.82524 1.83894 1.86119 1.87116 1.88534 1.89939 1.90591 1.90817 1.94465 1.95209 2.03536 2.05885 2.08129 2.10151 2.12632 2.15592 2.17007 2.18489 2.19497 2.25192 2.29983 2.32552 2.35925 2.38749 2.42772 2.46311 2.50643 2.51927 2.53918 2.58390 2.59709 2.62354 2.68635 2.89147 2.95849 2.97051 2.98568 2.99830 3.02186 3.03449 3.03882 3.08076 3.11314 3.13109 3.14483 3.15307 3.16817 3.18700 3.20093 3.32136 3.48033 3.51148 3.52734 3.55727 3.57484 3.63133 3.64126 3.65476 3.66899 3.67061 3.67821 3.69009 3.69583 3.70440 3.71383 3.72159 3.73930 3.74265 3.76877 3.77914 3.84282 3.87286 3.95443 4.10278 4.11532 4.23408 4.51736 4.53243 4.76678 4.79904 4.81754 4.83910 4.87704 4.89548 5.12612 5.13656 5.20283 5.21829 5.34644 5.46106 5.47852 5.50075 5.54174 5.57749 5.66606 5.77404 6.15960 6.18650 6.20737 6.26584 6.29112 6.34404 6.42266 6.47889 6.51820 14.40492 49.67941 49.71918 49.72285 49.74113 49.75541 49.77701 66.68410 66.69764 66.70344 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 1.016629 -0.371643 -0.373742 -0.466483 -0.802394 0.370259 0.603535 0.320211 0.340405 0.328963 -0.658422 0.316589 -0.601750 0.488339 0.457020 0.560021 -0.601791 0.325873 -0.612541 0.325316 -0.636195 0.324767 0.347032 1.00000 -3.7979 -1.2929 0.0278 4.0120 23.2693 -38.2416 -47.3913 6.7113 -0.5788 -5.2888 44.0572 -17.4537 -26.6034 6.7113 -0.5788 -5.2888 -132.1189 7.0375 4.6456 -48.6397 -100.8474 -36.4043 21.1243 5.9931 -5.5877 -6.3095 -879.9254 -328.5146 -284.4618 446.7040 -191.9638 -47.0867 -30.9489 -39.1169 -8.3279 -153.6856 -328.9420 -124.6222 -86.5747 59.4764 49.3946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF49 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9023541 RMSD=9.686e-09 Dipole=-1.5650015,0.135299,-0.1548272 Quadrupole=32.1424274,-18.1448362,-13.9975911,-4.9359727,-5.1953275,5.1277018 PG=C01 [X(B1F3H13O6)] 0 0.5881156037 -0.4502389235 0.2811525983 0 -0.4834532892 -0.164744319 -0.6047071735 0 1.473431484 0.6141062868 0.3038539583 0 0.0868087891 -0.7511615043 1.5541224988 0 1.285512861 -1.6830756331 -0.2300775493 0 -1.8217111701 0.6865705107 -0.2289257486 0 2.1822821168 -1.5634826311 -0.9047969386 0 4.6456341658 1.5558428175 -1.0361656675 0 -1.1893480859 0.1279654128 2.6247885991 0 -5.4737052371 1.0763351258 -1.0393803144 0 3.2237862886 -1.38453301 -1.6308894171 0 3.1464168517 -1.6023414997 -2.5669822357 0 -2.5564409004 1.1457062588 0.2529036509 0 -2.4043433157 0.9993495919 1.2716477775 0 3.5700348336 -0.4485519334 -1.5367088424 0 -3.4685990221 0.8459369373 -0.0656715568 0 -2.0173162749 0.6374742484 2.6369865443 0 -1.9871814264 1.2583564674 3.3734087776 0 3.8128684253 1.105194414 -1.2105097186 0 3.1639416623 1.4122245327 -0.5628222028 0 -4.8849245346 0.4710843987 -0.5743819363 0 -5.3565915911 -0.3594149888 -0.4465933439 0 1.3979973766 -2.3724930787 0.4356622745 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:.5881,-.4502,.2812;-.4835,-.1647,-.6047;1.4734,.6141,.3039;.0868,-.7512,1.5541;1.2855,-1.6831,-.2301;-1.8217,.6866,-.2289;2.1823,-1.5635,-.9048;4.6456,1.5558,-1.0362;-1.1893,.128,2.6248;-5.4737,1.0763,-1.0394;3.2238,-1.3845,-1.6309;3.1464,-1.6023,-2.567;-2.5564,1.1457,.2529;-2.4043,.9993,1.2716;3.57,-.4486,-1.5367;-3.4686,.8459,-.0657;-2.0173,.6375,2.637;-1.9872,1.2584,3.3734;3.8129,1.1052,-1.2105;3.1639,1.4122,-.5628;-4.8849,.4711,-.5744;-5.3566,-.3594,-.4466;1.398,-2.3725,.4357; 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/ CONF49 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 46 654.6174538859 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) -0.0194515754 0.000000 1.419336 0.000000 1.384605 2.293794 0.000000 1.400827 2.308599 2.312974 0.000000 1.505857 2.361127 2.365891 2.342803 0.000000 2.712892 1.629995 3.338723 2.981406 3.907693 0.000000 2.277533 3.025338 2.589440 3.331240 1.128603 4.642360 0.000000 4.714143 5.427165 3.570069 5.728416 4.736115 6.575243 3.976877 0.000000 2.997720 3.318676 3.565595 1.883552 4.189877 2.975837 5.165933 7.034802 0.000000 6.389046 5.160604 7.090884 6.401978 7.345498 3.761092 8.099438 10.130694 5.716752 0.000000 3.387561 4.035413 3.286569 4.515096 2.410043 5.631342 1.282172 3.319813 6.314602 9.058262 0.000000 3.998014 4.369573 3.994148 5.202808 2.988412 5.948775 1.921959 3.816436 6.981927 9.155074 0.964208 0.000000 3.526482 2.598087 4.065103 3.504004 4.795403 0.991359 5.579917 7.328015 2.920715 3.191433 6.584969 6.930087 0.000000 3.469467 2.926712 4.015243 3.057764 4.802668 1.639821 5.687016 7.438943 2.016560 3.842884 6.766348 7.232898 1.040381 0.000000 3.492344 4.168926 2.985408 4.666656 2.906953 5.663014 1.888979 2.329175 6.348398 9.184871 1.002406 1.603791 6.578608 6.758438 0.000000 4.272855 3.197363 4.961246 4.220827 5.387440 1.662615 6.200153 8.202841 3.598478 2.240902 7.225851 7.483920 1.011625 1.715983 7.306300 0.000000 3.677139 3.674897 4.198735 2.743765 4.951130 2.872999 5.918198 7.663573 0.972255 5.065066 7.054958 7.665651 2.496559 1.464546 7.058164 3.074742 0.000000 4.371899 4.484620 4.670446 3.413122 5.687501 3.651182 6.606833 7.970388 1.573135 5.626872 7.692987 8.356176 3.174004 2.158358 7.609563 3.767222 0.963701 0.000000 3.878590 4.520854 2.829740 4.997276 3.888859 5.734740 3.142310 0.962797 6.378610 9.288195 2.592774 3.100794 6.535390 6.695224 1.606083 7.375475 7.000932 7.394346 0.000000 3.288760 3.973924 2.060569 4.316299 3.635945 5.049237 3.152053 1.562080 5.546288 8.657302 2.994362 3.620024 5.784394 5.877205 2.139125 6.675211 6.138766 