Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF6 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9703,2.1709,-.0268;1.6517,1.4931,.4383;.9769,1.9231,-1.0124;2.515,-.2029,.2513;.8577,-.552,2.8258;.5997,.0828,3.4969;-1.3003,1.4175,.7462;.0287,1.9281,.3115;.058,-.7106,2.2992;-1.9933,2.074,.8439;2.4586,.4701,.9535;1.9702,.0562,1.7082;-.0943,-2.5157,-1.3345;-.2787,-2.8962,-.4716;-.748,-1.8051,-1.41;.9372,1.198,-2.4037;1.4359,.3762,-2.2253;.021,.9177,-2.5021;2.1365,-1.1005,-1.3833;1.348,-1.7022,-1.3387;2.8246,-1.5811,-1.8481;-1.8466,.1289,.3103;-1.5571,-.0859,-1.0702;-1.1784,-.9008,1.0218;-3.2013,.0699,.5212; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071787/Gau-18123.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071787/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6/op #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 7H2O-BF3/ CONF6 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 13 15 16 16 17 19 19 22 22 22 2 3 8 11 16 11 19 6 9 12 8 10 22 24 12 14 15 20 23 17 18 19 20 21 23 24 25 1.0677 1.0162 1.0296 1.4011 1.5695 0.9742 1.9029 0.9592 0.9705 1.6901 1.4886 0.9595 1.466 1.788 0.9897 0.9609 0.9685 1.6559 1.9302 0.9777 0.9632 1.8386 0.9929 0.9594 1.4268 1.4187 1.3723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 11 6 6 9 8 8 10 2 2 4 14 14 15 13 3 3 17 16 4 4 4 17 17 20 7 7 7 23 23 24 15 9 1 1 1 4 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 23 24 3 8 8 19 9 12 12 10 22 22 4 12 12 15 20 20 23 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 22 22 105.2821 106.9033 105.4872 158.9859 105.4334 113.672 104.0248 116.0915 123.185 111.2572 105.8237 107.5505 106.8216 103.357 111.347 103.13 157.3284 102.3381 104.4241 105.0266 162.37 95.18 113.9067 120.65 101.8134 116.9857 106.7247 110.1489 108.2595 111.0963 106.2842 110.0293 110.8975 112.9216 127.359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 1 5 5 13 1 1 1 5 5 13 2 3 8 9 12 20 2 3 8 9 12 20 11 16 7 24 11 19 11 16 7 24 11 19 13 4 5 1 7 5 13 4 5 1 7 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.4118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.6308 176.8969 169.6449 168.6197 180.0912 179.5517 171.1834 185.9657 172.288 182.259 188.2865 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 2 3 3 3 3 8 8 2 2 8 8 19 19 11 11 11 6 6 9 9 6 12 8 8 8 10 10 10 14 20 14 14 14 15 15 15 13 3 18 16 16 16 7 24 25 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 13 13 15 16 16 17 17 17 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 19 19 19 11 11 11 11 24 24 22 22 22 22 22 22 15 15 19 19 19 19 19 19 23 17 17 19 19 19 23 23 23 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 2 12 17 20 21 2 4 2 4 22 22 23 24 25 23 24 25 23 23 4 17 21 4 17 21 22 19 19 4 20 21 15 15 15 9 9 9 149.2434 -67.4951 -100.7714 42.4901 -15.7968 -128.2436 94.1791 -18.2678 9.0474 116.533 -100.6654 6.8202 -9.2814 105.1196 22.0339 -83.3355 147.7196 -59.43 -169.6341 52.4552 -57.7489 52.8738 -64.9363 -40.1414 75.6806 -162.3221 104.7739 -139.4041 -17.4068 74.6848 -41.3912 -33.1747 -131.8906 106.0724 76.1261 -22.5899 -144.6268 -58.1298 32.9974 -75.8309 -41.9515 73.8131 -170.3108 129.0644 12.0073 -108.1265 3.0317 121.3433 -119.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 822.1978608542 25 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= 326 RedAO= T EigKep= 1.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 47 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00109 0.00297 0.00344 0.00544 0.00636 0.00807 0.00899 0.00967 0.01341 0.01551 0.01600 0.01823 0.02005 0.02243 0.02626 0.02906 0.03241 0.03412 0.03541 0.03943 0.04287 0.04501 0.05407 0.05746 0.05989 0.06204 0.06268 0.06699 0.06779 0.06989 0.07602 0.07762 0.08581 0.08730 0.09342 0.09768 0.10021 0.10457 0.10775 0.11698 0.12012 0.12849 0.13361 0.14004 0.14442 0.15454 0.16975 0.17314 0.18654 0.21844 0.34539 0.35542 0.38563 0.41103 0.41867 0.43096 0.48314 0.48556 0.50210 0.51672 0.52265 0.52934 0.53533 0.54953 0.55525 0.56087 0.56235 0.56911 -8.51728888e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 1.94522 1.93639 1.96230 2.88947 2.93520 1.84508 3.58524 1.81832 1.85363 3.46428 2.77161 1.81522 2.77230 3.21481 1.84893 1.83623 1.83559 3.14149 3.63708 1.84937 1.83355 3.51334 1.88504 1.81828 2.72704 2.70705 2.59950 1.82417 1.87999 1.82778 2.73708 1.86754 2.16260 1.93577 2.13000 2.14921 1.95391 1.85190 1.94179 1.84252 1.81390 1.89921 1.87422 2.67768 1.83776 1.76355 1.82937 2.77660 1.66683 1.68209 2.21681 1.77834 2.15083 1.87747 1.87783 1.91400 1.94733 1.84866 1.94306 1.92969 2.08510 2.23623 2.98972 3.01008 3.06795 3.03692 2.98557 2.96139 3.04625 2.95219 3.27121 2.86616 3.32264 3.32574 2.40715 -1.11934 -1.97837 0.77833 0.09526 -1.86543 1.99184 0.03115 -0.13359 1.73575 -2.05791 -0.18857 -0.76673 1.29583 0.75591 -1.03574 -3.08982 -2.23108 