Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF7 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:.2764,.104,.6821;-.1097,.035,-.6689;-.1233,1.292,1.2476;-.2313,-.9884,1.3653;1.7861,.0576,.6793;-1.7455,.5343,-.8249;2.2962,-.8002,.1791;3.211,-.5653,-3.3819;-3.4243,3.4018,.9026;-2.477,-1.2887,1.58;2.9102,-1.7571,-.4146;2.4614,-2.6075,-.3712;-2.6755,.7417,-.572;-2.6938,1.6746,-.1212;3.1492,-1.5792,-1.3685;-2.9755,.0193,.1068;-2.6388,2.9834,.5382;-1.9274,3.0785,1.18;3.5227,-1.3383,-2.9048;4.4253,-1.4966,-3.1931;-3.2808,-.9667,1.1538;-3.8217,-1.7324,.9377;2.195,.2743,1.5263; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141278/Gau-8400.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141278/" 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/ CONF7 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 1.4068 1.3751 1.3849 1.5103 1.7174 1.1164 0.9652 0.9858 1.2826 0.9604 0.9617 0.9651 0.9625 0.9993 1.0362 1.0357 1.4666 1.5993 1.4702 0.9628 0.9606 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 2 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 6 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 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.9484 109.5387 105.7321 111.8376 108.5324 110.0667 109.5367 118.7586 114.5193 111.8472 159.4582 114.5217 115.0548 108.172 108.5201 107.1317 109.7366 121.8687 107.9325 114.5593 121.5051 106.7647 118.8774 111.4243 107.576 119.3759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 22 1 2 1 22 1 2 1 -1 -1 -1 -1 -2 -2 -2 -2 181.6589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.7383 180.4938 174.7174 178.8224 179.4776 181.6544 177.3095 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -46.0995 77.8527 -163.5784 -55.9033 168.2977 -174.9936 49.2075 62.3139 -73.4851 -19.9546 -34.1572 92.3192 103.5756 -129.9479 79.8902 -38.5301 -7.5649 129.4761 121.6886 -101.2704 -178.1237 -45.2458 -62.3199 70.558 24.4653 -101.8125 -91.2919 142.4302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 661.1610103790 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= 1.79D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 41 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00067 0.00113 0.00190 0.00221 0.00226 0.00312 0.00483 0.00729 0.00810 0.01216 0.01381 0.01662 0.01827 0.01997 0.02541 0.03055 0.03487 0.03730 0.04041 0.04188 0.04625 0.05165 0.05576 0.07801 0.09149 0.09516 0.10929 0.11161 0.11576 0.12430 0.12721 0.12853 0.14034 0.14318 0.15001 0.15847 0.16094 0.16113 0.16389 0.16718 0.17741 0.21643 0.24421 0.27702 0.30329 0.36741 0.40593 0.40960 0.43670 0.45448 0.47489 0.50055 0.50438 0.54363 0.54835 0.54979 0.55092 0.55229 0.55366 0.55588 0.57823 0.81195 -6.77428318e-08 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.65355 2.62940 2.64251 2.86418 3.33371 2.03503 1.82486 1.85959 2.57197 1.82001 1.81927 1.83457 1.81948 1.87093 1.94886 1.95015 2.81524 3.14525 2.82028 1.82855 1.82063 1.81978 1.94344 1.91355 1.88167 1.95230 1.86857 1.90204 2.05275 2.08304 1.98986 1.95906 2.60896 2.08927 2.12629 1.90613 1.85406 1.85192 1.90561 2.28345 1.91594 1.99115 2.23803 1.86837 2.17446 1.97749 1.90865 2.22604 3.17953 2.94736 3.17603 2.95913 3.16056 3.10079 3.11151 3.10189 -0.92151 1.24843 -2.96633 -1.48747 2.41249 2.70291 0.31969 0.58831 -1.79491 -0.05829 -0.49914 2.01820 1.89611 -1.86974 1.13392 -0.89279 -1.03721 2.01827 1.54474 -1.68296 2.80506 -0.83472 -1.54024 1.10316 0.42095 -2.04671 -1.51814 2.29739 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00007 0.00007 0.00012 0.00004 -0.00001 -0.00000 -0.00009 0.00001 0.00001 0.00003 -0.00000 0.00004 -0.00003 0.00007 0.00013 -0.00035 -0.00016 -0.00000 0.00001 0.00001 0.00005 0.00001 -0.00002 -0.00001 0.00003 -0.00005 -0.00015 -0.00009 0.00006 -0.00001 0.00010 0.00006 0.00001 0.00004 0.00000 -0.00010 -0.00000 -0.00024 -0.00007 0.00003 -0.00003 -0.00007 0.00014 0.00011 -0.00001 -0.00045 0.00003 0.00006 -0.00011 0.00003 -0.00000 -0.00003 -0.00000 0.00004 0.00038 0.00040 0.00033 -0.00003 0.00002 -0.00009 -0.00004 -0.00006 -0.00001 -0.00029 0.00014 0.00035 0.00012 0.00034 0.00022 0.00027 -0.00016 0.00041 -0.00001 0.00056 0.00047 -0.00023 0.00037 -0.00034 -0.00016 0.00045 -0.00013 0.00048 0.00006 -0.00007 -0.00003 0.00006 -0.00034 0.00001 0.00000 0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00005 0.00000 0.00017 -0.00000 -0.00004 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00006 0.00004 0.00001 0.00003 -0.00028 0.00006 -0.00007 -0.00000 0.00039 0.00007 0.00004 -0.00002 -0.00001 0.00002 0.00009 0.00005 0.00002 0.00007 -0.00004 -0.00002 0.00004 -0.00005 0.00002 -0.00021 -0.00000 -0.00012 -0.00004 -0.00001 -0.00004 -0.00004 0.00012 0.00008 -0.00005 -0.00002 -0.00003 0.00008 0.00010 0.00010 0.00012 0.00004 0.00005 -0.00001 0.00019 0.00033 0.00016 0.00030 0.00010 -0.00000 0.00039 0.00000 0.00049 0.00010 -0.00047 -0.00002 -0.00045 -0.00001 -0.00009 0.00036 -0.00012 0.00033 0.00003 -0.00010 0.00004 0.00013 -0.00022 0.00005 -0.00001 0.00002 -0.00013 0.00001 0.00001 0.00001 -0.00000 0.00003 -0.00008 0.00008 0.00031 -0.00036 -0.00020 -0.00001 0.00001 0.00001 0.00006 -0.00001 -0.00008 0.00003 0.00004 -0.00003 -0.00043 -0.00003 -0.00001 -0.00001 0.00049 0.00012 0.00006 0.00001 -0.00001 -0.00009 0.00008 -0.00018 -0.00004 0.00010 -0.00007 -0.00009 0.00018 0.00006 0.00002 -0.00066 0.00003 -0.00006 -0.00015 0.00002 -0.00004 -0.00007 0.00012 0.00012 0.00032 0.00038 0.00030 0.00005 0.00012 0.00001 0.00008 -0.00003 0.00004 -0.00030 0.00033 0.00068 0.00029 0.00064 0.00032 0.00027 0.00023 0.00041 0.00049 0.00066 0.00001 -0.00026 -0.00009 -0.00035 -0.00025 0.00081 -0.00025 0.00082 2.65358 2.62930 2.64255 2.86431 3.33348 2.03508 1.82485 1.85961 2.57184 1.82003 1.81928 1.83459 1.81947 1.87097 1.94877 1.95023 2.81554 3.14489 2.82009 1.82854 1.82064 1.81979 1.94350 1.91354 1.88159 1.95232 1.86861 1.90201 2.05232 2.08301 1.98985 1.95905 2.60945 2.08939 2.12635 1.90614 1.85405 1.85184 1.90569 2.28326 1.91590 1.99125 2.23796 1.86828 2.17464 1.97754 1.90866 2.22538 3.17956 2.94730 3.17588 2.95914 3.16052 3.10072 3.11164 3.10202 -0.92119 1.24881 -2.96604 -1.48742 2.41261 2.70292 0.31976 0.58828 -1.79487 -0.05859 -0.49881 2.01888 1.89640 -1.86910 1.13424 -0.89251 -1.03698 2.01868 1.54523 -1.68230 2.80507 -0.83498 -1.54033 1.10282 0.42070 -2.04590 -1.51838 2.29820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000011 0.001544 0.000542 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.230999e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 1.4042 1.3914 1.3984 1.5157 1.7641 1.0769 0.9657 0.9841 1.361 0.9631 0.9627 0.9708 0.9628 0.9901 1.0313 1.032 1.4898 1.6644 1.4924 0.9676 0.9634 0.963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 2 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 6 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 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.3512 109.6386 107.8118 111.8584 107.0613 108.9789 117.614 119.3493 114.0108 112.246 149.4825 119.7061 121.8276 109.213 106.2298 106.1074 109.1834 130.8319 109.7755 114.0845 128.2299 107.0499 124.5876 113.3016 109.3573 127.5428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 22 1 2 1 22 1 2 -1 -1 -1 -1 -2 -2 -2 182.1739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.8711 181.9732 169.5455 181.0866 177.6622 178.2766 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 23 23 2 2 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 -52.7987 71.5297 -169.9584 -85.226 138.2256 154.8651 18.3167 33.7077 -102.8407 -3.3399 -28.5985 115.6344 108.6391 -107.128 64.9687 -51.1528 -59.4279 115.6384 88.5072 -96.4265 160.718 -47.8262 -88.2492 63.2066 24.1185 -117.268 -86.9828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0197617737 