6.484725 0.966888 0.000000 5.615598 4.447263 6.420315 5.544596 6.544711 3.090154 7.361661 9.603202 4.899970 0.963958 8.385148 8.530650 2.561514 3.136905 8.559097 1.550896 4.308567 4.960017 8.744047 8.103711 0.000000 5.989775 4.879587 6.939750 5.812653 6.776172 3.692810 7.648160 10.200996 5.199697 1.557720 8.722173 8.851105 3.255078 3.676189 8.993384 2.272111 4.653280 5.344392 9.317062 8.703545 0.963602 0.000000 2.091612 3.081620 2.990458 2.366196 0.964966 4.490665 1.751123 5.305209 4.211760 7.828823 2.929199 3.558929 5.296103 5.150339 3.508496 5.856056 5.056689 5.768263 4.542664 4.294138 6.970024 7.103192 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:.5791,.3018,.4004;-.2956,-.7776,.1098;1.2845,.6527,-.7382;-.1489,1.3768,.9264;1.5334,-.1605,1.4696;-1.7866,-.6412,-.5347;2.5338,-.5838,1.1633;4.5188,.2223,-2.1871;-1.7392,2.2015,.3443;-5.1828,-2.2533,-.6444;3.6773,-1.0156,.7761;3.8416,-1.9611,.8689;-2.6656,-.3014,-.8422;-2.727,.7016,-.5728;3.8638,-.7387,-.1691;-3.4342,-.8599,-.4947;-2.61,2.0714,-.068;-2.8297,2.8575,-.5804;3.815,-.1947,-1.6794;3.0022,.3088,-1.8232;-4.6367,-1.7306,-.0463;-5.0082,-1.8117,.8391;1.5862,.4326,2.2289; 1.3752815 0.3631118 0.3448861 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= 2.36D-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 -783.902354052571 -783.902354053 1 7.815399469767e+02 -3.156163756742e+03 9.361234534021e+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. PT720.900S Wed Jun 28 11:59:07 2023 -24.79199 -24.78864 -24.77867 -19.34084 -19.30997 -19.30432 -19.29651 -19.29193 -19.26811 -7.00955 -1.34644 -1.30469 -1.29891 -1.24490 -1.21019 -1.19212 -1.18371 -1.17834 -1.15413 -0.76037 -0.74898 -0.73795 -0.72923 -0.71465 -0.70858 -0.70668 -0.68548 -0.66802 -0.64947 -0.64072 -0.59962 -0.58798 -0.56639 -0.56217 -0.55640 -0.54966 -0.54021 -0.53856 -0.53133 -0.51970 -0.51052 -0.49785 -0.49635 -0.49223 -0.48978 -0.46222 -0.13426 -0.12146 -0.10581 -0.09330 -0.07320 -0.06494 -0.04562 -0.03518 -0.02833 -0.02378 -0.00740 -0.00063 0.00703 0.01130 0.01791 0.02236 0.02685 0.03764 0.04248 0.04858 0.05607 0.05965 0.06610 0.07116 0.07974 0.08019 0.08662 0.08978 0.09996 0.10241 0.10418 0.12039 0.12638 0.13842 0.14223 0.14394 0.14746 0.15711 0.17144 0.17363 0.17635 0.18978 0.19284 0.20258 0.20757 0.21537 0.23000 0.23440 0.24415 0.26523 0.28269 0.30463 0.32223 0.33944 0.34803 0.35092 0.36277 0.37184 0.37546 0.37739 0.38753 0.38957 0.39540 0.40752 0.42361 0.43473 0.44455 0.45094 0.47726 0.48498 0.51065 0.51414 0.52791 0.64616 0.74257 0.75538 0.78132 0.79555 0.79627 0.81568 0.82057 0.83032 0.84957 0.86318 0.87340 0.87527 0.87936 0.89060 0.90867 0.91448 0.92824 0.94140 0.96553 1.01661 1.06154 1.08039 1.09234 1.11172 1.11441 