2.12440 0.04900 -1.87870 2.79640 0.29049 -0.38807 1.61494 -2.52417 2.42411 -1.85607 0.28800 1.30850 -0.70222 -0.35568 -2.02287 1.94685 1.55376 -0.11343 -2.42689 -1.65963 0.65321 -1.19905 -0.61736 1.08816 -3.09276 2.10540 0.05938 -2.03904 -1.00517 1.01642 3.12354 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00005 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00005 -0.00016 -0.00003 0.00001 -0.00028 -0.00000 -0.00001 -0.00014 0.00012 0.00000 -0.00006 0.00011 0.00001 0.00001 0.00001 -0.00011 0.00021 0.00000 0.00001 0.00005 0.00001 -0.00001 0.00002 0.00006 -0.00003 -0.00007 -0.00002 -0.00003 0.00022 -0.00003 0.00004 -0.00017 0.00005 0.00020 -0.00001 0.00001 -0.00009 -0.00001 -0.00003 -0.00011 -0.00001 -0.00034 0.00012 -0.00008 -0.00002 -0.00009 -0.00018 0.00013 -0.00017 0.00008 0.00015 0.00004 -0.00005 0.00007 0.00004 -0.00001 0.00002 -0.00008 0.00005 -0.00029 -0.00005 -0.00014 -0.00005 0.00017 0.00032 -0.00011 0.00010 -0.00007 0.00004 -0.00002 0.00014 -0.00035 -0.00068 0.00016 -0.00079 0.00005 -0.00020 -0.00015 -0.00028 -0.00023 -0.00003 -0.00006 0.00004 0.00001 -0.00003 -0.00013 0.00010 0.00003 -0.00005 0.00013 0.00014 0.00002 0.00003 0.00001 0.00013 0.00012 0.00012 0.00010 0.00087 0.00087 0.00085 0.00010 0.00024 -0.00003 0.00015 -0.00021 -0.00009 0.00008 -0.00028 -0.00044 0.00059 0.00064 -0.00051 -0.00040 -0.00019 0.00022 0.00016 0.00025 -0.00003 -0.00006 -0.00008 0.00001 0.00002 -0.00000 -0.00007 -0.00020 0.00001 -0.00010 -0.00001 -0.00002 0.00024 -0.00005 0.00001 -0.00005 0.00006 -0.00001 -0.00001 -0.00000 -0.00016 0.00008 0.00001 -0.00001 -0.00010 0.00001 -0.00000 0.00010 0.00000 -0.00001 0.00003 -0.00003 0.00005 -0.00001 0.00008 -0.00014 -0.00013 0.00003 0.00005 -0.00014 -0.00007 -0.00003 0.00001 0.00002 -0.00031 0.00008 -0.00009 -0.00010 0.00023 -0.00000 -0.00001 0.00004 0.00020 -0.00010 0.00015 -0.00018 0.00003 0.00005 -0.00004 -0.00001 -0.00001 -0.00004 0.00005 0.00008 -0.00005 -0.00015 0.00013 -0.00005 -0.00003 0.00024 0.00005 0.00007 0.00003 -0.00013 0.00010 0.00024 0.00016 -0.00021 -0.00037 -0.00015 -0.00031 -0.00005 0.00002 -0.00002 0.00004 0.00017 0.00022 0.00016 0.00021 -0.00012 -0.00019 0.00016 -0.00002 -0.00019 -0.00011 -0.00001 -0.00018 -0.00007 -0.00003 0.00027 0.00025 0.00024 0.00027 0.00007 0.00006 0.00008 -0.00040 -0.00010 0.00006 -0.00002 0.00011 -0.00001 -0.00008 0.00005 0.00034 -0.00005 -0.00026 -0.00007 0.00016 0.00022 -0.00012 -0.00010 -0.00012 -0.00002 0.00001 -0.00002 0.00004 0.00003 -0.00005 -0.00023 -0.00023 0.00002 -0.00037 -0.00001 -0.00003 0.00010 0.00007 0.00001 -0.00010 0.00017 -0.00000 0.00001 0.00001 -0.00027 0.00029 0.00001 -0.00000 -0.00004 0.00002 -0.00001 0.00012 0.00006 -0.00004 -0.00004 -0.00005 0.00001 0.00022 0.00005 -0.00010 -0.00030 0.00008 0.00025 -0.00015 -0.00005 -0.00012 -0.00000 -0.00001 -0.00042 0.00007 -0.00043 0.00002 0.00014 -0.00002 -0.00010 -0.00014 0.00033 -0.00027 0.00022 -0.00003 0.00007 -0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00003 0.00013 -0.00034 -0.00020 -0.00001 -0.00010 0.00014 0.00057 -0.00006 0.00017 -0.00004 -0.00009 0.00009 0.00038 -0.00019 -0.00089 -0.00021 -0.00094 -0.00027 -0.00024 -0.00013 -0.00030 -0.00018 0.00014 0.00016 0.00021 0.00022 -0.00016 -0.00032 0.00026 0.00001 -0.00024 0.00001 0.00013 -0.00016 -0.00004 -0.00001 0.00040 0.00037 0.00036 0.00037 0.00094 0.00093 0.00094 -0.00030 0.00014 0.00003 0.00013 -0.00010 -0.00011 -0.00001 -0.00023 -0.00010 0.00054 0.00038 -0.00058 -0.00024 0.00003 0.00009 0.00006 0.00012 -0.00005 -0.00005 -0.00010 1.94526 1.93642 1.96226 2.88924 2.93497 1.84511 3.58487 1.81831 1.85360 3.46438 2.77167 1.81523 2.77219 3.21497 1.84892 1.83624 1.83560 3.14122 3.63737 1.84938 1.83355 3.51330 1.88507 1.81827 2.72716 2.70712 2.59946 1.82413 1.87994 1.82779 2.73730 1.86759 2.16250 1.93547 2.13008 2.14945 1.95376 1.85184 1.94167 1.84252 1.81389 1.89879 1.87429 2.67724 1.83778 1.76369 1.82935 2.77650 1.66670 1.68243 2.21654 1.77856 2.15080 1.87754 1.87782 1.91404 1.94736 1.84863 1.94305 1.92966 2.08523 2.23588 2.98952 3.01007 3.06786 3.03706 2.98614 2.96133 3.04642 2.95215 3.27113 2.86624 3.32301 3.32555 2.40627 -1.11955 -1.97931 0.77806 0.09502 -1.86555 1.99154 0.03096 -0.13345 1.73591 -2.05771 -0.18835 -0.76689 1.29550 0.75617 -1.03573 -3.09007 -2.23107 2.12453 0.04884 -1.87874 2.79639 0.29089 -0.38769 1.61531 -2.52380 2.42505 -1.85514 0.28894 1.30819 -0.70208 -0.35565 -2.02275 1.94675 1.55366 -0.11344 -2.42712 -1.65973 0.65375 -1.19867 -0.61794 1.08792 -3.09272 2.10550 0.05945 -2.03892 -1.00523 1.01636 3.12343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.001351 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.255208e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 13 15 16 16 17 19 19 22 22 22 2 3 8 11 16 11 19 6 9 12 8 10 22 24 12 14 15 20 23 17 18 19 20 21 23 24 