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:.2764,.104,.682;-.1097,.035,-.6689;-.1233,1.292,1.2476;-.2313,-.9884,1.3653;1.7861,.0576,.6793;-1.7456,.5343,-.8249;2.2962,-.8002,.1791;3.211,-.5653,-3.3819;-3.4243,3.4018,.9026;-2.477,-1.2886,1.58;2.9102,-1.7571,-.4146;2.4614,-2.6075,-.3712;-2.6755,.7417,-.572;-2.6938,1.6746,-.1212;3.1492,-1.5792,-1.3685;-2.9755,.0193,.1068;-2.6388,2.9834,.5382;-1.9274,3.0785,1.18;3.5227,-1.3383,-2.9048;4.4253,-1.4965,-3.1931;-3.2808,-.9667,1.1538;-3.8217,-1.7324,.9377;2.195,.2743,1.5263; 0.000000 1.406771 0.000000 1.375134 2.292001 0.000000 1.384858 2.280340 2.285955 0.000000 1.510332 2.326432 2.343576 2.373657 0.000000 2.558222 1.717439 2.738764 3.067318 3.868098 0.000000 2.269314 2.684201 3.372362 2.798282 1.116364 4.373141 0.000000 5.057184 4.329874 5.999934 5.879089 4.348768 5.684628 3.684088 0.000000 4.961803 4.979101 3.932761 5.448195 6.195247 3.744961 7.134681 8.838670 0.000000 3.213616 3.523314 3.508573 2.275886 4.560427 3.105123 4.998447 7.582700 4.832817 0.000000 3.406300 3.520805 4.611068 3.691565 2.398642 5.205269 1.282634 3.211771 8.274941 5.763677 0.000000 3.638037 3.698886 4.950449 3.589883 2.943173 5.270203 1.896397 3.714344 8.507342 5.471247 0.962503 0.000000 3.270098 2.663123 3.182373 3.566622 4.683978 0.985805 5.259223 6.652449 3.132251 2.965321 6.121205 6.135589 0.000000 3.454618 3.108976 2.937242 3.919837 4.829559 1.641497 5.578034 7.107448 2.136599 3.423738 6.577779 6.706302 1.036223 0.000000 3.910296 3.703446 5.079047 4.387486 2.954766 5.359203 1.931166 2.255106 8.554450 6.358653 0.999319 1.589023 6.320485 6.803185 0.000000 3.303498 2.968935 3.325045 3.182739 4.795992 1.626668 5.335455 7.126401 3.503684 2.032118 6.169977 6.057070 1.035719 1.694500 6.499501 0.000000 4.100025 4.067730 3.113137 4.717535 5.306538 2.941734 6.228818 7.885453 0.961711 4.400212 7.360101 7.622104 2.501789 1.466573 7.612698 3.014182 0.000000 3.735355 3.998222 2.539891 4.410336 4.813159 3.244338 5.821076 7.777638 1.556319 4.419782 7.023418 7.348362 3.014957 2.061960 7.345810 3.407229 0.962830 0.000000 5.048188 4.481071 6.120023 5.696361 4.220263 5.965558 3.362199 0.960401 9.231824 7.490870 2.598378 3.025905 6.941697 7.447915 1.599313 7.289720 8.276232 8.117791 0.000000 5.898446 5.411449 6.941595 6.536117 4.937275 6.914673 4.048430 1.541887 10.118555 8.394536 3.175449 3.613049 7.893173 8.377023 2.228124 8.243746 9.159372 8.967306 0.960632 0.000000 3.744723 3.792270 3.883317 3.056949 5.191100 2.919779 5.663962 7.929512 4.378002 0.965112 6.435305 6.163670 2.502682 2.991068 6.934131 1.470201 4.048971 4.265708 7.930862 8.863453 0.000000 4.498083 4.414031 4.787615 3.691603 5.892225 3.543307 6.234841 8.335474 5.149624 1.554942 6.866454 6.477410 3.116757 3.741780 7.344111 2.115377 4.878267 5.176133 8.298263 9.226754 0.962095 0.000000 2.103025 3.191907 2.547161 2.739906 0.965216 4.596073 1.726233 5.082107 6.461164 4.926807 2.899195 3.460661 5.323881 5.345625 3.567321 5.367869 5.628599 4.997795 4.898827 5.512105 5.627024 6.369819 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:-.0726,.1111,.7072;-.1948,-.3434,-.6185;.8925,-.598,1.383;.1916,1.4706,.7083;-1.4092,-.1576,1.357;1.3665,-.5149,-1.3131;-2.329,.2689,.8898;-4.1874,-1.6881,-1.6181;4.436,-1.9216,.3069;2.1128,2.2859,-.1993;-3.4059,.7198,.3585;-3.3105,1.5744,-.074;2.336,-.3954,-1.4459;2.8377,-1.0097,-.7789;-3.8564,.0962,-.2793;2.5524,.596,-1.2389;3.4798,-1.8761,.2151;3.0994,-1.8224,1.0979;-4.5887,-.8658,-1.3262;-5.5277,-1.0383,-1.2196;2.7956,1.9809,-.8095;2.919,2.6662,-1.4734;-1.415,-.0584,2.3171; 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0.000000 1.404198 0.000000 1.391421 2.308796 0.000000 1.398356 2.290639 2.310904 0.000000 1.515658 2.360305 2.338965 2.373011 0.000000 2.716671 1.764121 3.019592 3.181144 4.022438 0.000000 2.248755 2.928356 3.304865 2.608795 1.076891 4.632180 0.000000 5.864927 5.617409 7.079345 6.155339 4.909151 7.124875 4.114301 0.000000 4.650297 4.637293 3.601547 5.270378 5.824824 3.738855 6.806037 10.140825 0.000000 2.931075 3.254800 3.365639 1.931848 4.236644 3.058561 4.502953 7.642863 4.991820 0.000000 3.464391 3.990297 4.606613 3.438804 2.437391 5.642274 1.361029 3.346113 8.097552 5.191080 0.000000 3.762817 4.319140 4.950666 3.363317 3.040664 5.824254 2.019456 3.766827 8.389446 4.918728 0.962825 0.000000 3.346910 2.659229 3.377915 3.605897 4.770997 0.984053 5.414940 8.067412 3.265779 2.978114 6.433058 6.540840 0.000000 3.407941 2.971160 3.015700 3.858285 4.808381 1.612203 5.606136 8.564261 2.240918 3.393599 6.755255 6.941869 1.031290 0.000000 4.155937 4.428531 5.335258 4.259417 3.075187 6.094523 2.062487 2.383632 8.742174 5.952804 0.990055 1.592053 6.952648 7.328663 0.000000 3.303954 2.907917 3.439504 3.152510 4.795356 1.611464 5.331445 8.147811 3.717073 2.077521 6.251972 6.217533 1.031974 1.681651 6.854691 0.000000 3.742865 3.675183 2.805474 4.414296 4.956564 2.852339 5.915664 9.198171 0.962718 4.270010 7.194035 7.488619 2.509066 1.489760 7.819770 3.005058 0.000000 3.204656 3.454822 2.044712 3.950250 4.294028 3.105951 5.291808 8.801818 1.579077 4.137141 6.601447 6.929823 2.979371 2.081399 7.273390 3.320844 0.967628 0.000000 5.550926 5.536895 6.730340 5.784472 4.458418 7.150213 3.572440 0.963109 9.982803 7.390051 2.653883 3.111186 8.072338 8.506403 1.664393 8.085294 9.049712 8.567096 0.000000 6.342327 6.411920 7.456823 6.588473 5.137648 8.059888 4.254699 1.549164 10.768659 8.248154 3.287424 3.735039 8.983801 9.378945 2.349245 8.999078 9.850064 9.322602 0.963434 0.000000 3.531854 3.592200 3.786624 2.781064 4.953443 2.879175 5.310323 8.312233 4.641180 0.970815 6.053197 5.813849 2.513777 2.978634 6.766832 1.492430 4.001765 4.082856 8.136324 9.023256 0.000000 4.393409 4.410950 4.727844 3.486851 5.754578 3.650924 5.997265 8.780437 5.432460 1.577839 6.593540 6.235949 3.235507 3.787454 7.287452 2.214997 4.861411 5.001076 8.625525 9.516212 0.962987 0.000000 2.102587 3.129092 2.384825 2.937805 0.965673 4.672565 1.696943 5.500885 5.868961 4.774353 2.926173 3.561399 5.339527 5.209502 3.589723 5.373469 5.087581 4.298326 4.955369 5.507126 5.495715 6.326709 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:.0607,-.385,.349;.2336,-.2083,-1.0332;1.0226,-1.2422,.8744;.0684,.8596,.9865;-1.2875,-1.0422,.5673;1.8284,.2879,-1.601;-2.1708,-.4288,.6237;-5.2859,.226,-1.983;4.4415,-1.8924,-.0526;1.5607,2.0802,.863;-3.3145,.3028,.7196;-3.2763,1.207,1.0483;2.7537,.5568,-1.401;3.2034,-.2615,-.9632;-4.0384,.2304,.0482;2.687,1.3184,-.7078;3.5783,-1.5147,-.2502;2.9372,-1.7958,.4179;-5.2959,.0776,-1.0314;-6.1742,-.2478,-.8055;2.4083,2.2527,.4222;2.606,3.194,.4676;-1.2818,-1.7375,1.2375; 1.4485046 0.3654603 0.3448464 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= 304 304 304 304 304 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= 1.78D-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 -3.14570689e-01 -1.07552743e-02 -5.18410494e-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 0.005723921 -0.000162658 0.000544748 -0.002639691 0.000055393 -0.007233417 -0.004053445 0.007246910 0.003481404 -0.005261056 -0.005641581 0.003718351 0.002168789 0.000292658 0.000801535 0.000744552 -0.000110526 -0.000837659 -0.001899537 0.002192791 0.001123649 -0.001497956 0.002487934 -0.002492042 -0.002131108 0.002232534 0.000485417 0.004531702 -0.001216798 0.002095807 0.001283737 -0.001561424 -0.001722457 -0.000358278 -0.002233935 0.000417255 0.000300385 0.000069885 -0.000021755 -0.000030277 -0.001850351 -0.001118976 -0.000043768 -0.000615273 0.000936825 0.000469540 0.001453568 -0.001186751 -0.000205398 -0.000673027 -0.001039493 0.003515193 0.000022383 0.002094002 -0.000835565 -0.000822390 0.002038246 0.003463198 -0.000955358 -0.001845088 -0.000347547 0.001009404 -0.000993544 -0.002195728 -0.002117614 0.000465365 -0.000701662 0.000897474 0.000288580 