1.13771 1.15476 1.17276 1.17761 1.19157 1.22296 1.22506 1.23101 1.24190 1.25181 1.26672 1.27021 1.27295 1.28902 1.29549 1.30334 1.31839 1.31956 1.32808 1.33914 1.34677 1.36132 1.38106 1.39364 1.43498 1.44474 1.46159 1.50210 1.50606 1.52763 1.58908 1.61805 1.63057 1.66121 1.72517 1.74334 1.77076 1.80870 1.82524 1.83894 1.86119 1.87116 1.88534 1.89939 1.90591 1.90817 1.94465 1.95209 2.03536 2.05885 2.08129 2.10151 2.12632 2.15592 2.17007 2.18489 2.19497 2.25192 2.29983 2.32552 2.35925 2.38749 2.42772 2.46311 2.50643 2.51927 2.53918 2.58390 2.59709 2.62354 2.68635 2.89147 2.95849 2.97051 2.98568 2.99830 3.02186 3.03449 3.03882 3.08076 3.11314 3.13109 3.14483 3.15307 3.16817 3.18700 3.20093 3.32136 3.48033 3.51148 3.52734 3.55727 3.57484 3.63133 3.64126 3.65476 3.66899 3.67061 3.67821 3.69009 3.69583 3.70440 3.71383 3.72159 3.73930 3.74265 3.76877 3.77914 3.84282 3.87286 3.95443 4.10278 4.11532 4.23408 4.51736 4.53243 4.76678 4.79904 4.81754 4.83910 4.87704 4.89548 5.12612 5.13656 5.20283 5.21829 5.34644 5.46106 5.47852 5.50075 5.54174 5.57749 5.66606 5.77404 6.15960 6.18650 6.20737 6.26584 6.29112 6.34404 6.42266 6.47889 6.51820 14.40492 49.67941 49.71918 49.72285 49.74113 49.75541 49.77701 66.68410 66.69764 66.70344 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 1.016629 -0.371643 -0.373742 -0.466483 -0.802394 0.370259 0.603535 0.320211 0.340405 0.328963 -0.658422 0.316589 -0.601750 0.488339 0.457020 0.560021 -0.601791 0.325873 -0.612541 0.325316 -0.636195 0.324767 0.347032 1.00000 -3.7979 -1.2929 0.0278 4.0120 23.2693 -38.2416 -47.3913 6.7113 -0.5788 -5.2888 44.0572 -17.4537 -26.6034 6.7113 -0.5788 -5.2888 -132.1189 7.0375 4.6456 -48.6397 -100.8474 -36.4043 21.1243 5.9931 -5.5877 -6.3095 -879.9254 -328.5146 -284.4618 446.7040 -191.9638 -47.0867 -30.9489 -39.1169 -8.3279 -153.6856 -328.9420 -124.6222 -86.5747 59.4764 49.3946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF49 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9023541 RMSD=9.686e-09 Dipole=-1.5650015,0.135299,-0.1548272 Quadrupole=32.1424274,-18.1448362,-13.9975911,-4.9359727,-5.1953275,5.1277018 PG=C01 [X(B1F3H13O6)] 0 0.5881156037 -0.4502389235 0.2811525983 0 -0.4834532892 -0.164744319 -0.6047071735 0 1.473431484 0.6141062868 0.3038539583 0 0.0868087891 -0.7511615043 1.5541224988 0 1.285512861 -1.6830756331 -0.2300775493 0 -1.8217111701 0.6865705107 -0.2289257486 0 2.1822821168 -1.5634826311 -0.9047969386 0 4.6456341658 1.5558428175 -1.0361656675 0 -1.1893480859 0.1279654128 2.6247885991 0 -5.4737052371 1.0763351258 -1.0393803144 0 3.2237862886 -1.38453301 -1.6308894171 0 3.1464168517 -1.6023414997 -2.5669822357 0 -2.5564409004 1.1457062588 0.2529036509 0 -2.4043433157 