25 1.0294 1.0247 1.0384 1.529 1.5532 0.9764 1.8972 0.9622 0.9809 1.8332 1.4667 0.9606 1.467 1.7012 0.9784 0.9717 0.9714 1.6624 1.9247 0.9786 0.9703 1.8592 0.9975 0.9622 1.4431 1.4325 1.3756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 11 6 6 9 8 8 10 2 2 4 14 14 15 13 3 3 17 16 4 4 4 17 17 20 7 7 7 23 23 24 15 9 1 1 1 4 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 23 24 3 8 8 19 9 12 12 10 22 22 4 12 12 15 20 20 23 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 22 22 104.5175 107.7152 104.7239 156.8234 107.0023 123.9078 110.9115 122.0399 123.1405 111.951 106.1059 111.2566 105.5686 103.9288 108.8164 107.3847 153.4196 105.2956 101.0439 104.8155 159.0873 95.5026 96.3769 127.0141 101.8914 123.2333 107.5711 107.5917 109.6643 111.5737 105.9202 111.3292 110.5632 119.4677 128.1265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 1 5 5 13 1 1 1 5 5 2 3 8 9 12 20 2 3 8 9 12 11 16 7 24 11 19 11 16 7 24 11 13 4 5 1 7 5 13 4 5 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.2985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.4649 175.7809 174.0025 171.0605 169.6753 174.537 169.148 187.4267 164.2186 190.373 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 3 3 3 3 8 8 2 2 8 8 19 19 11 11 11 6 6 9 9 6 12 8 8 8 10 10 10 14 20 14 14 14 15 15 15 13 3 18 16 16 16 7 24 25 7 23 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 13 13 15 16 16 17 17 17 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 19 19 19 11 11 11 11 24 24 22 22 22 22 22 22 15 15 19 19 19 19 19 19 23 17 17 19 19 19 23 23 23 24 24 10 22 10 22 4 12 4 12 17 18 17 18 2 12 17 20 21 2 4 2 4 22 22 23 24 25 23 24 25 23 23 4 17 21 4 17 21 22 19 19 4 20 21 15 15 15 9 9 137.9197 -64.1333 -113.3522 44.5948 5.4582 -106.8811 114.1238 1.7845 -7.6542 99.4511 -117.9098 -10.8045 -43.9305 74.2453 43.3105 -59.3436 -177.0338 -127.8318 121.7194 2.8075 -107.6414 160.2219 16.6441 -22.2345 92.5293 -144.6245 138.8915 -106.3448 16.5015 74.9713 -40.234 -20.3791 -115.9022 111.5463 89.024 -6.4991 -139.0507 -95.0895 37.4263 -68.7004 -35.3722 62.3468 -177.2019 120.6307 3.4025 -116.8283 -57.5922 58.2364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0265406164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9703,2.1709,-.0268;1.6517,1.4931,.4383;.9769,1.9232,-1.0124;2.515,-.2029,.2513;.8577,-.552,2.8258;.5997,.0828,3.4969;-1.3003,1.4175,.7462;.0287,1.9281,.3115;.0581,-.7106,2.2993;-1.9933,2.074,.8439;2.4586,.4701,.9535;1.9702,.0562,1.7082;-.0943,-2.5157,-1.3345;-.2787,-2.8962,-.4716;-.748,-1.8051,-1.41;.9372,1.198,-2.4037;1.4359,.3762,-2.2253;.021,.9177,-2.5021;2.1365,-1.1005,-1.3833;1.348,-1.7022,-1.3387;2.8246,-1.5811,-1.8481;-1.8466,.1289,.3103;-1.5571,-.0859,-1.0702;-1.1784,-.9007,1.0218;-3.2013,.0699,.5212; 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0.8372228 0.5594676 0.4959300 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.69D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -1.03317504e+00 3.33812365e-01 -1.17330097e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001478133 0.001678792 -0.000617820 -0.001866602 0.001820342 -0.001223042 0.000076672 0.000862314 0.001902352 0.000149638 -0.001817008 -0.001412813 0.003432848 -0.000456347 -0.000332853 -0.001033780 0.001283748 0.003444833 0.001955303 0.002546970 0.000954320 -0.000550405 -0.000723397 0.000043297 -0.004615024 -0.000809383 -0.002322955 -0.002007388 0.000293492 0.000615940 0.002326342 -0.000371905 0.000851463 0.000713574 -0.000959539 0.000293096 0.002228167 -0.000341658 -0.001522757 -0.001279272 -0.001693508 0.003278450 -0.003920542 0.003769642 0.000529509 0.001498362 0.001683028 -0.000916795 0.000756259 -0.001817033 -0.000002702 -0.004181938 -0.001511233 -0.000479920 0.000940091 0.004425267 0.001367388 -0.000927341 -0.002074660 -0.000277652 0.002540025 -0.001948505 -0.001429100 -0.001870744 0.002838499 0.000827290 0.005272097 -0.001130852 -0.008535024 0.005943932 -0.006253583 0.003678319 -0.007058405 0.000706517 0.001287175 0.008535024 0.002524606 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.035826345039 -860.035826973257 -0.000000628218 -860.035826971106 0.000000002151 -860.035826982295 -0.000000011188 -860.035826982370 -0.000000000076 -860.035826982425 -0.000000000054 -860.035826982 6 8.574063201513e+02 -3.694036101692e+03 1.149567098460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT20319S Mon Apr 24 21:45:04 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.675731 0.464533 0.421278 0.353373 -0.579132 0.260296 -0.854404 0.494722 0.293029 0.317453 -0.682344 0.429186 -0.543529 0.268924 0.289307 -0.560414 0.349438 0.283778 -0.782300 0.444583 0.308366 0.992028 -0.480792 -0.481174 -0.330474 -0.00000 -24.65407 -24.64772 -24.63317 -19.19232 -19.16719 -19.16009 -19.15305 -19.15071 -19.14257 -19.14116 -6.86158 -1.20138 -1.16030 -1.15465 -1.10092 -1.05846 -1.05218 -1.04248 -1.03683 -1.02766 -1.02426 -0.60075 -0.59307 -0.58849 -0.58192 -0.57786 -0.56185 -0.56113 -0.55044 -0.52848 -0.50890 -0.50107 -0.46516 -0.45912 -0.44440 -0.43403 -0.42724 -0.42382 -0.41604 -0.41356 -0.39803 -0.39377 -0.39224 -0.37135 -0.36535 -0.36179 -0.35832 -0.34972 -0.34881 -0.33926 -0.33674 -0.02253 0.00542 0.00788 0.03385 0.04309 0.06523 0.06990 0.07065 0.09276 0.09628 0.10549 0.11520 0.12063 0.12745 0.13715 0.14426 0.15047 0.15152 0.15720 0.16181 0.18206 0.18428 0.18939 0.19942 0.20552 0.21007 0.21100 0.21425 0.21984 0.22348 0.23168 0.23337 0.23884 0.24436 0.24726 0.25495 0.26462 0.26742 0.27450 0.28415 0.29192 0.30579 0.31176 0.31757 0.31982 0.32751 0.33127 0.34567 0.35216 0.36291 0.37484 0.38763 0.39410 0.41509 0.42084 0.42613 0.44768 0.45638 0.47537 0.47986 0.49239 0.49789 0.50830 0.51790 0.52957 0.54039 0.54770 0.55071 0.55341 0.56853 0.57303 0.58665 0.61009 0.61920 0.62406 0.64129 0.64276 0.66353 0.69193 0.76321 0.91730 0.92082 0.92699 0.93201 0.93700 0.95146 0.96626 0.97362 0.97666 0.99600 0.99982 1.00505 1.01737 1.02647 1.03222 1.03548 1.05736 1.06873 1.07724 1.08365 1.10385 1.14776 1.18607 1.20285 1.23639 1.25972 1.26772 1.28282 1.28621 1.30118 1.31315 1.32596 1.34015 1.35670 1.36415 1.36720 1.37839 1.38458 1.39358 1.40360 1.42526 1.43253 1.43626 1.44644 1.46278 1.47095 1.48614 1.49091 1.50110 1.51162 1.51715 1.52464 1.55264 1.57160 1.59134 1.60547 1.62530 1.63474 1.64068 1.67561 1.69584 1.70504 1.71219 1.75228 1.76117 1.78779 1.80413 1.81596 1.86871 1.98482 2.00991 2.01461 2.04414 2.05671 2.06647 2.08360 2.13820 2.15243 2.17484 2.18650 2.21867 2.24450 2.28050 2.29063 2.29872 2.34687 2.37461 2.38699 2.43471 2.45363 2.49089 2.49755 2.58119 2.60152 2.61753 2.64587 2.68178 2.70337 2.72234 2.76776 2.78956 2.82700 2.83969 2.90796 3.04006 3.04702 3.06984 3.09203 3.10610 3.11696 3.12297 3.13116 3.13574 3.14634 3.16185 3.16554 3.22175 3.26755 3.28307 3.29753 3.30197 3.31567 3.33173 3.34263 3.47664 3.53296 3.63316 3.64840 3.69456 3.70548 3.73705 3.79089 3.80309 3.80922 3.81602 3.83561 3.84209 3.85524 3.85946 3.87322 3.87929 3.88809 3.89471 3.90556 3.91922 3.92146 3.96186 3.98918 4.09025 4.22450 4.24076 4.36325 4.64353 4.66979 4.95785 4.96699 4.97455 4.98610 5.00616 5.01618 5.16538 5.28288 5.35137 5.39016 5.39429 5.43427 5.45409 5.54325 5.61641 5.62139 5.64052 5.64370 5.66135 5.69657 5.77649 6.32365 6.33999 6.36552 6.41449 6.42156 6.46958 6.52204 6.61621 6.66322 14.55113 49.87390 49.87971 49.89163 49.91234 49.91949 49.93384 49.94522 66.83532 66.84055 66.84754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.642663 0.458978 0.403771 0.330471 -0.690580 0.324621 -0.864663 0.529033 0.300067 0.317663 -0.622513 0.369522 -0.570711 0.312698 0.296691 -0.559145 0.356546 0.286519 -0.773750 0.400394 0.324530 1.007961 -0.517703 -0.432402 -0.345335 -0.00000 -1.36797653e+00 6.06961168e-01 7.15412498e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4770 1.5427 1.8184 4.2162 -67.5678 -63.6628 -70.1775 -4.5142 11.8590 4.3005 -0.4318 3.4732 -3.0415 -4.5142 11.8590 4.3005 -62.1088 53.8469 -5.7218 11.9975 -8.9310 -5.3509 9.6023 2.3509 26.2413 -7.7421 -1279.3256 -766.0229 -617.8720 -20.5900 169.6968 -38.3859 68.1356 30.8872 36.6321 -376.8689 -320.9399 -234.3525 -22.7126 -10.9838 1.0815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.035827 8.408E-9 1.472E-5 -6.1070286,1.1101785,4.9968501,-8.0834388,-2.8338644,0.2114984 C01 [X(B1F3H14O7)] 1.5296014 -0.3162721 0.5584515 -0.000004971 -0.000010597 0.000003392 0.000004252 -0.000006753 0.000000141 0.000012474 -0.000003293 -0.000015176 -0.000001361 0.000003526 -0.000019575 -0.000029879 -0.000005701 0.000016110 0.000007028 0.000002385 -0.000004982 0.000018257 -0.000007969 -0.000009376 -0.000005106 0.000001327 -0.000001523 0.000016362 -0.000003502 -0.000001298 -0.000014361 -0.000009999 0.000004652 0.000008902 -0.000003086 0.000012916 -0.000001953 0.000020391 -0.000006944 -0.000001686 0.000014288 0.000003069 0.000011311 0.000006701 -0.000014569 0.000001242 -0.000020259 -0.000005616 -0.000011177 0.000013712 0.000027586 0.000013557 -0.000001143 -0.000009645 0.000000902 -0.000005963 -0.000014159 -0.000019625 0.000013613 0.000016113 -0.000003733 -0.000028005 0.000018107 0.000005853 0.000003951 -0.000001294 -0.000030827 0.000052660 0.000042873 0.000011249 -0.000021143 -0.000033275 0.000006358 -0.000009253 0.000000643 0.000006933 0.000004112 -0.000008172 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9021,2.2535,-.1975;1.5182,1.6016,.3076;.869,1.8868,-1.1538;2.6291,-.083,.0901;.6209,-1.2551,2.1851;.6765,-1.5955,3.0834;-1.4199,1.7548,.5783;-.0614,2.1249,.1679;-.2883,-.9065,2.0662;-2.0864,2.414,.7878;2.3786,.4642,.8589;1.8575,-.1244,1.4415;.3765,-2.3595,-.451;.496,-2.2938,.5111;-.4027,-1.8074,-.6281;.7087,1.0338,-2.4419;1.3559,.3053,-2.3514;-.1545,.6197,-2.2844;2.3768,-1.02,-1.5403;1.6745,-1.6427,-1.2027;3.0291,-1.5464,-2.0127;-2.0152,.4448,.2923;-1.3068,-.1204,-.8308;-1.7796,-.4422,1.3922;-3.3625,.547,.034; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF6 