0.007246910 0.002375234 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901955244540 -783.901957668557 -0.000002424017 -783.901957668555 0.000000000002 -783.901957699919 -0.000000031364 -783.901957700586 -0.000000000666 -783.901957700630 -0.000000000045 -783.901957700640 -0.000000000010 -783.901957701 7 7.815331630182e+02 -3.166365448313e+03 9.411284309147e+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) PT13845S Wed Jun 28 09:30:19 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 0.937802 -0.406472 -0.380548 -0.379436 -0.731886 0.355522 0.594619 0.309137 0.320732 0.332128 -0.669842 0.303779 -0.606460 0.544077 0.484446 0.490240 -0.584150 0.320280 -0.600933 0.314292 -0.586853 0.322760 0.316765 1.00000 -24.79261 -24.79022 -24.78844 -19.34078 -19.32470 -19.29363 -19.29310 -19.28851 -19.27946 -7.01487 -1.35100 -1.30731 -1.30447 -1.24694 -1.22151 -1.18303 -1.17921 -1.17875 -1.16370 -0.75127 -0.74857 -0.74445 -0.73332 -0.70797 -0.70767 -0.70597 -0.68946 -0.67842 -0.65386 -0.64491 -0.60380 -0.59081 -0.56743 -0.56301 -0.55840 -0.55332 -0.54572 -0.53796 -0.53301 -0.52646 -0.51463 -0.50801 -0.48879 -0.48775 -0.48650 -0.47119 -0.13541 -0.12056 -0.10548 -0.09718 -0.07463 -0.07174 -0.04016 -0.03345 -0.03048 -0.01662 -0.00419 -0.00156 0.00330 0.01309 0.01437 0.02027 0.02764 0.03597 0.04186 0.04416 0.05239 0.05807 0.06598 0.06888 0.07650 0.07843 0.08325 0.08804 0.09451 0.10938 0.11254 0.11814 0.11923 0.12756 0.13222 0.14104 0.14742 0.15902 0.16221 0.16746 0.17713 0.18298 0.19659 0.19898 0.21345 0.22126 0.23330 0.23762 0.24315 0.26146 0.27239 0.30871 0.33080 0.33313 0.34928 0.35908 0.36541 0.36825 0.37560 0.38405 0.39127 0.39636 0.41042 0.41644 0.42737 0.44122 0.44397 0.46028 0.46848 0.48519 0.49373 0.50531 0.51668 0.62837 0.76166 0.76375 0.78638 0.79674 0.80934 0.82433 0.83112 0.83765 0.84620 0.86411 0.87106 0.87787 0.88531 0.88951 0.90209 0.90483 0.91337 0.93266 0.95421 1.00981 1.05989 1.08615 1.11368 1.11752 1.12594 1.13408 1.13897 1.15070 1.18233 1.18939 1.20218 1.23073 1.23872 1.25336 1.25708 1.26663 1.27532 1.28630 1.29046 1.30393 1.31101 1.31787 1.33298 1.33897 1.35501 1.37004 1.38979 1.39544 1.40507 1.42771 1.44470 1.47481 1.47897 1.50004 1.54653 1.56355 1.57629 1.60420 1.66885 1.71733 1.72242 1.72925 1.79115 1.80079 1.84105 1.85254 1.86276 1.87906 1.89958 1.92158 1.93617 1.96031 1.99859 2.02940 2.08162 2.09596 2.10747 2.13279 2.13988 2.18633 2.20600 2.21460 2.24640 2.26461 2.32389 2.34103 2.34844 2.42711 2.45503 2.50594 2.51565 2.55035 2.58684 2.59379 2.67539 2.71091 2.92310 2.96425 2.97927 2.98482 2.99006 2.99383 3.01427 3.02616 3.07364 3.08210 3.09388 3.11983 3.13532 3.16479 3.18991 3.20082 3.31315 3.44405 3.54401 3.55742 3.56830 3.57576 3.61179 3.62983 3.65219 3.65571 3.66230 3.67533 3.68436 3.69138 3.70363 3.71838 3.72734 3.75168 3.75605 3.76328 3.77142 3.82595 3.84234 3.95165 4.10292 4.11823 4.23689 4.50024 4.52354 4.78548 4.79115 4.79782 4.82039 4.88355 4.94585 5.12947 5.14456 5.20800 5.21880 5.33379 5.47841 5.48051 5.49356 5.51986 5.54077 5.63840 5.74094 6.15827 6.16892 6.24421 6.25550 6.32441 6.34613 6.42174 6.47395 6.47841 14.39651 49.70225 49.70623 49.73541 49.74002 49.74666 49.77884 66.68382 66.69569 66.70361 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 1.033360 -0.369933 -0.446602 -0.419744 -0.760259 0.336729 0.618399 0.316471 0.346361 0.334331 -0.727537 0.310679 -0.490172 0.489895 0.503539 0.472531 -0.626529 0.331939 -0.626962 0.314122 -0.626228 0.337578 0.348033 1.00000 -9.62928963e-01 4.35813835e-01 -2.75267630e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4475 1.1077 -0.0700 2.6874 25.0612 -37.4792 -52.8013 -0.9207 7.7951 -1.9691 46.8010 -15.7394 -31.0616 -0.9207 7.7951 -1.9691 -189.8642 34.5609 -10.4428 43.1512 -26.0561 -59.0849 -31.9908 0.4021 21.3831 -0.6950 -266.7337 -291.6099 -277.4866 -122.1841 408.0370 75.4198 10.7011 69.2040 -6.3942 -346.8985 -364.0839 -119.9256 -1.1614 7.5334 -10.1918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9019577 1.525E-9 1.814E-5 19.4695025,-6.8565943,-12.6129082,-12.8842828,-19.8095079,11.2106964 C01 [X(B1F3H13O6)] 0.6409308 -0.7461954 -0.3877161 -0.000035231 0.000034364 0.000080067 0.000001307 -0.000011917 -0.000049956 0.000009212 -0.000023138 -0.000020269 0.000000118 -0.000004429 -0.000006242 0.000034625 0.000002470 -0.000028584 0.000005726 0.000016173 0.000026155 0.000013806 -0.000005246 -0.000001994 0.000001988 -0.000001140 -0.000004927 -0.000008880 -0.000003795 -0.000009880 -0.000006639 0.000007719 -0.000001305 -0.000023966 0.000012031 0.000004354 0.000010943 -0.000005896 -0.000007100 -0.000004736 -0.000008782 0.000019077 -0.000016691 -0.000014011 -0.000030547 -0.000001799 -0.000001379 0.000007675 -0.000013688 -0.000008538 -0.000010010 0.000026749 0.000009642 0.000021707 -0.000000401 0.000001676 -0.000002226 0.000000532 0.000000792 0.000013890 0.000001518 0.000000483 -0.000012537 0.000027526 -0.000011575 0.000017536 -0.000013162 0.000009563 -0.000010995 -0.000008857 0.000004933 0.000006110 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:.0666,.3566,.4037;-.526,.5687,-.8515;-.2621,1.3714,1.2971;-.2989,-.9029,.8892;1.5704,.3964,.2191;-2.268,.8437,-.8974;2.0894,-.4987,-.0797;3.8132,-1.674,-3.6258;-3.1914,3.4402,1.6294;-2.1414,-1.4172,1.1586;2.794,-1.6062,-.4394;2.4645,-2.4792,-.202;-3.1296,.9028,-.4257;-3.0548,1.7107,.2109;3.2724,-1.6625,-1.3043;-3.2108,.0382,.1318;-2.6573,2.8214,1.1208;-1.8054,2.6867,1.5595;4.1382,-1.7552,-2.7228;5.0965,-1.8404,-2.7741;-3.0655,-1.1581,1.0123;-3.6241,-1.9422,1.0337;2.039,.8759,.914; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF7 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:.0666,.3566,.4037;-.526,.5687,-.8515;-.2621,1.3714,1.2971;-.2989,-.9029,.8892;1.5704,.3964,.2191;-2.268,.8437,-.8974;2.0894,-.4987,-.0797;3.8132,-1.674,-3.6258;-3.1914,3.4402,1.6294;-2.1414,-1.4172,1.1586;2.794,-1.6062,-.4394;2.4645,-2.4792,-.202;-3.1296,.9028,-.4257;-3.0548,1.7107,.2109;3.2724,-1.6625,-1.3043;-3.2108,.0382,.1318;-2.6573,2.8214,1.1208;-1.8054,2.6867,1.5595;4.1382,-1.7552,-2.7228;5.0965,-1.8404,-2.7741;-3.0655,-1.1581,1.0123;-3.6241,-1.9422,1.0337;2.0391,.8759,.914; Optimization basicity/ CONF7 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/CONF7/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 1.4042 1.3914 1.3984 1.5157 1.7641 1.0769 0.9657 0.9841 1.361 0.9631 0.9627 0.9708 0.9628 0.9901 1.0313 1.032 1.4898 1.6644 1.4924 0.9676 0.9634 0.963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 2 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 6 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 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.3512 109.6386 107.8118 111.8584 107.0613 108.9789 117.614 119.3493 114.0108 112.246 149.4825 119.7061 121.8276 109.213 106.2298 106.1074 109.1834 130.8319 109.7755 114.0845 128.2299 107.0499 124.5876 113.3016 109.3573 127.5428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 22 1 2 1 22 1 2 1 -1 -1 -1 -1 -2 -2 -2 -2 182.1739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.8711 181.9732 169.5455 181.0866 177.6622 178.2766 177.7253 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -52.7987 71.5297 -169.9584 -85.226 138.2256 154.8651 18.3167 33.7077 -102.8407 -3.3399 -28.5985 115.6344 108.6391 -107.128 64.9687 -51.1528 -59.4279 115.6384 88.5072 -96.4265 160.718 -47.8262 -88.2492 63.2066 24.1185 -117.268 -86.9828 131.6306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00044 0.00057 0.00088 0.00094 0.00127 0.00147 0.00200 0.00302 0.00419 0.00469 0.00884 0.01178 0.01209 0.01495 0.01720 0.01958 0.02083 0.02291 0.02712 0.02777 0.02964 0.03055 0.03237 0.03472 0.03569 0.03950 0.04462 0.04609 0.04904 0.05196 0.06499 0.07674 0.08041 0.08805 0.09107 0.09704 0.09786 0.10372 0.10475 0.11187 0.13527 0.15382 0.18153 0.25726 0.27873 0.29615 0.30154 0.32455 0.36329 0.38098 0.40353 0.44625 0.44886 0.50303 0.51809 0.52716 0.53478 0.53837 0.53856 0.53967 0.53972 0.81636 Angle between quadratic step and forces= 75.33 degrees. 