0.9993495919 1.2716477775 0 3.5700348336 -0.4485519334 -1.5367088424 0 -3.4685990221 0.8459369373 -0.0656715568 0 -2.0173162749 0.6374742484 2.6369865443 0 -1.9871814264 1.2583564674 3.3734087776 0 3.8128684253 1.105194414 -1.2105097186 0 3.1639416623 1.4122245327 -0.5628222028 0 -4.8849245346 0.4710843987 -0.5743819363 0 -5.3565915911 -0.3594149888 -0.4465933439 0 1.3979973766 -2.3724930787 0.4356622745 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:.5881,-.4502,.2812;-.4835,-.1647,-.6047;1.4734,.6141,.3039;.0868,-.7512,1.5541;1.2855,-1.6831,-.2301;-1.8217,.6866,-.2289;2.1823,-1.5635,-.9048;4.6456,1.5558,-1.0362;-1.1893,.128,2.6248;-5.4737,1.0763,-1.0394;3.2238,-1.3845,-1.6309;3.1464,-1.6023,-2.567;-2.5564,1.1457,.2529;-2.4043,.9993,1.2716;3.57,-.4486,-1.5367;-3.4686,.8459,-.0657;-2.0173,.6375,2.637;-1.9872,1.2584,3.3734;3.8129,1.1052,-1.2105;3.1639,1.4122,-.5628;-4.8849,.4711,-.5744;-5.3566,-.3594,-.4466;1.398,-2.3725,.4357; 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/ CONF49 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 46 654.6174538859 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) -0.0194515754 0.000000 1.419336 0.000000 1.384605 2.293794 0.000000 1.400827 2.308599 2.312974 0.000000 1.505857 2.361127 2.365891 2.342803 0.000000 2.712892 1.629995 3.338723 2.981406 3.907693 0.000000 2.277533 3.025338 2.589440 3.331240 1.128603 4.642360 0.000000 4.714143 5.427165 3.570069 5.728416 4.736115 6.575243 3.976877 0.000000 2.997720 3.318676 3.565595 1.883552 4.189877 2.975837 5.165933 7.034802 0.000000 6.389046 5.160604 7.090884 6.401978 7.345498 3.761092 8.099438 10.130694 5.716752 0.000000 3.387561 4.035413 3.286569 4.515096 2.410043 5.631342 1.282172 3.319813 6.314602 9.058262 0.000000 3.998014 4.369573 3.994148 5.202808 2.988412 5.948775 1.921959 3.816436 6.981927 9.155074 0.964208 0.000000 3.526482 2.598087 4.065103 3.504004 4.795403 0.991359 5.579917 7.328015 2.920715 3.191433 6.584969 6.930087 0.000000 3.469467 2.926712 4.015243 3.057764 4.802668 1.639821 5.687016 7.438943 2.016560 3.842884 6.766348 7.232898 1.040381 0.000000 3.492344 4.168926 2.985408 4.666656 2.906953 5.663014 1.888979 2.329175 6.348398 9.184871 1.002406 1.603791 6.578608 6.758438 0.000000 4.272855 3.197363 4.961246 4.220827 5.387440 1.662615 6.200153 8.202841 3.598478 2.240902 7.225851 7.483920 1.011625 1.715983 7.306300 0.000000 3.677139 3.674897 4.198735 2.743765 4.951130 2.872999 5.918198 7.663573 0.972255 5.065066 7.054958 7.665651 2.496559 1.464546 7.058164 3.074742 0.000000 4.371899 4.484620 4.670446 3.413122 5.687501 3.651182 6.606833 7.970388 1.573135 5.626872 7.692987 8.356176 3.174004 2.158358 7.609563 3.767222 0.963701 0.000000 3.878590 