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9021,2.2535,-.1975;1.5182,1.6016,.3076;.869,1.8868,-1.1538;2.6291,-.083,.0901;.6209,-1.2551,2.1851;.6765,-1.5955,3.0834;-1.4199,1.7548,.5783;-.0614,2.1249,.1679;-.2883,-.9065,2.0662;-2.0864,2.414,.7878;2.3786,.4642,.8589;1.8575,-.1244,1.4415;.3765,-2.3595,-.451;.496,-2.2938,.5111;-.4027,-1.8074,-.6281;.7087,1.0338,-2.4419;1.3559,.3053,-2.3514;-.1545,.6197,-2.2844;2.3768,-1.02,-1.5403;1.6745,-1.6427,-1.2027;3.0291,-1.5464,-2.0127;-2.0152,.4448,.2923;-1.3068,-.1204,-.8308;-1.7796,-.4422,1.3922;-3.3625,.547,.034; Optimization 7H2O-BF3/ CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 13 15 16 16 17 19 19 22 22 22 2 3 8 11 16 11 19 6 9 12 8 10 22 24 12 14 15 20 23 17 18 19 20 21 23 24 25 1.0294 1.0247 1.0384 1.529 1.5532 0.9764 1.8972 0.9622 0.9809 1.8332 1.4667 0.9606 1.467 1.7012 0.9784 0.9717 0.9714 1.6624 1.9247 0.9786 0.9703 1.8592 0.9975 0.9622 1.4431 1.4325 1.3756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 11 6 6 9 8 8 10 2 2 4 14 14 15 13 3 3 17 16 4 4 4 17 17 20 7 7 7 23 23 24 15 9 1 1 1 4 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 23 24 3 8 8 19 9 12 12 10 22 22 4 12 12 15 20 20 23 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 22 22 104.5175 107.7152 104.7239 156.8234 107.0023 123.9078 110.9115 122.0399 123.1405 111.951 106.1059 111.2566 105.5686 103.9288 108.8164 107.3847 153.4196 105.2956 101.0439 104.8155 159.0873 95.5026 96.3769 127.0141 101.8914 123.2333 107.5711 107.5917 109.6643 111.5737 105.9202 111.3292 110.5632 119.4677 128.1265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 1 5 5 13 1 1 1 5 5 13 2 3 8 9 12 20 2 3 8 9 12 20 11 16 7 24 11 19 11 16 7 24 11 19 13 4 5 1 7 5 13 4 5 1 7 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.2985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.4649 175.7809 174.0025 171.0605 169.6753 174.537 169.148 187.4267 164.2186 190.373 190.5511 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 2 3 3 3 3 8 8 2 2 8 8 19 19 11 11 11 6 6 9 9 6 12 8 8 8 10 10 10 14 20 14 14 14 15 15 15 13 3 18 16 16 16 7 24 25 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 13 13 15 16 16 17 17 17 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 19 19 19 11 11 11 11 24 24 22 22 22 22 22 22 15 15 19 19 19 19 19 19 23 17 17 19 19 19 23 23 23 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 2 12 17 20 21 2 4 2 4 22 22 23 24 25 23 24 25 23 23 4 17 21 4 17 21 22 19 19 4 20 21 15 15 15 9 9 9 137.9197 -64.1333 -113.3522 44.5948 5.4582 -106.8811 114.1238 1.7845 -7.6542 99.4511 -117.9098 -10.8045 -43.9305 74.2453 43.3105 -59.3436 -177.0338 -127.8318 121.7194 2.8075 -107.6414 160.2219 16.6441 -22.2345 92.5293 -144.6245 138.8915 -106.3448 16.5015 74.9713 -40.234 -20.3791 -115.9022 111.5463 89.024 -6.4991 -139.0507 -95.0895 37.4263 -68.7004 -35.3722 62.3468 -177.2019 120.6307 3.4025 -116.8283 -57.5922 58.2364 178.9654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00064 0.00073 0.00092 0.00108 0.00200 0.00285 0.00326 0.00392 0.00489 0.00561 0.00679 0.00777 0.00896 0.01017 0.01098 0.01140 0.01230 0.01259 0.01453 0.01529 0.01634 0.01714 0.01858 0.01887 0.02175 0.02386 0.02420 0.02636 0.02778 0.03073 0.03329 0.03423 0.03643 0.04133 0.04290 0.04646 0.05260 0.05496 0.05768 0.06163 0.06300 0.07376 0.07529 0.07793 0.08366 0.08500 0.10309 0.11290 0.13245 0.17151 0.22096 0.25019 0.27453 0.32036 0.33200 0.34065 0.39512 0.41679 0.45371 0.46379 0.47506 0.47726 0.49238 0.49486 0.50523 0.53960 0.54050 0.54457 Angle between quadratic step and forces= 71.11 degrees. 1 2 3 0.00095658 0.00000113 0.00000000 0.00000112 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 1.94522 1.93639 1.96230 2.88947 2.93520 1.84508 3.58524 1.81832 1.85363 3.46428 2.77161 1.81522 2.77230 3.21481 1.84893 1.83623 1.83559 3.14149 3.63708 1.84937 1.83355 3.51334 1.88504 1.81828 2.72704 2.70705 2.59950 1.82417 1.87999 1.82778 2.73708 1.86754 2.16260 1.93577 2.13000 2.14921 1.95391 1.85190 1.94179 1.84252 1.81390 1.89921 1.87422 2.67768 1.83776 1.76355 1.82937 2.77660 1.66683 1.68209 2.21681 1.77834 2.15083 1.87747 1.87783 1.91400 1.94733 1.84866 1.94306 1.92969 2.08510 2.23623 2.98972 3.01008 3.06795 3.03692 2.98557 2.96139 3.04625 2.95219 3.27121 2.86616 3.32264 3.32574 2.40715 -1.11934 -1.97837 0.77833 0.09526 -1.86543 1.99184 0.03115 -0.13359 1.73575 -2.05791 -0.18857 -0.76673 1.29583 0.75591 -1.03574 -3.08982 -2.23108 2.12440 0.04900 -1.87870 2.79640 0.29049 -0.38807 1.61494 -2.52417 2.42411 -1.85607 0.28800 1.30850 -0.70222 -0.35568 -2.02287 1.94685 1.55376 -0.11343 -2.42689 -1.65963 0.65321 -1.19905 -0.61736 1.08816 -3.09276 2.10540 0.05938 -2.03904 -1.00517 1.01642 3.12354 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00005 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00009 -0.00010 -0.00031 -0.00056 0.00009 -0.00176 -0.00001 -0.00003 0.00112 0.00014 0.00002 -0.00009 0.00009 -0.00005 0.00002 -0.00005 -0.00092 0.00230 0.00001 0.00000 0.00011 0.00013 0.00001 0.00010 0.00011 -0.00001 0.00012 -0.00008 0.00004 0.00080 0.00009 -0.00031 0.00044 0.00022 0.00048 -0.00024 -0.00068 -0.00066 -0.00010 0.00006 -0.00088 0.00034 -0.00169 -0.00011 0.00051 -0.00002 -0.00057 0.00024 0.00093 -0.00103 0.00074 -0.00034 0.00009 -0.00000 0.00007 0.00001 -0.00005 0.00001 -0.00004 -0.00034 -0.00081 -0.00010 0.00010 -0.00017 0.00012 0.00048 -0.00009 0.00025 0.00003 -0.00011 -0.00045 0.00068 0.00009 -0.00324 -0.00142 -0.00312 -0.00130 -0.00091 -0.00016 -0.00086 -0.00011 0.00051 0.00061 0.00054 0.00064 -0.00012 -0.00123 0.00089 -0.00000 -0.00042 -0.00088 0.00026 -0.00017 0.00096 -0.00065 -0.00107 0.00113 0.00110 0.00111 0.00263 0.00261 0.00261 -0.00203 -0.00120 0.00115 0.00078 0.00058 0.00098 0.00062 0.00041 0.00124 -0.00002 -0.00052 -0.00046 0.00064 0.00119 -0.00029 -0.00035 -0.00027 0.00181 0.00182 0.00178 0.00007 0.00009 -0.00010 -0.00031 -0.00056 0.00009 -0.00176 -0.00001 -0.00003 0.00112 0.00014 0.00002 -0.00009 0.00009 -0.00005 0.00002 -0.00005 -0.00092 0.00230 0.00001 0.00000 0.00011 0.00013 0.00001 0.00010 0.00011 -0.00001 0.00012 -0.00008 0.00004 0.00080 0.00009 -0.00031 0.00044 0.00022 0.00048 -0.00024 -0.00068 -0.00066 -0.00010 0.00006 -0.00088 0.00034 -0.00169 -0.00011 0.00051 -0.00002 -0.00057 0.00024 0.00093 -0.00103 0.00074 -0.00034 0.00009 -0.00000 0.00007 0.00001 -0.00005 0.00001 -0.00004 -0.00034 -0.00081 -0.00010 0.00010 -0.00017 0.00012 0.00048 -0.00009 0.00025 0.00003 -0.00011 -0.00045 0.00068 0.00009 -0.00324 -0.00142 -0.00312 -0.00130 -0.00091 -0.00016 -0.00086 -0.00011 0.00051 0.00061 0.00054 0.00064 -0.00012 -0.00123 0.00089 -0.00000 -0.00042 -0.00087 0.00026 -0.00017 0.00096 -0.00065 -0.00107 0.00113 0.00110 0.00111 0.00263 0.00260 0.00261 -0.00203 -0.00120 0.00115 0.00078 0.00058 0.00098 0.00062 0.00041 0.00124 -0.00001 -0.00052 -0.00046 0.00064 0.00119 -0.00029 -0.00035 -0.00027 0.00181 0.00182 0.00178 1.94529 1.93648 1.96221 2.88916 2.93464 1.84518 3.58348 1.81831 1.85360 3.46540 2.77174 1.81524 2.77221 3.21489 1.84887 1.83625 1.83555 3.14057 3.63939 1.84938 1.83356 3.51345 1.88518 1.81829 2.72714 2.70716 2.59949 1.82429 1.87990 1.82781 2.73788 1.86764 2.16229 1.93621 2.13022 2.14969 1.95368 1.85121 1.94114 1.84242 1.81396 1.89833 1.87455 2.67599 1.83765 1.76406 1.82935 2.77603 1.66707 1.68302 2.21578 1.77907 2.15049 1.87756 1.87783 1.91407 1.94734 1.84861 1.94307 1.92965 2.08476 2.23542 2.98962 3.01018 3.06778 3.03704 2.98604 2.96130 3.04649 2.95222 3.27110 2.86571 3.32331 3.32584 2.40391 -1.12075 -1.98149 0.77703 0.09436 -1.86559 1.99098 0.03104 -0.13308 1.73636 -2.05738 -0.18793 -0.76685 1.29459 0.75680 -1.03574 -3.09025 -2.23196 2.12466 0.04883 -1.87773 2.79575 0.28943 -0.38694 1.61604 -2.52307 2.42674 -1.85346 0.29062 1.30647 -0.70342 -0.35453 -2.02209 1.94743 1.55474 -0.11282 -2.42648 -1.65839 0.65320 -1.19957 -0.61782 1.08879 -3.09156 2.10511 0.05904 -2.03931 -1.00336 1.01823 3.12531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.005670 0.000957 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.454223e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 827.0543738523 25 25 25 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) -0.0275177539 0.000000 1.029367 0.000000 1.024691 1.624317 0.000000 2.919685 2.029678 2.919839 0.000000 4.250376 3.534263 4.591418 3.129835 0.000000 5.062531 4.316804 5.487871 3.880717 0.962216 0.000000 2.498459 2.954548 2.873442 4.473336 3.975677 4.679181 0.000000 1.038407 1.669847 1.633756 3.481369 3.994871 4.783906 1.466671 0.000000 4.065354 3.556282 4.417085 3.618648 0.980897 1.562048 3.252278 3.583993 0.000000 3.150830 3.726095 3.575218 5.381298 4.769078 5.383246 0.960575 2.137438 3.986705 0.000000 2.549017 1.529042 2.890241 0.976377 2.793568 3.476676 4.021554 3.031304 3.232409 4.872662 0.000000 3.041924 2.092847 3.428914 1.556722 1.833217 2.500922 3.875317 3.219251 2.367803 4.735545 0.978409 0.000000 4.649733 4.191610 4.332177 3.247962 2.868513 3.628417 4.605867 4.548087 2.981525 5.512470 3.700949 3.281833 0.000000 4.619980 4.032426 4.515319 3.100789 1.974008 2.671479 4.479481 4.466903 2.226623 5.376650 3.357262 2.724979 0.971691 0.000000 4.286973 4.023276 3.942131 3.561066 3.044184 3.871046 3.895997 4.026544 2.843277 4.760210 3.886715 3.496328 0.971355 1.530397 0.000000 2.561691 2.921896 1.553240 3.368423 5.162935 6.119057 3.764611 2.931666 5.008227 4.488722 3.742750 4.212110 3.948274 4.454015 3.549261 