1 2 3 0.00325414 0.00001286 0.00000000 0.00000407 0.00000063 0.00000063 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.65355 2.62940 2.64251 2.86418 3.33371 2.03503 1.82486 1.85959 2.57197 1.82001 1.81927 1.83457 1.81948 1.87093 1.94886 1.95015 2.81524 3.14525 2.82028 1.82855 1.82063 1.81978 1.94344 1.91355 1.88167 1.95230 1.86857 1.90204 2.05275 2.08304 1.98986 1.95906 2.60896 2.08927 2.12629 1.90613 1.85406 1.85192 1.90561 2.28345 1.91594 1.99115 2.23803 1.86837 2.17446 1.97749 1.90865 2.22604 3.17953 2.94736 3.17603 2.95913 3.16056 3.10079 3.11151 3.10189 -0.92151 1.24843 -2.96633 -1.48747 2.41249 2.70291 0.31969 0.58831 -1.79491 -0.05829 -0.49914 2.01820 1.89611 -1.86974 1.13392 -0.89279 -1.03721 2.01827 1.54474 -1.68296 2.80506 -0.83472 -1.54024 1.10316 0.42095 -2.04671 -1.51814 2.29739 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00026 -0.00006 0.00023 -0.00237 -0.00003 0.00001 0.00014 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00046 0.00013 0.00143 0.00023 -0.00034 -0.00009 0.00000 0.00002 -0.00002 -0.00011 -0.00011 0.00018 0.00007 -0.00003 -0.00164 -0.00012 -0.00034 -0.00008 0.00245 0.00069 0.00032 0.00004 -0.00007 -0.00002 0.00030 0.00055 0.00009 0.00090 -0.00051 -0.00009 0.00071 -0.00021 0.00000 -0.00156 -0.00003 -0.00062 -0.00046 0.00009 -0.00007 0.00003 0.00003 0.00018 0.00178 0.00192 0.00176 -0.00235 -0.00162 -0.00231 -0.00158 -0.00256 -0.00183 -0.00437 0.00192 0.00378 0.00110 0.00297 0.00380 0.00351 -0.00309 -0.00111 -0.00136 0.00062 -0.00353 0.00075 -0.00365 0.00063 -0.00176 0.00141 -0.00181 0.00135 0.00027 -0.00026 -0.00006 0.00023 -0.00237 -0.00003 0.00001 0.00014 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00046 0.00013 0.00143 0.00023 -0.00034 -0.00009 0.00000 0.00002 -0.00002 -0.00011 -0.00011 0.00018 0.00007 -0.00003 -0.00164 -0.00012 -0.00034 -0.00009 0.00245 0.00069 0.00032 0.00004 -0.00007 -0.00002 0.00030 0.00055 0.00009 0.00090 -0.00051 -0.00009 0.00071 -0.00021 -0.00000 -0.00156 -0.00003 -0.00062 -0.00046 0.00009 -0.00007 0.00003 0.00003 0.00018 0.00178 0.00192 0.00176 -0.00235 -0.00162 -0.00231 -0.00158 -0.00256 -0.00183 -0.00437 0.00192 0.00378 0.00110 0.00297 0.00380 0.00351 -0.00308 -0.00111 -0.00136 0.00062 -0.00353 0.00075 -0.00365 0.00063 -0.00176 0.00141 -0.00181 0.00135 2.65382 2.62915 2.64246 2.86441 3.33134 2.03500 1.82487 1.85973 2.57194 1.82002 1.81925 1.83455 1.81946 1.87089 1.94840 1.95028 2.81667 3.14548 2.81995 1.82846 1.82063 1.81980 1.94343 1.91345 1.88157 1.95248 1.86865 1.90201 2.05111 2.08291 1.98953 1.95898 2.61141 2.08996 2.12661 1.90617 1.85399 1.85190 1.90591 2.28400 1.91604 1.99205 2.23753 1.86828 2.17518 1.97727 1.90864 2.22448 3.17950 2.94674 3.17557 2.95922 3.16049 3.10082 3.11155 3.10207 -0.91973 1.25035 -2.96457 -1.48982 2.41087 2.70059 0.31810 0.58576 -1.79674 -0.06266 -0.49722 2.02198 1.89721 -1.86677 1.13772 -0.88928 -1.04030 2.01716 1.54338 -1.68234 2.80153 -0.83398 -1.54389 1.10379 0.41919 -2.04531 -1.51995 2.29874 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000011 0.009473 0.003256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.688825e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 659.8218261599 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) -0.0199294801 0.000000 1.404198 0.000000 1.391421 2.308796 0.000000 1.398356 2.290639 2.310904 0.000000 1.515658 2.360305 2.338965 2.373011 0.000000 2.716671 1.764121 3.019592 3.181144 4.022438 0.000000 2.248755 2.928356 3.304865 2.608795 1.076891 4.632180 0.000000 5.864927 5.617409 7.079345 6.155339 4.909151 7.124875 4.114301 0.000000 4.650297 4.637293 3.601547 5.270378 5.824824 3.738855 6.806037 10.140825 0.000000 2.931075 3.254800 3.365639 1.931848 4.236644 3.058561 4.502953 7.642863 4.991820 0.000000 3.464391 3.990297 4.606613 3.438804 2.437391 5.642274 1.361029 3.346113 8.097552 5.191080 0.000000 3.762817 4.319140 4.950666 3.363317 3.040664 5.824254 2.019456 3.766827 8.389446 4.918728 0.962825 0.000000 3.346910 2.659229 3.377915 3.605897 4.770997 0.984053 5.414940 8.067412 3.265779 2.978114 6.433058 6.540840 0.000000 3.407941 2.971160 3.015700 3.858285 4.808381 1.612203 5.606136 8.564261 2.240918 3.393599 6.755255 6.941869 1.031290 0.000000 4.155937 4.428531 5.335258 4.259417 3.075187 6.094523 2.062487 2.383632 8.742174 5.952804 0.990055 1.592053 6.952648 7.328663 0.000000 3.303954 2.907917 3.439504 3.152510 4.795356 1.611464 5.331445 8.147811 3.717073 2.077521 6.251972 6.217533 1.031974 1.681651 6.854691 0.000000 3.742865 3.675183 2.805474 4.414296 4.956564 2.852339 5.915664 9.198171 0.962718 4.270010 7.194035 7.488619 2.509066 1.489760 7.819770 3.005058 0.000000 3.204656 3.454822 2.044712 3.950250 4.294028 3.105951 5.291808 8.801818 1.579077 4.137141 6.601447 6.929823 2.979371 2.081399 7.273390 3.320844 0.967628 0.000000 5.550926 5.536895 6.730340 5.784472 4.458418 7.150213 3.572440 0.963109 9.982803 7.390051 2.653883 3.111186 8.072338 8.506403 1.664393 8.085294 9.049712 8.567096 0.000000 6.342327 6.411920 7.456823 6.588473 5.137648 8.059888 4.254699 1.549164 10.768659 8.248154 3.287424 3.735039 8.983801 9.378945 2.349245 8.999078 9.850064 9.322602 0.963434 0.000000 3.531854 3.592200 3.786624 2.781064 4.953443 2.879175 5.310323 8.312233 4.641180 0.970815 6.053197 5.813849 2.513777 2.978634 6.766832 1.492430 4.001765 4.082856 8.136324 9.023256 0.000000 4.393409 4.410950 4.727844 3.486851 5.754578 3.650924 5.997265 8.780437 5.432460 1.577839 6.593540 6.235949 3.235507 3.787454 7.287452 2.214997 4.861411 5.001076 8.625525 9.516212 0.962987 0.000000 2.102587 3.129092 2.384825 2.937805 0.965673 4.672565 1.696943 5.500885 5.868961 4.774353 2.926173 3.561399 5.339527 5.209502 3.589723 5.373469 5.087581 4.298326 4.955369 5.507126 5.495715 6.326709 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:.0607,-.385,.349;.2336,-.2083,-1.0332;1.0226,-1.2422,.8744;.0684,.8596,.9865;-1.2875,-1.0422,.5673;1.8284,.2879,-1.601;-2.1708,-.4288,.6237;-5.2859,.226,-1.983;4.4415,-1.8924,-.0526;1.5607,2.0802,.863;-3.3145,.3028,.7196;-3.2763,1.207,1.0483;2.7537,.5568,-1.401;3.2034,-.2615,-.9632;-4.0384,.2304,.0482;2.687,1.3184,-.7078;3.5783,-1.5147,-.2502;2.9372,-1.7958,.4179;-5.2959,.0776,-1.0314;-6.1742,-.2478,-.8055;2.4083,2.2527,.4222;2.606,3.194,.4676;-1.2818,-1.7375,1.2375; 1.4485046 0.3654603 0.3448464 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= 1.78D-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 -783.901957700637 -783.901957701 1 7.815331683489e+02 -3.166365449464e+03 9.411284267344e+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= 2.76D+01 1.13D+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= 1.90D+00 1.99D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.61D-02 1.85D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.71D-05 7.20D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.36D-08 2.76D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 7.42D-11 9.48D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 4.96D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.570 -2.240 61.664 0.626 0.033 55.854 75.501 -2.121 73.060 0.486 -0.626 69.064 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2997.100S Wed Jun 28 09:37:28 2023 -24.79261 -24.79022 -24.78844 -19.34078 -19.32470 -19.29363 -19.29310 -19.28851 -19.27946 -7.01487 -1.35100 -1.30731 -1.30447 -1.24694 -1.22151 -1.18303 -1.17921 -1.17875 -1.16370 -0.75127 -0.74857 -0.74445 -0.73332 -0.70797 -0.70767 -0.70597 -0.68946 -0.67842 -0.65386 -0.64491 -0.60380 -0.59081 -0.56743 -0.56301 -0.55840 -0.55332 -0.54572 -0.53796 -0.53301 -0.52646 -0.51463 -0.50801 -0.48879 -0.48775 -0.48650 -0.47119 -0.13541 -0.12056 -0.10548 -0.09718 -0.07463 -0.07174 -0.04016 -0.03345 -0.03048 -0.01662 -0.00419 -0.00156 0.00330 0.01309 0.01437 0.02027 0.02764 0.03597 0.04186 0.04416 0.05239 0.05807 0.06598 0.06888 0.07650 0.07843 0.08325 0.08804 0.09451 0.10938 0.11254 0.11814 0.11923 0.12756 0.13222 0.14104 0.14742 0.15902 0.16221 0.16746 0.17713 0.18298 0.19659 0.19898 0.21345 0.22126 0.23330 0.23762 0.24315 0.26146 0.27239 0.30871 0.33080 0.33313 0.34928 0.35908 0.36541 0.36825 0.37560 0.38405 0.39127 0.39636 0.41042 0.41644 0.42737 0.44122 0.44397 0.46028 0.46848 0.48519 0.49373 0.50531 0.51668 0.62837 0.76166 0.76375 0.78638 0.79674 0.80934 0.82433 0.83112 0.83765 0.84620 0.86411 0.87106 0.87787 0.88531 0.88951 0.90209 0.90483 0.91337 0.93266 0.95421 1.00981 1.05989 1.08615 1.11368 1.11752 1.12594 1.13408 1.13897 1.15070 1.18233 1.18939 1.20218 1.23073 1.23872 1.25336 1.25708 1.26663 1.27532 1.28630 1.29046 1.30393 1.31101 1.31787 1.33298 1.33897 1.35501 1.37004 1.38979 1.39544 1.40507 1.42771 1.44470 1.47481 1.47897 1.50004 1.54653 1.56355 1.57629 1.60420 1.66885 1.71733 1.72242 1.72925 1.79115 1.80079 1.84105 1.85254 1.86276 1.87906 1.89958 1.92158 1.93617 1.96031 1.99859 2.02940 2.08162 2.09596 2.10747 2.13279 2.13988 2.18633 2.20600 2.21460 2.24640 2.26461 2.32389 2.34103 2.34844 2.42711 2.45503 2.50594 2.51565 2.55035 2.58684 2.59379 2.67539 2.71091 2.92310 2.96425 2.97927 2.98482 2.99006 2.99383 3.01427 3.02616 3.07364 3.08210 3.09388 3.11983 3.13532 3.16479 3.18991 3.20082 3.31315 3.44405 3.54401 3.55742 3.56830 3.57576 3.61179 3.62983 3.65219 3.65571 3.66230 3.67533 3.68436 3.69138 3.70363 3.71838 3.72734 3.75168 3.75605 3.76328 3.77142 3.82595 3.84234 3.95165 4.10292 4.11823 4.23689 4.50024 4.52354 4.78548 4.79115 4.79782 4.82039 4.88355 4.94585 5.12947 5.14456 5.20800 5.21880 5.33379 5.47841 5.48051 5.49356 5.51986 5.54077 5.63840 5.74094 6.15827 6.16892 6.24421 6.25550 6.32441 6.34613 6.42174 6.47395 6.47841 14.39651 49.70225 49.70623 49.73541 49.74002 49.74666 49.77884 66.68382 66.69569 66.70361 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 1.033361 -0.369933 -0.446602 -0.419744 -0.760259 0.336729 0.618399 0.316471 0.346361 0.334331 -0.727537 0.310679 -0.490172 0.489895 0.503539 0.472531 -0.626529 0.331939 -0.626962 0.314122 -0.626228 0.337578 0.348033 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 1.033361 -0.369933 -0.446602 -0.419744 0.206173 0.086681 0.808983 0.051770 0.003631 0.045682 1.00000 -9.62928955e-01 4.35813585e-01 -2.75266267e-02 7.05698311e+01 -2.24000092e+00 6.16635346e+01 6.25865692e-01 3.34492851e-02 5.58540303e+01 -2.3144 0.0005 0.0007 0.0012 1.1392 3.1361 8.7821 18.5178 34.9650 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 -783.9019577 1.164E-9 1.814E-5 0.1722273 0.1923236 -783.7096341 -783.7086899 -783.7817023 19.4695025,-6.8565943,-12.6129082,-12.8842823,-19.8095089,11.2106969 C01 [X(B1F3H13O6)] 0.6409309 -0.7461952 -0.387716 2.2216322 -0.1621171 -0.0769817 0.0057782 1.8123762 0.003797 0.0262507 0.0070768 1.7041057 -0.8792958 0.1161975 -0.1744618 0.0928512 -0.4592635 0.0676185 -0.2903803 0.0995465 -0.8226521 -0.6731438 0.1997911 0.1142785 0.2085123 -0.8176162 -0.2815085 0.1383672 -0.31098 -0.6576055 -0.7479189 -0.1469356 0.0958295 -0.2261604 -0.8910631 0.1797873 0.0950204 0.1759857 -0.496048 -1.3294698 0.3174098 0.2440714 0.3424992 -0.9622542 -0.2308873 0.2412178 -0.1554531 -0.5241706 0.7709625 -0.0814924 -0.0368908 -0.068697 0.2928182 -0.0049336 -0.0833459 0.0001664 0.4055452 0.7281912 -0.5845752 -0.2822514 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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:.0666,.3566,.4037;-.526,.5687,-.8515;-.2621,1.3714,1.2971;-.2989,-.9029,.8892;1.5704,.3964,.2191;-2.268,.8437,-.8974;2.0894,-.4987,-.0797;3.8132,-1.674,-3.6258;-3.1914,3.4402,1.6294;-2.1414,-1.4172,1.1586;2.794,-1.6062,-.4394;2.4645,-2.4792,-.202;-3.1296,.9028,-.4257;-3.0548,1.7107,.2109;3.2724,-1.6625,-1.3043;-3.2108,.0382,.1318;-2.6573,2.8214,1.1208;-1.8054,2.6867,1.5595;4.1382,-1.7552,-2.7228;5.0965,-1.8404,-2.7741;-3.0655,-1.1581,1.0123;-3.6241,-1.9422,1.0337;2.0391,.8759,.914; 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/ CONF7 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 46 659.8218261599 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) -0.0199294801 0.000000 1.404198 0.000000 1.391421 2.308796 0.000000 1.398356 2.290639 2.310904 0.000000 1.515658 2.360305 2.338965 2.373011 0.000000 2.716671 1.764121 3.019592 3.181144 4.022438 0.000000 2.248755 2.928356 3.304865 2.608795 1.076891 4.632180 0.000000 5.864927 5.617409 7.079345 6.155339 4.909151 7.124875 4.114301 0.000000 4.650297 4.637293 3.601547 5.270378 5.824824 3.738855 6.806037 10.140825 0.000000 2.931075 3.254800 3.365639 1.931848 4.236644 3.058561 4.502953 7.642863 4.991820 0.000000 3.464391 3.990297 4.606613 3.438804 2.437391 5.642274 1.361029 3.346113 8.097552 5.191080 0.000000 3.762817 4.319140 4.950666 3.363317 3.040664 5.824254 2.019456 3.766827 8.389446 4.918728 0.962825 0.000000 3.346910 2.659229 3.377915 3.605897 4.770997 0.984053 5.414940 8.067412 3.265779 2.978114 6.433058 6.540840 0.000000 3.407941 2.971160 3.015700 3.858285 4.808381 1.612203 5.606136 8.564261 2.240918 3.393599 6.755255 6.941869 1.031290 0.000000 4.155937 4.428531 5.335258 4.259417 3.075187 6.094523 2.062487 2.383632 8.742174 5.952804 0.990055 1.592053 6.952648 7.328663 0.000000 3.303954 2.907917 3.439504 3.152510 4.795356 1.611464 5.331445 8.147811 3.717073 2.077521 6.251972 6.217533 1.031974 1.681651 6.854691 0.000000 3.742865 3.675183 2.805474 4.414296 4.956564 2.852339 5.915664 9.198171 0.962718 4.270010 7.194035 7.488619 2.509066 1.489760 7.819770 3.005058 0.000000 3.204656 3.454822 2.044712 3.950250 4.294028 3.105951 5.291808 8.801818 1.579077 4.137141 6.601447 6.929823 2.979371 2.081399 7.273390 3.320844 0.967628 0.000000 5.550926 5.536895 6.730340 5.784472 4.458418 7.150213 3.572440 0.963109 9.982803 7.390051 2.653883 3.111186 8.072338 8.506403 1.664393 8.085294 9.049712 8.567096 0.000000 6.342327 6.411920 7.456823 6.588473 5.137648 8.059888 4.254699 1.549164 10.768659 8.248154 3.287424 3.735039 8.983801 9.378945 2.349245 8.999078 9.850064 9.322602 0.963434 0.000000 3.531854 3.592200 3.786624 2.781064 4.953443 2.879175 5.310323 8.312233 4.641180 0.970815 6.053197 5.813849 2.513777 2.978634 6.766832 1.492430 4.001765 4.082856 8.136324 9.023256 0.000000 4.393409 4.410950 4.727844 3.486851 5.754578 3.650924 5.997265 8.780437 5.432460 1.577839 6.593540 6.235949 3.235507 3.787454 7.287452 2.214997 4.861411 5.001076 8.625525 9.516212 0.962987 0.000000 2.102587 3.129092 2.384825 2.937805 0.965673 4.672565 1.696943 5.500885 5.868961 4.774353 2.926173 3.561399 5.339527 5.209502 3.589723 5.373469 5.087581 4.298326 4.955369 5.507126 5.495715 6.326709 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:.0607,-.385,.349;.2336,-.2083,-1.0332;1.0226,-1.2422,.8744;.0684,.8596,.9865;-1.2875,-1.0422,.5673;1.8284,.2879,-1.601;-2.1708,-.4288,.6237;-5.2859,.226,-1.983;4.4415,-1.8924,-.0526;1.5607,2.0802,.863;-3.3145,.3028,.7196;-3.2763,1.207,1.0483;2.7537,.5568,-1.401;3.2034,-.2615,-.9632;-4.0384,.2304,.0482;2.687,1.3184,-.7078;3.5783,-1.5147,-.2502;2.9372,-1.7958,.4179;-5.2959,.0776,-1.0314;-6.1742,-.2478,-.8055;2.4083,2.2527,.4222;2.606,3.194,.4676;-1.2818,-1.7375,1.2375; 1.4485046 0.3654603 0.3448464 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= 1.78D-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 -783.901957700638 -783.901957701 1 7.815331610459e+02 -3.166365446732e+03 9.411284313054e+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. PT74.300S Wed Jun 28 09:37:39 2023 -24.79261 -24.79022 -24.78844 -19.34078 -19.32470 -19.29363 -19.29310 -19.28851 -19.27946 -7.01487 -1.35100 -1.30731 -1.30447 -1.24694 -1.22151 -1.18303 -1.17921 -1.17875 -1.16370 -0.75127 -0.74857 -0.74445 -0.73332 -0.70797 -0.70767 -0.70597 -0.68946 -0.67842 -0.65386 -0.64491 -0.60380 -0.59081 -0.56743 -0.56301 -0.55840 -0.55332 -0.54572 -0.53796 -0.53301 -0.52646 -0.51463 -0.50801 -0.48879 -0.48775 -0.48650 -0.47119 -0.13541 -0.12056 -0.10548 -0.09718 -0.07463 -0.07174 -0.04016 -0.03345 -0.03048 -0.01662 -0.00419 -0.00156 0.00330 0.01309 0.01437 0.02027 0.02764 0.03597 0.04186 0.04416 0.05239 0.05807 0.06598 0.06888 0.07650 0.07843 0.08325 0.08804 0.09451 0.10938 0.11254 0.11814 0.11923 0.12756 0.13222 0.14104 0.14742 0.15902 0.16221 0.16746 0.17713 0.18298 0.19659 0.19898 0.21345 0.22126 0.23330 0.23762 0.24315 0.26146 0.27239 0.30871 0.33080 0.33313 0.34928 0.35908 0.36541 0.36825 0.37560 0.38405 0.39127 0.39636 0.41042 0.41644 0.42737 0.44122 0.44397 0.46028 0.46848 0.48519 0.49373 0.50531 0.51668 0.62837 0.76166 0.76375 0.78638 0.79674 0.80934 0.82433 0.83112 0.83765 0.84620 0.86411 0.87106 0.87787 0.88531 0.88951 0.90209 0.90483 0.91337 0.93266 0.95421 1.00981 1.05989 1.08615 1.11368 1.11752 1.12594 1.13408 1.13897 1.15070 1.18233 1.18939 1.20218 1.23073 1.23872 1.25336 1.25708 1.26663 1.27532 1.28630 1.29046 1.30393 1.31101 1.31787 1.33298 1.33897 1.35501 1.37004 1.38979 1.39544 1.40507 1.42771 1.44470 1.47481 1.47897 1.50004 1.54653 1.56355 1.57629 1.60420 1.66885 1.71733 1.72242 1.72925 1.79115 1.80079 1.84105 1.85254 1.86276 1.87906 1.89958 1.92158 1.93617 1.96031 1.99859 2.02940 2.08162 2.09596 2.10747 2.13279 2.13988 2.18633 2.20600 2.21460 2.24640 2.26461 2.32389 2.34103 2.34844 2.42711 2.45503 2.50594 2.51565 2.55035 2.58684 2.59379 2.67539 2.71091 2.92310 2.96425 2.97927 2.98482 2.99006 2.99383 3.01427 3.02616 3.07364 3.08210 3.09388 3.11983 3.13532 3.16479 3.18991 3.20082 3.31315 3.44405 3.54401 3.55742 3.56830 3.57576 3.61179 3.62983 3.65219 3.65571 3.66230 3.67533 3.68436 3.69138 3.70363 3.71838 3.72734 3.75168 3.75605 3.76328 3.77142 3.82595 3.84234 3.95165 4.10292 4.11823 4.23689 4.50024 4.52354 4.78548 4.79115 4.79782 4.82039 4.88355 4.94585 5.12947 5.14456 5.20800 5.21880 5.33379 5.47841 5.48051 5.49356 5.51986 5.54077 5.63840 5.74094 6.15827 6.16892 6.24421 6.25550 6.32441 6.34613 6.42174 6.47395 6.47841 14.39651 49.70225 49.70623 49.73541 49.74002 49.74666 49.77884 66.68382 66.69569 66.70361 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 1.033360 -0.369933 -0.446602 -0.419744 -0.760259 0.336729 0.618399 0.316471 0.346361 0.334331 -0.727537 0.310679 -0.490172 0.489895 0.503539 0.472531 -0.626529 0.331939 -0.626962 0.314122 -0.626228 0.337578 0.348033 1.00000 -2.4475 1.1077 -0.0700 2.6874 25.0612 -37.4792 -52.8013 -0.9207 7.7951 -1.9691 46.8010 -15.7394 -31.0616 -0.9207 7.7951 -1.9691 -189.8642 34.5609 -10.4428 43.1512 -26.0561 -59.0849 -31.9908 0.4021 21.3831 -0.6950 -266.7337 -291.6099 -277.4866 -122.1841 408.0370 75.4198 10.7011 69.2040 -6.3942 -346.8985 -364.0839 -119.9256 -1.1614 7.5334 -10.1918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF7 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9019577 RMSD=1.675e-09 Dipole=0.6409307,-0.7461955,-0.3877162 Quadrupole=19.4695024,-6.8565943,-12.6129081,-12.8842829,-19.8095076,11.2106959 PG=C01 [X(B1F3H13O6)] 0 0.0665610485 0.3565668638 0.4037358282 0 -0.5260426912 0.568692347 -0.8514919052 0 -0.2620677729 1.3714293338 1.2971050066 0 -0.2988706851 -0.9028855541 0.8891632941 0 1.5704084592 0.3963582157 0.2191320123 0 -2.2679932193 0.8436965217 -0.8973652716 0 2.0893695253 -0.4986635772 -0.0797139462 0 3.8131865134 -1.6740349676 -3.6257581969 0 -3.191403371 3.4401725585 1.6294232571 0 -2.1413972866 -1.4172032055 1.1586256785 0 2.7939886372 -1.606166763 -0.4393649274 0 2.4645403727 -2.4791908509 -0.2020377089 0 -3.1296031894 0.9028396476 -0.4256766672 0 -3.0548334001 1.7107389031 0.2109300107 0 3.2724457385 -1.6625256918 -1.3042994713 0 -3.2107569119 0.0382023569 0.1318056412 0 -2.6573405469 2.8213533067 1.1208313536 0 -1.8054252379 2.6867416397 1.5594925003 0 4.1381958061 -1.7551743125 -2.7227834154 0 5.0964836341 -1.8403822299 -2.7740629158 0 -3.0654660863 -1.1580647233 1.0122511989 0 -3.6240958943 -1.9421663308 1.0337490207 0 2.0390495537 0.8759368664 0.9140454448 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=check guess=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:.0666,.3566,.4037;-.526,.5687,-.8515;-.2621,1.3714,1.2971;-.2989,-.9029,.8892;1.5704,.3964,.2191;-2.268,.8437,-.8974;2.0894,-.4987,-.0797;3.8132,-1.674,-3.6258;-3.1914,3.4402,1.6294;-2.1414,-1.4172,1.1586;2.794,-1.6062,-.4394;2.4645,-2.4792,-.202;-3.1296,.9028,-.4257;-3.0548,1.7107,.2109;3.2724,-1.6625,-1.3043;-3.2108,.0382,.1318;-2.6573,2.8214,1.1208;-1.8054,2.6867,1.5595;4.1382,-1.7552,-2.7228;5.0965,-1.8404,-2.7741;-3.0655,-1.1581,1.0123;-3.6241,-1.9422,1.0337;2.0391,.8759,.914; 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/ CONF7 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 46 659.8218261599 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) -0.0199294801 0.000000 1.404198 0.000000 1.391421 2.308796 0.000000 1.398356 2.290639 2.310904 0.000000 1.515658 2.360305 2.338965 2.373011 0.000000 2.716671 1.764121 3.019592 3.181144 4.022438 0.000000 2.248755 2.928356 3.304865 2.608795 1.076891 4.632180 0.000000 5.864927 5.617409 7.079345 6.155339 4.909151 7.124875 4.114301 0.000000 4.650297 4.637293 3.601547 5.270378 5.824824 3.738855 6.806037 10.140825 0.000000 2.931075 3.254800 3.365639 1.931848 4.236644 3.058561 4.502953 7.642863 4.991820 0.000000 3.464391 3.990297 4.606613 3.438804 2.437391 5.642274 1.361029 3.346113 8.097552 5.191080 0.000000 3.762817 4.319140 4.950666 3.363317 3.040664 5.824254 2.019456 3.766827 8.389446 4.918728 0.962825 0.000000 3.346910 2.659229 3.377915 3.605897 4.770997 0.984053 5.414940 8.067412 3.265779 2.978114 6.433058 6.540840 0.000000 3.407941 2.971160 3.015700 3.858285 4.808381 1.612203 5.606136 8.564261 2.240918 3.393599 6.755255 6.941869 1.031290 0.000000 4.155937 4.428531 5.335258 4.259417 3.075187 6.094523 2.062487 2.383632 8.742174 5.952804 0.990055 1.592053 6.952648 7.328663 0.000000 3.303954 2.907917 3.439504 3.152510 4.795356 1.611464 5.331445 8.147811 3.717073 2.077521 6.251972 6.217533 1.031974 1.681651 6.854691 0.000000 3.742865 3.675183 2.805474 4.414296 4.956564 2.852339 5.915664 9.198171 0.962718 4.270010 7.194035 7.488619 2.509066 1.489760 7.819770 3.005058 0.000000 3.204656 3.454822 2.044712 3.950250 4.294028 3.105951 5.291808 8.801818 1.579077 4.137141 6.601447 6.929823 2.979371 2.081399 7.273390 3.320844 0.967628 0.000000 5.550926 5.536895 6.730340 5.784472 4.458418 7.150213 3.572440 0.963109 9.982803 7.390051 2.653883 3.111186 8.072338 8.506403 1.664393 8.085294 9.049712 8.567096 0.000000 6.342327 6.411920 7.456823 6.588473 5.137648 8.059888 4.254699 1.549164 10.768659 8.248154 3.287424 3.735039 8.983801 9.378945 2.349245 8.999078 9.850064 9.322602 0.963434 0.000000 3.531854 3.592200 3.786624 2.781064 4.953443 2.879175 5.310323 8.312233 4.641180 0.970815 6.053197 5.813849 2.513777 2.978634 6.766832 1.492430 4.001765 4.082856 8.136324 9.023256 0.000000 4.393409 4.410950 4.727844 3.486851 5.754578 3.650924 5.997265 8.780437 5.432460 1.577839 6.593540 6.235949 3.235507 3.787454 7.287452 2.214997 4.861411 5.001076 8.625525 9.516212 0.962987 0.000000 2.102587 3.129092 2.384825 2.937805 0.965673 4.672565 1.696943 5.500885 5.868961 4.774353 2.926173 3.561399 5.339527 5.209502 3.589723 5.373469 5.087581 4.298326 4.955369 5.507126 5.495715 6.326709 