4.520854 2.829740 4.997276 3.888859 5.734740 3.142310 0.962797 6.378610 9.288195 2.592774 3.100794 6.535390 6.695224 1.606083 7.375475 7.000932 7.394346 0.000000 3.288760 3.973924 2.060569 4.316299 3.635945 5.049237 3.152053 1.562080 5.546288 8.657302 2.994362 3.620024 5.784394 5.877205 2.139125 6.675211 6.138766 6.484725 0.966888 0.000000 5.615598 4.447263 6.420315 5.544596 6.544711 3.090154 7.361661 9.603202 4.899970 0.963958 8.385148 8.530650 2.561514 3.136905 8.559097 1.550896 4.308567 4.960017 8.744047 8.103711 0.000000 5.989775 4.879587 6.939750 5.812653 6.776172 3.692810 7.648160 10.200996 5.199697 1.557720 8.722173 8.851105 3.255078 3.676189 8.993384 2.272111 4.653280 5.344392 9.317062 8.703545 0.963602 0.000000 2.091612 3.081620 2.990458 2.366196 0.964966 4.490665 1.751123 5.305209 4.211760 7.828823 2.929199 3.558929 5.296103 5.150339 3.508496 5.856056 5.056689 5.768263 4.542664 4.294138 6.970024 7.103192 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:.5791,.3018,.4004;-.2956,-.7776,.1098;1.2845,.6527,-.7382;-.1489,1.3768,.9264;1.5334,-.1605,1.4696;-1.7866,-.6412,-.5347;2.5338,-.5838,1.1633;4.5188,.2223,-2.1871;-1.7392,2.2015,.3443;-5.1828,-2.2533,-.6444;3.6773,-1.0156,.7761;3.8416,-1.9611,.8689;-2.6656,-.3014,-.8422;-2.727,.7016,-.5728;3.8638,-.7387,-.1691;-3.4342,-.8599,-.4947;-2.61,2.0714,-.068;-2.8297,2.8575,-.5804;3.815,-.1947,-1.6794;3.0022,.3088,-1.8232;-4.6367,-1.7306,-.0463;-5.0082,-1.8117,.8391;1.5862,.4326,2.2289; 1.3752815 0.3631118 0.3448861 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= 4.51D-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 -783.907680752213 -783.944512020033 -0.036831267820 -783.944680067356 -0.000168047323 -783.944891801252 -0.000211733896 -783.944903496440 -0.000011695188 -783.944904484400 -0.000000987960 -783.944904535147 -0.000000050748 -783.944904544707 -0.000000009559 -783.944904544769 -0.000000000062 -783.944904545 9 7.814144650585e+02 -3.156295398701e+03 9.363380267872e+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. PT697.200S Wed Jun 28 12:00:34 2023 -24.79024 -24.78594 -24.77602 -19.33993 -19.30784 -19.30377 -19.29569 -19.29134 -19.26733 -6.99838 -1.34204 -1.30123 -1.29487 -1.24317 -1.20771 -1.19073 -1.18182 -1.17637 -1.15227 -0.75817 -0.74666 -0.73519 -0.72609 -0.71312 -0.70659 -0.70470 -0.68296 -0.66485 -0.64609 -0.63723 -0.59883 -0.58650 -0.56565 -0.56042 -0.55485 -0.54870 -0.54008 -0.53743 -0.52997 -0.51877 -0.50942 -0.49762 -0.49669 -0.49232 -0.48972 -0.46237 -0.13435 -0.12148 -0.10585 -0.09333 -0.07354 -0.06610 -0.04703 -0.03639 -0.02926 -0.02489 -0.00918 -0.00244 0.00574 0.00872 0.01652 0.02087 0.02557 0.03554 0.04047 0.04544 0.05155 0.05596 0.06152 0.06921 0.07589 0.07861 