0.000000 2.939421 2.962561 2.042619 2.780735 4.853320 5.797506 4.288230 3.415599 4.866961 5.113755 3.372945 3.849924 3.416464 3.960885 3.244360 0.978646 0.000000 2.853175 3.237379 1.982771 3.725690 4.908429 5.866076 3.329324 2.878906 4.612545 4.048459 4.039931 4.299333 3.538295 4.089806 2.948834 0.970275 1.544279 0.000000 3.833156 3.320329 3.297292 1.897229 4.125171 4.959879 5.157779 4.330470 4.485820 6.093650 2.821102 3.156346 2.642385 3.060780 3.029510 2.795270 1.859178 3.106464 0.000000 4.097179 3.582025 3.620570 2.239403 3.568922 4.400935 4.928479 4.368824 3.883305 5.879048 3.030590 3.054519 1.662406 2.179403 2.161498 3.103575 2.283831 3.103894 0.997521 0.000000 4.717857 4.192484 4.146168 2.592919 4.848309 5.613136 6.115946 5.271133 5.296443 7.049556 3.565374 3.914877 3.183743 3.653071 3.709782 3.496556 2.518561 3.860235 0.962192 1.581256 0.000000 3.467260 3.718015 3.534025 4.678619 3.663512 4.381584 1.467036 2.579906 2.820527 2.031859 4.430201 4.079550 3.759937 3.722044 2.918813 3.904173 4.286373 3.183104 4.979348 4.495166 5.892625 0.000000 3.303867 3.498875 2.977832 4.042421 3.754877 4.629268 2.348272 2.755002 3.169891 3.106560 4.096193 3.895675 2.826964 3.126386 1.924662 2.826722 3.095766 1.997164 3.857725 3.368102 4.714953 1.443088 0.000000 4.121346 4.028579 4.349905 4.611038 2.655538 3.197302 2.370371 3.322896 1.701203 2.935565 4.289108 3.651342 3.423787 3.063140 2.800203 4.803208 4.940120 4.157655 5.119500 4.483900 5.994701 1.432511 2.295359 0.000000 4.599161 5.000829 4.594724 6.024899 4.872556 5.495662 2.351281 3.661324 3.961504 2.383795 5.800586 5.447949 4.760580 4.815081 3.839450 4.789744 5.292604 3.958688 6.154125 5.629841 7.030177 1.375596 2.327840 2.308383 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5044,-1.755,1.5542;-1.0991,-.9308,1.7176;-.797,-2.105,.6367;-2.5702,.2003,.8953;-.4024,2.456,.9863;-.3009,3.302,1.4334;1.7708,-.873,1.0178;.4679,-1.4197,1.4111;.5001,2.1137,.8118;2.5964,-1.2344,1.3503;-2.0186,.2907,1.6958;-1.5086,1.1163,1.5714;-1.0851,1.5617,-1.6523;-.9384,2.1429,-.8875;-.2752,1.0276,-1.6989;-1.1607,-2.3055,-.86;-1.907,-1.6952,-1.0283;-.3983,-1.8907,-1.2937;-2.9528,-.1613,-.9275;-2.3418,.5294,-1.308;-3.8028,-.0726,-1.3696;1.9716,-.072,-.1947;.8947,-.3804,-1.1045;1.8351,1.3192,.1185;3.1972,-.3203,-.7677; 0.8372228 0.5594676 0.4959300 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= 326 RedAO= T EigKep= 1.69D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.035826982438 -860.035826982 1 8.574063170129e+02 -3.694036075430e+03 1.149567075337e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.60D+01 8.83D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.05D+00 1.82D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.33D-02 1.98D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.76D-04 1.21D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 3.20D-07 6.07D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 3.67D-10 1.81D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 3.52D-13 7.26D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 3.05D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.330 -0.500 74.279 1.479 1.428 70.404 93.949 -0.717 88.127 1.383 2.047 85.061 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4445.200S Mon Apr 24 21:54:23 2023 -24.65407 -24.64772 -24.63317 -19.19232 -19.16719 -19.16009 -19.15305 -19.15071 -19.14257 -19.14116 -6.86158 -1.20138 -1.16030 -1.15465 -1.10092 -1.05846 -1.05218 -1.04248 -1.03683 -1.02766 -1.02426 -0.60075 -0.59307 -0.58849 -0.58192 -0.57786 -0.56185 -0.56113 -0.55044 -0.52848 -0.50890 -0.50107 -0.46516 -0.45912 -0.44440 -0.43403 -0.42724 -0.42382 -0.41604 -0.41356 -0.39803 -0.39377 -0.39224 -0.37135 -0.36535 -0.36179 -0.35832 -0.34972 -0.34881 -0.33926 -0.33674 -0.02253 0.00542 0.00788 0.03385 0.04309 0.06523 0.06990 0.07065 0.09276 0.09628 0.10549 0.11520 0.12063 0.12745 0.13715 0.14426 0.15047 0.15152 0.15720 0.16181 0.18206 0.18428 0.18939 0.19942 0.20552 0.21007 0.21100 0.21425 0.21984 0.22348 0.23168 0.23337 0.23884 0.24436 0.24726 0.25495 0.26462 0.26742 0.27450 0.28415 0.29192 0.30579 0.31176 0.31757 0.31982 0.32751 0.33127 0.34567 0.35216 0.36291 0.37484 0.38763 0.39410 0.41509 0.42084 0.42613 0.44768 0.45638 0.47537 0.47986 0.49239 0.49789 0.50830 0.51790 0.52957 0.54039 0.54770 0.55071 0.55341 0.56853 0.57303 0.58665 0.61009 0.61920 0.62406 0.64129 0.64276 0.66353 0.69193 0.76321 0.91730 0.92082 0.92699 0.93201 0.93700 0.95146 0.96626 0.97362 0.97666 0.99600 0.99982 1.00505 1.01737 1.02647 1.03222 1.03548 1.05736 1.06873 1.07724 1.08365 1.10385 1.14776 1.18607 1.20285 1.23639 1.25972 1.26772 1.28282 1.28621 1.30118 1.31315 1.32596 1.34015 1.35670 1.36415 1.36720 1.37839 1.38458 1.39358 1.40360 1.42526 1.43253 1.43626 1.44644 1.46278 1.47095 1.48614 1.49091 1.50110 1.51162 1.51715 