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:.0607,-.385,.349;.2336,-.2083,-1.0332;1.0226,-1.2422,.8744;.0684,.8596,.9865;-1.2875,-1.0422,.5673;1.8284,.2879,-1.601;-2.1708,-.4288,.6237;-5.2859,.226,-1.983;4.4415,-1.8924,-.0526;1.5607,2.0802,.863;-3.3145,.3028,.7196;-3.2763,1.207,1.0483;2.7537,.5568,-1.401;3.2034,-.2615,-.9632;-4.0384,.2304,.0482;2.687,1.3184,-.7078;3.5783,-1.5147,-.2502;2.9372,-1.7958,.4179;-5.2959,.0776,-1.0314;-6.1742,-.2478,-.8055;2.4083,2.2527,.4222;2.606,3.194,.4676;-1.2818,-1.7375,1.2375; 1.4485046 0.3654603 0.3448464 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= 1.78D-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 -783.901957700637 -783.901957701 1 7.815331610459e+02 -3.166365446732e+03 9.411284313054e+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. PT805.200S Wed Jun 28 09:39:46 2023 -24.79261 -24.79022 -24.78844 -19.34078 -19.32470 -19.29363 -19.29310 -19.28851 -19.27946 -7.01487 -1.35100 -1.30731 -1.30447 -1.24694 -1.22151 -1.18303 -1.17921 -1.17875 -1.16370 -0.75127 -0.74857 -0.74445 -0.73332 -0.70797 -0.70767 -0.70597 -0.68946 -0.67842 -0.65386 -0.64491 -0.60380 -0.59081 -0.56743 -0.56301 -0.55840 -0.55332 -0.54572 -0.53796 -0.53301 -0.52646 -0.51463 -0.50801 -0.48879 -0.48775 -0.48650 -0.47119 -0.13541 -0.12056 -0.10548 -0.09718 -0.07463 -0.07174 -0.04016 -0.03345 -0.03048 -0.01662 -0.00419 -0.00156 0.00330 0.01309 0.01437 0.02027 0.02764 0.03597 0.04186 0.04416 0.05239 0.05807 0.06598 0.06888 0.07650 0.07843 0.08325 0.08804 0.09451 0.10938 0.11254 0.11814 0.11923 0.12756 0.13222 0.14104 0.14742 0.15902 0.16221 0.16746 0.17713 0.18298 0.19659 0.19898 0.21345 0.22126 0.23330 0.23762 0.24315 0.26146 0.27239 0.30871 0.33080 0.33313 0.34928 0.35908 0.36541 0.36825 0.37560 0.38405 0.39127 0.39636 0.41042 0.41644 0.42737 0.44122 0.44397 0.46028 0.46848 0.48519 0.49373 0.50531 0.51668 0.62837 0.76166 0.76375 0.78638 0.79674 0.80934 0.82433 0.83112 0.83765 0.84620 0.86411 0.87106 0.87787 0.88531 0.88951 0.90209 0.90483 0.91337 0.93266 0.95421 1.00981 1.05989 1.08615 1.11368 1.11752 1.12594 1.13408 1.13897 1.15070 1.18233 1.18939 1.20218 1.23073 1.23872 1.25336 1.25708 1.26663 1.27532 1.28630 1.29046 1.30393 1.31101 1.31787 1.33298 1.33897 1.35501 1.37004 1.38979 1.39544 1.40507 1.42771 1.44470 1.47481 1.47897 1.50004 1.54653 1.56355 1.57629 1.60420 1.66885 1.71733 1.72242 1.72925 1.79115 1.80079 1.84105 1.85254 1.86276 1.87906 1.89958 1.92158 1.93617 1.96031 1.99859 2.02940 2.08162 2.09596 2.10747 2.13279 2.13988 2.18633 2.20600 2.21460 2.24640 2.26461 2.32389 2.34103 2.34844 2.42711 2.45503 2.50594 2.51565 2.55035 2.58684 2.59379 2.67539 2.71091 2.92310 2.96425 2.97927 2.98482 2.99006 2.99383 3.01427 3.02616 3.07364 3.08210 3.09388 3.11983 3.13532 3.16479 3.18991 3.20082 3.31315 3.44405 3.54401 3.55742 3.56830 3.57576 3.61179 3.62983 3.65219 3.65571 3.66230 3.67533 3.68436 3.69138 3.70363 3.71838 3.72734 3.75168 3.75605 3.76328 3.77142 3.82595 3.84234 3.95165 4.10292 4.11823 4.23689 4.50024 4.52354 4.78548 4.79115 4.79782 4.82039 4.88355 4.94585 5.12947 5.14456 5.20800 5.21880 5.33379 5.47841 5.48051 5.49356 5.51986 5.54077 5.63840 5.74094 6.15827 6.16892 6.24421 6.25550 6.32441 6.34613 6.42174 6.47395 6.47841 14.39651 49.70225 49.70623 49.73541 49.74002 49.74666 49.77884 66.68382 66.69569 66.70361 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 1.033360 -0.369933 -0.446602 -0.419744 -0.760259 0.336729 0.618399 0.316471 0.346361 0.334331 -0.727537 0.310679 -0.490172 0.489895 0.503539 0.472531 -0.626529 0.331939 -0.626962 0.314122 -0.626228 0.337578 0.348033 1.00000 -2.4475 1.1077 -0.0700 2.6874 25.0612 -37.4792 -52.8013 -0.9207 7.7951 -1.9691 46.8010 -15.7394 -31.0616 -0.9207 7.7951 -1.9691 -189.8642 34.5609 -10.4428 43.1512 -26.0561 -59.0849 -31.9908 0.4021 21.3831 -0.6950 -266.7337 -291.6099 -277.4866 -122.1841 408.0370 75.4198 10.7011 69.2040 -6.3942 -346.8985 -364.0839 -119.9256 -1.1614 7.5334 -10.1918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF7 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9019577 RMSD=1.675e-09 Dipole=0.6409307,-0.7461955,-0.3877162 Quadrupole=19.4695024,-6.8565943,-12.6129081,-12.8842829,-19.8095076,11.2106959 PG=C01 [X(B1F3H13O6)] 0 0.0665610485 0.3565668638 0.4037358282 0 -0.5260426912 0.568692347 -0.8514919052 0 -0.2620677729 1.3714293338 1.2971050066 0 -0.2988706851 -0.9028855541 0.8891632941 0 1.5704084592 0.3963582157 0.2191320123 0 -2.2679932193 0.8436965217 -0.8973652716 0 2.0893695253 -0.4986635772 -0.0797139462 0 3.8131865134 -1.6740349676 -3.6257581969 0 -3.191403371 3.4401725585 1.6294232571 0 -2.1413972866 -1.4172032055 1.1586256785 0 2.7939886372 -1.606166763 -0.4393649274 0 2.4645403727 -2.4791908509 -0.2020377089 0 -3.1296031894 0.9028396476 -0.4256766672 0 -3.0548334001 1.7107389031 0.2109300107 0 3.2724457385 -1.6625256918 -1.3042994713 0 -3.2107569119 0.0382023569 0.1318056412 0 -2.6573405469 2.8213533067 1.1208313536 0 -1.8054252379 2.6867416397 1.5594925003 0 4.1381958061 -1.7551743125 -2.7227834154 0 5.0964836341 -1.8403822299 -2.7740629158 0 -3.0654660863 -1.1580647233 1.0122511989 0 -3.6240958943 -1.9421663308 1.0337490207 0 2.0390495537 0.8759368664 0.9140454448 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:.0666,.3566,.4037;-.526,.5687,-.8515;-.2621,1.3714,1.2971;-.2989,-.9029,.8892;1.5704,.3964,.2191;-2.268,.8437,-.8974;2.0894,-.4987,-.0797;3.8132,-1.674,-3.6258;-3.1914,3.4402,1.6294;-2.1414,-1.4172,1.1586;2.794,-1.6062,-.4394;2.4645,-2.4792,-.202;-3.1296,.9028,-.4257;-3.0548,1.7107,.2109;3.2724,-1.6625,-1.3043;-3.2108,.0382,.1318;-2.6573,2.8214,1.1208;-1.8054,2.6867,1.5595;4.1382,-1.7552,-2.7228;5.0965,-1.8404,-2.7741;-3.0655,-1.1581,1.0123;-3.6241,-1.9422,1.0337;2.0391,.8759,.914; 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/ CONF7 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 46 659.8218261599 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) -0.0199294801 0.000000 1.404198 0.000000 1.391421 2.308796 0.000000 1.398356 2.290639 2.310904 0.000000 1.515658 2.360305 2.338965 2.373011 0.000000 2.716671 1.764121 3.019592 3.181144 4.022438 0.000000 2.248755 2.928356 3.304865 2.608795 1.076891 4.632180 0.000000 5.864927 5.617409 7.079345 6.155339 4.909151 7.124875 4.114301 0.000000 4.650297 4.637293 3.601547 5.270378 5.824824 3.738855 6.806037 10.140825 0.000000 2.931075 3.254800 3.365639 1.931848 4.236644 3.058561 4.502953 7.642863 4.991820 0.000000 3.464391 3.990297 4.606613 3.438804 2.437391 5.642274 1.361029 3.346113 8.097552 5.191080 0.000000 3.762817 4.319140 4.950666 3.363317 3.040664 5.824254 2.019456 3.766827 8.389446 4.918728 0.962825 0.000000 3.346910 2.659229 3.377915 3.605897 4.770997 0.984053 5.414940 8.067412 3.265779 2.978114 6.433058 6.540840 0.000000 3.407941 2.971160 3.015700 3.858285 4.808381 1.612203 5.606136 8.564261 2.240918 3.393599 6.755255 6.941869 1.031290 0.000000 4.155937 4.428531 5.335258 4.259417 3.075187 6.094523 2.062487 2.383632 8.742174 5.952804 0.990055 1.592053 6.952648 7.328663 0.000000 3.303954 2.907917 3.439504 3.152510 4.795356 1.611464 5.331445 8.147811 3.717073 2.077521 6.251972 6.217533 1.031974 1.681651 6.854691 0.000000 3.742865 3.675183 2.805474 4.414296 4.956564 2.852339 5.915664 9.198171 0.962718 4.270010 7.194035 7.488619 2.509066 1.489760 7.819770 3.005058 0.000000 3.204656 3.454822 2.044712 3.950250 4.294028 3.105951 5.291808 8.801818 1.579077 4.137141 6.601447 6.929823 2.979371 2.081399 7.273390 3.320844 0.967628 0.000000 5.550926 5.536895 6.730340 5.784472 4.458418 7.150213 3.572440 0.963109 9.982803 7.390051 2.653883 3.111186 8.072338 8.506403 1.664393 8.085294 9.049712 8.567096 0.000000 6.342327 6.411920 7.456823 6.588473 5.137648 8.059888 4.254699 1.549164 10.768659 8.248154 3.287424 3.735039 8.983801 9.378945 2.349245 8.999078 9.850064 9.322602 0.963434 0.000000 3.531854 3.592200 3.786624 