0.08353 0.08813 0.09473 0.09598 0.09912 0.11502 0.12059 0.13396 0.13779 0.14093 0.14462 0.15308 0.16583 0.16831 0.17061 0.18068 0.18346 0.19690 0.20063 0.20834 0.21574 0.22643 0.22947 0.24964 0.25964 0.27655 0.27980 0.29453 0.30430 0.32974 0.33023 0.33590 0.34459 0.34867 0.35694 0.35938 0.36381 0.37422 0.37581 0.38565 0.39563 0.40359 0.41324 0.43730 0.43939 0.45395 0.46596 0.47132 0.47834 0.48906 0.50378 0.51254 0.52487 0.53173 0.53982 0.56808 0.57110 0.58896 0.60165 0.60446 0.61790 0.62779 0.64439 0.65395 0.65789 0.67102 0.68705 0.69240 0.71140 0.72326 0.73059 0.73658 0.74531 0.75109 0.75789 0.78427 0.78631 0.81437 0.83028 0.83879 0.84099 0.84514 0.85457 0.86041 0.87696 0.88306 0.89078 0.90021 0.91728 0.91980 0.92489 0.94401 0.95416 0.96282 0.97224 0.97828 0.99483 0.99850 1.00933 1.01386 1.02311 1.03599 1.04896 1.05533 1.06072 1.06991 1.07599 1.08070 1.08779 1.09924 1.11060 1.11408 1.12499 1.13186 1.14319 1.15847 1.17158 1.18665 1.19179 1.20790 1.21008 1.21609 1.23377 1.24345 1.25039 1.26328 1.27235 1.27885 1.28289 1.30773 1.31979 1.32408 1.32697 1.35064 1.35644 1.36663 1.36829 1.37336 1.39031 1.41216 1.42360 1.42706 1.44630 1.46053 1.46620 1.47837 1.50648 1.52124 1.53078 1.53809 1.54624 1.55519 1.56911 1.60370 1.62304 1.64085 1.65517 1.67284 1.67972 1.70822 1.72623 1.75543 1.78776 1.80499 1.83109 1.86513 1.92413 1.94143 1.96345 2.03189 2.05966 2.08548 2.11047 2.11832 2.16189 2.18267 2.21716 2.33524 2.36897 2.43821 2.47502 2.50885 2.54472 2.56175 2.58462 2.58731 2.60541 2.61369 2.62792 2.64371 2.65754 2.67500 2.72894 2.76429 2.77194 2.81392 2.85217 2.89087 2.90516 2.94333 2.98227 3.01623 3.02876 3.05678 3.08074 3.09351 3.11211 3.12050 3.12691 3.14009 3.16464 3.16628 3.17601 3.19731 3.21566 3.24025 3.24579 3.26228 3.26718 3.28013 3.28652 3.29128 3.31205 3.33472 3.34879 3.36675 3.38105 3.38733 3.42462 3.45286 3.54022 3.60112 3.62360 3.66514 3.66755 3.68270 3.77486 3.81048 3.82247 3.82978 3.83945 3.85073 3.85082 3.91014 3.93758 3.94496 3.95858 3.96954 4.00789 4.08013 4.09665 4.13422 4.18071 4.18750 4.19004 4.20115 4.23167 4.33723 4.41269 4.44937 4.46904 4.49739 4.50122 4.52401 4.54186 4.54748 4.55488 4.58689 4.58776 4.60196 4.61827 4.62054 4.63217 4.66335 4.68111 4.69130 4.73081 4.73544 4.77881 4.79271 4.81138 4.82540 4.83674 4.85523 4.86718 4.91159 4.92236 4.93959 4.96795 4.96819 4.97755 4.99258 4.99918 5.02290 5.05256 5.06741 5.07154 5.07429 5.07832 5.09285 5.09706 5.10161 5.13128 5.13541 5.15234 5.18451 5.19039 5.21778 5.24961 5.25660 5.28706 5.29674 5.30274 5.31338 5.31716 5.33828 5.37930 5.38430 5.39181 5.40706 5.42483 5.46112 5.46732 5.47383 5.53680 5.56610 5.57353 5.58815 5.61087 5.63455 5.64280 5.65030 5.65261 5.69643 5.70141 5.79674 6.00982 6.25601 6.31004 6.33581 6.37553 6.44015 6.44148 6.50794 6.51430 6.52126 6.52257 6.53599 6.53797 6.55955 6.57477 6.60152 6.62026 6.64745 6.68256 6.73945 6.74804 6.77078 6.79798 6.83557 6.84774 6.85154 6.86484 6.87382 6.89256 6.90152 6.91987 6.96501 6.97008 7.03250 7.04146 7.09446 7.21652 7.23912 7.28077 7.32775 7.33723 7.58193 7.89284 7.91569 14.16170 14.17433 14.20326 14.22004 14.22774 14.23289 14.24303 14.25421 14.27032 14.27701 14.28841 14.30154 14.30691 14.31379 14.31627 14.33539 14.37531 14.43341 14.52020 14.52670 14.52984 14.54704 14.61893 14.66996 14.75876 14.80271 14.84689 14.89589 14.92259 14.93952 15.87024 19.20630 19.21422 19.22261 19.22775 19.24168 19.25236 19.26584 19.29635 19.33947 19.37693 19.41410 19.44836 19.46224 19.50248 19.52494 49.79157 49.83983 49.84742 49.88662 49.89297 49.99296 66.84178 66.93064 66.95414 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 1.134835 -0.447998 -0.376451 -0.417351 -0.856656 0.406589 0.678609 0.265164 0.358513 0.258281 -0.677865 0.257115 -0.684362 0.581950 0.499160 0.560378 -0.593293 0.268399 -0.581367 0.340986 -0.494040 0.252403 0.267001 1.00000 -3.7721 -1.3657 0.0419 4.0119 23.3503 -38.2034 -47.0311 6.2247 -0.3230 -5.0142 43.9784 -17.5753 -26.4030 6.2247 -0.3230 -5.0142 -128.2858 6.7357 4.6275 -47.8679 -99.1605 -35.8353 20.7656 5.6064 -5.4241 -6.1481 -885.9621 -331.0378 -284.5354 429.8784 -185.3868 -47.5506 -30.0338 -37.3427 -7.3550 -157.8135 -326.5168 -124.0460 -82.4192 58.6282 47.6750 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF49 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9449045 RMSD=8.418e-09 Dipole=-1.5626318,0.125274,-0.1839563 Quadrupole=31.8681806,-17.9854384,-13.8827422,-5.1704154,-5.5073155,4.999603 PG=C01 [X(B1F3H13O6)] 0 0.5881156037 -0.4502389235 0.2811525983 0 -0.4834532892 -0.164744319 -0.6047071735 0 1.473431484 0.6141062868 0.3038539583 0 0.0868087891 -0.7511615043 1.5541224988 0 1.285512861 -1.6830756331 -0.2300775493 0 -1.8217111701 0.6865705107 -0.2289257486 0 2.1822821168 -1.5634826311 -0.9047969386 0 4.6456341658 1.5558428175 -1.0361656675 0 -1.1893480859 0.1279654128 2.6247885991 0 -5.4737052371 1.0763351258 -1.0393803144 0 3.2237862886 -1.38453301 -1.6308894171 0 3.1464168517 -1.6023414997 -2.5669822357 0 -2.5564409004 1.1457062588 0.2529036509 0 -2.4043433157 0.9993495919 1.2716477775 0 3.5700348336 -0.4485519334 -1.5367088424 0 -3.4685990221 0.8459369373 -0.0656715568 0 -2.0173162749 0.6374742484 2.6369865443 0 -1.9871814264 1.2583564674 3.3734087776 0 3.8128684253 1.105194414 -1.2105097186 0 3.1639416623 1.4122245327 -0.5628222028 0 -4.8849245346 0.4710843987 -0.5743819363 0 -5.3565915911 -0.3594149888 -0.4465933439 0 1.3979973766 -2.3724930787 0.4356622745