2.781064 4.953443 2.879175 5.310323 8.312233 4.641180 0.970815 6.053197 5.813849 2.513777 2.978634 6.766832 1.492430 4.001765 4.082856 8.136324 9.023256 0.000000 4.393409 4.410950 4.727844 3.486851 5.754578 3.650924 5.997265 8.780437 5.432460 1.577839 6.593540 6.235949 3.235507 3.787454 7.287452 2.214997 4.861411 5.001076 8.625525 9.516212 0.962987 0.000000 2.102587 3.129092 2.384825 2.937805 0.965673 4.672565 1.696943 5.500885 5.868961 4.774353 2.926173 3.561399 5.339527 5.209502 3.589723 5.373469 5.087581 4.298326 4.955369 5.507126 5.495715 6.326709 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:.0607,-.385,.349;.2336,-.2083,-1.0332;1.0226,-1.2422,.8744;.0684,.8596,.9865;-1.2875,-1.0422,.5673;1.8284,.2879,-1.601;-2.1708,-.4288,.6237;-5.2859,.226,-1.983;4.4415,-1.8924,-.0526;1.5607,2.0802,.863;-3.3145,.3028,.7196;-3.2763,1.207,1.0483;2.7537,.5568,-1.401;3.2034,-.2615,-.9632;-4.0384,.2304,.0482;2.687,1.3184,-.7078;3.5783,-1.5147,-.2502;2.9372,-1.7958,.4179;-5.2959,.0776,-1.0314;-6.1742,-.2478,-.8055;2.4083,2.2527,.4222;2.606,3.194,.4676;-1.2818,-1.7375,1.2375; 1.4485046 0.3654603 0.3448464 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= 5.65D-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 -783.907469115781 -783.943700061612 -0.036230945831 -783.943870496417 -0.000170434805 -783.944100305052 -0.000229808636 -783.944111598159 -0.000011293107 -783.944112526544 -0.000000928385 -783.944112571598 -0.000000045054 -783.944112579573 -0.000000007976 -783.944112579641 -0.000000000068 -783.944112580 9 7.814110426642e+02 -3.166497092458e+03 9.413400405340e+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. PT981.400S Wed Jun 28 09:42:06 2023 -24.79043 -24.78742 -24.78568 -19.33983 -19.32292 -19.29249 -19.29247 -19.28840 -19.27888 -7.00373 -1.34630 -1.30344 -1.30049 -1.24492 -1.21921 -1.18121 -1.17808 -1.17694 -1.16229 -0.74812 -0.74617 -0.74259 -0.73079 -0.70594 -0.70556 -0.70496 -0.68786 -0.67480 -0.65031 -0.64125 -0.60306 -0.58957 -0.56559 -0.56141 -0.55713 -0.55214 -0.54496 -0.53706 -0.53221 -0.52537 -0.51350 -0.50750 -0.48879 -0.48841 -0.48680 -0.47177 -0.13552 -0.12059 -0.10539 -0.09752 -0.07521 -0.07264 -0.04117 -0.03510 -0.03151 -0.01764 -0.00625 -0.00452 0.00257 0.01058 0.01278 0.01910 0.02554 0.03233 0.03768 0.04181 0.05019 0.05615 0.06190 0.06691 0.07274 0.07503 0.07960 0.08401 0.08923 0.09949 0.10681 0.10802 0.11311 0.12103 0.12481 0.13861 0.14392 0.15274 0.15776 0.16106 0.17010 0.17844 0.18470 0.19239 0.20725 0.20922 0.21238 0.22706 0.23720 0.24427 0.25612 0.27957 0.29558 0.29974 0.30498 0.32481 0.33428 0.34090 0.35353 0.35506 0.36352 0.36577 0.37197 0.37807 0.38198 0.39373 0.39932 0.40084 0.41094 0.42086 0.43156 0.45213 0.46543 0.47047 0.48591 0.49196 0.49833 0.50724 0.51902 0.53111 0.53673 0.55813 0.56731 0.57653 0.58471 0.58912 0.60618 0.60845 0.62037 0.65320 0.66371 0.66922 0.67373 0.68954 0.70147 0.70744 0.73098 0.73508 0.74609 0.74769 0.77306 0.78640 0.79221 0.80631 0.81556 0.82845 0.83823 0.85356 0.86045 0.87659 0.88450 0.89379 0.90368 0.91170 0.91699 0.92582 0.93207 0.93491 0.95816 0.96022 0.97769 0.98141 0.99045 1.00241 1.00266 1.01529 1.02220 1.03141 1.03957 1.04711 1.05804 1.06585 1.07046 1.08120 1.09254 1.10689 1.11159 1.11572 1.12983 1.15466 1.16141 1.16314 1.17266 1.18479 1.18737 1.20001 1.20335 1.21869 1.22257 1.22442 1.24463 1.25165 1.26756 1.27530 1.28256 1.29775 1.30003 1.31339 1.32498 1.34051 1.34761 1.36367 1.36824 1.38499 1.39226 1.40272 1.41920 1.43619 1.43851 1.44750 1.45507 1.48723 1.49080 1.50445 1.51736 1.52318 1.54378 1.56289 1.57185 1.57802 1.59823 1.61726 1.64381 1.67163 1.68841 1.69226 1.70973 1.75594 1.78344 1.81060 1.84987 1.88112 1.88161 1.90639 1.97466 2.03884 2.04778 2.09301 2.09775 2.12065 2.14326 2.15127 2.18493 2.20075 2.34570 2.42025 2.46540 2.47530 2.53314 2.55332 2.57440 2.59046 2.60316 2.61681 2.63303 2.67009 2.67175 2.67708 2.71038 2.75316 2.80792 2.83239 2.84664 2.89124 2.90282 2.91639 2.98476 3.00967 3.01355 3.03509 3.03955 3.10512 3.11631 3.11915 3.13783 3.14905 3.16033 3.16667 3.19523 3.19811 3.21786 3.23090 3.23441 3.25260 3.25916 3.27031 3.28025 3.28806 3.29610 3.33095 3.34633 3.37301 3.38816 3.39834 3.40541 3.47041 3.55525 3.61984 3.63014 3.65102 3.66391 3.67901 3.78792 3.80563 3.80767 3.81781 3.85429 3.87448 3.89333 3.89579 3.91853 3.92981 3.97098 3.98202 4.04128 4.06114 4.11263 4.13322 4.14462 4.15594 4.16603 4.20190 4.20941 4.39550 4.42207 4.44377 4.46368 4.49487 4.49924 4.51530 4.52768 4.55019 4.56138 4.58450 4.60025 4.61692 4.62956 4.63441 4.64421 4.65400 4.66720 4.69682 4.73864 4.75247 4.77314 4.78459 4.82984 4.83261 4.84153 4.84765 4.85638 4.88476 4.90135 4.91623 4.92378 4.93538 4.95957 4.98108 4.99098 5.01957 5.03916 5.06549 5.07069 5.07552 5.08399 5.09148 5.09768 5.11507 5.12615 5.13503 5.14426 5.15941 5.18346 5.21279 5.23238 5.24317 5.27211 5.30231 5.30874 5.31332 5.32359 5.32529 5.34618 5.35840 5.37717 5.40811 5.43700 5.43766 5.44033 5.44980 5.48103 5.49356 5.56159 5.59844 5.61850 5.64652 5.64869 5.66682 5.68704 5.72338 5.73244 5.78060 6.04118 6.24909 6.30227 6.32382 6.39257 6.42062 6.44460 6.50439 6.50980 6.51085 6.51517 6.53375 6.54708 6.54918 6.56832 6.62028 6.63078 6.65746 6.66536 6.73937 6.75402 6.77127 6.79410 6.82108 6.86086 6.86936 6.87538 6.88552 6.88650 6.89963 6.90653 6.93794 6.97424 7.02243 7.04195 7.09594 7.21749 7.22447 7.28446 7.32035 7.32972 7.55428 7.89213 7.91249 14.18549 14.18774 14.20265 14.20333 14.21819 14.22341 14.22527 14.24572 14.24728 14.26734 14.27863 14.29102 14.30324 14.31441 14.32739 14.35072 14.35444 14.46562 14.53220 14.53974 14.54535 14.55630 14.59900 14.67787 14.78688 14.80939 14.88684 14.91092 14.91682 14.94932 15.87579 19.20482 19.21042 19.21757 19.22911 19.24426 19.25795 19.27267 19.27455 19.34682 19.36722 19.40109 19.41493 19.47391 19.48677 19.50428 49.81315 49.82894 49.86616 49.87527 49.89836 49.96957 66.84607 66.93311 66.94633 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 1.168169 -0.414864 -0.345110 -0.469494 -0.844963 0.329338 0.659686 0.254237 0.276479 0.330286 -0.654305 0.240057 -0.571406 0.543442 0.474317 0.545754 -0.561244 0.319342 -0.498127 0.253474 -0.580809 0.275420 0.270319 1.00000 -2.3388 1.0528 -0.1420 2.5688 24.9156 -37.5461 -52.3084 -0.7319 7.0713 -1.8868 46.5619 -15.8998 -30.6621 -0.7319 7.0713 -1.8868 -183.2697 33.7120 -10.6717 42.8360 -25.0152 -57.9821 -30.5907 0.4460 20.8112 -0.3808 -296.2003 -294.6922 -275.6210 -117.8868 387.4866 74.6788 10.4529 65.4259 -6.8324 -346.5514 -363.8447 -119.6631 -0.6110 6.3665 -9.8401 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF7 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9441126 RMSD=6.405e-09 Dipole=0.6055517,-0.7044704,-0.3980183 Quadrupole=19.6731708,-6.9443035,-12.7288673,-12.9685412,-19.3342032,10.8705359 PG=C01 [X(B1F3H13O6)] 0 0.0665610485 0.3565668638 0.4037358282 0 -0.5260426912 0.568692347 -0.8514919052 0 -0.2620677729 1.3714293338 1.2971050066 0 -0.2988706851 -0.9028855541 0.8891632941 0 1.5704084592 0.3963582157 0.2191320123 0 -2.2679932193 0.8436965217 -0.8973652716 0 2.0893695253 -0.4986635772 -0.0797139462 0 3.8131865134 -1.6740349676 -3.6257581969 0 -3.191403371 3.4401725585 1.6294232571 0 -2.1413972866 -1.4172032055 1.1586256785 0 2.7939886372 -1.606166763 -0.4393649274 0 2.4645403727 -2.4791908509 -0.2020377089 0 -3.1296031894 0.9028396476 -0.4256766672 0 -3.0548334001 1.7107389031 0.2109300107 0 3.2724457385 -1.6625256918 -1.3042994713 0 -3.2107569119 0.0382023569 0.1318056412 0 -2.6573405469 2.8213533067 1.1208313536 0 -1.8054252379 2.6867416397 1.5594925003 0 4.1381958061 -1.7551743125 -2.7227834154 0 5.0964836341 -1.8403822299 -2.7740629158 0 -3.0654660863 -1.1580647233 1.0122511989 0 -3.6240958943 -1.9421663308 1.0337490207 0 2.0390495537 0.8759368664 0.9140454448