1.52464 1.55264 1.57160 1.59134 1.60547 1.62530 1.63474 1.64068 1.67561 1.69584 1.70504 1.71219 1.75228 1.76117 1.78779 1.80413 1.81596 1.86871 1.98482 2.00991 2.01461 2.04414 2.05671 2.06647 2.08360 2.13820 2.15243 2.17484 2.18650 2.21867 2.24450 2.28050 2.29063 2.29872 2.34687 2.37461 2.38699 2.43471 2.45363 2.49089 2.49755 2.58119 2.60152 2.61753 2.64587 2.68178 2.70337 2.72234 2.76776 2.78956 2.82700 2.83969 2.90796 3.04006 3.04702 3.06984 3.09203 3.10610 3.11696 3.12297 3.13116 3.13574 3.14634 3.16185 3.16554 3.22175 3.26755 3.28307 3.29753 3.30197 3.31567 3.33173 3.34263 3.47664 3.53296 3.63316 3.64840 3.69456 3.70548 3.73705 3.79089 3.80309 3.80922 3.81602 3.83561 3.84209 3.85524 3.85946 3.87322 3.87929 3.88809 3.89471 3.90556 3.91922 3.92146 3.96186 3.98918 4.09025 4.22450 4.24076 4.36325 4.64353 4.66979 4.95785 4.96699 4.97455 4.98610 5.00616 5.01618 5.16538 5.28288 5.35137 5.39016 5.39429 5.43427 5.45409 5.54325 5.61641 5.62139 5.64052 5.64370 5.66135 5.69657 5.77649 6.32365 6.33999 6.36552 6.41449 6.42156 6.46958 6.52204 6.61621 6.66322 14.55113 49.87390 49.87971 49.89163 49.91234 49.91949 49.93384 49.94522 66.83532 66.84055 66.84754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.642663 0.458978 0.403771 0.330471 -0.690580 0.324621 -0.864662 0.529033 0.300067 0.317663 -0.622513 0.369522 -0.570711 0.312698 0.296691 -0.559144 0.356546 0.286519 -0.773750 0.400394 0.324530 1.007961 -0.517703 -0.432401 -0.345335 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.749118 -0.065892 -0.547000 0.077480 0.038678 0.083920 -0.048826 1.007961 -0.517703 -0.432401 -0.345335 -0.00000 -1.36797626e+00 6.06960796e-01 7.15412608e-01 8.03300945e+01 -5.00489757e-01 7.42786094e+01 1.47857245e+00 1.42836594e+00 7.04037927e+01 -4.8253 -0.0010 -0.0007 -0.0005 1.4150 2.8634 42.7426 50.4033 64.1354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.7419 50.4011 64.1347 75.0500 84.5591 96.2508 115.9316 126.7881 147.1748 163.3384 172.7885 175.6598 203.3829 228.4570 236.8975 284.4178 297.3818 306.7475 327.6012 332.4166 360.1875 366.1864 393.9162 420.3142 435.1405 485.1260 492.7935 503.0235 517.8841 522.5158 562.4287 612.5217 638.3487 695.2146 698.1965 731.5895 742.0632 815.0427 837.3004 909.0165 919.6345 963.3002 970.6175 1008.1745 1053.8943 1075.7320 1234.3584 1457.1391 1631.5824 1642.6776 1695.5686 1697.9479 1725.8588 1772.0165 1841.5085 2470.3129 2612.0270 2866.8122 3184.2572 3512.6280 3557.6493 3570.1165 3620.7643 3685.8741 3735.1730 3752.4528 3875.0932 3879.2178 3890.2911 9.0831 10.2351 7.1951 7.3264 6.2351 6.7699 6.6014 5.3413 6.1842 4.6092 2.0065 4.2799 3.3317 5.2552 4.0597 3.3031 2.0696 2.0890 5.3860 8.6045 2.7580 1.5099 2.7759 1.2959 1.1018 1.1168 6.3765 6.8063 1.4137 2.7655 1.1132 1.0596 1.0766 1.0651 1.0989 1.1915 4.4643 1.0587 1.1129 1.1515 1.9811 2.2815 1.2063 3.1183 1.0548 1.6903 2.3282 1.1003 1.0772 1.0724 1.0701 1.0742 1.0664 1.0405 1.0433 1.1180 1.1062 1.0318 1.0680 1.0620 1.0561 1.0584 1.0746 1.0474 1.0789 1.0708 1.0663 1.0683 1.0660 0.0098 0.0153 0.0174 0.0243 0.0263 0.0370 0.0523 0.0506 0.0789 0.0725 0.0353 0.0778 0.0812 0.1616 0.1342 0.1574 0.1078 0.1158 0.3406 0.5602 0.2108 0.1193 0.2538 0.1349 0.1229 0.1549 0.9124 1.0147 0.2234 0.4449 0.2075 0.2342 0.2585 0.3033 0.3156 0.3757 1.4484 0.4144 0.4597 0.5606 0.9872 1.2474 0.6696 1.8674 0.6903 1.1524 2.0900 1.3765 1.6895 1.7049 1.8126 1.8247 1.8714 1.9250 2.0845 4.0198 4.4467 4.9963 6.3803 7.7207 7.8759 7.9483 8.3007 8.3838 8.8689 8.8834 9.4336 9.4717 9.5058 0.8071 0.2392 3.0767 0.7932 0.9567 1.0371 3.0409 1.2613 4.0764 0.2385 34.4669 1.6510 15.0535 14.1992 56.3350 74.8529 33.4674 33.2068 85.0413 2.0031 39.1976 36.3336 10.7096 21.6984 35.4736 88.0435 10.0620 5.4195 42.0783 21.0625 34.2514 8.7492 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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)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.035827 1.766E-9 1.473E-5 0.1917616 0.2108965 -859.8249305 -859.8239863 -859.8902832 -6.1070277,1.1101794,4.9968483,-8.0834388,-2.833864,0.2114983 C01 [X(B1F3H14O7)] 1.5296012 -0.3162717 0.5584514 -1.1388608 0.1492275 0.0170444 0.1527768 -0.754376 -0.0117951 0.0270933 -0.016167 -0.9967515 0.6543809 -0.4009813 0.2864239 -0.4142671 0.7733405 -0.2835497 0.3034621 -0.2869697 0.4435233 0.2525112 0.0385627 0.0309976 0.0282948 0.495076 0.3520295 -0.0031477 0.3528063 1.0498615 0.3348593 -0.0232049 -0.0265237 -0.0113736 0.3290948 0.1532517 -0.0145318 0.184834 0.547213 -0.7688767 0.0176595 -0.1138845 -0.0061183 -0.7217646 0.0194024 -0.064196 0.0085241 -0.6787226 0.2790379 -0.0189389 0.0722277 0.0008426 0.3276153 -0.0012379 0.0238159 0.0179399 0.244579 -1.0529511 -0.2553556 0.0929759 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0.0243712 -0.0655088 0.0067109 0.2479599 -0.0340032 -0.057096 -0.0300223 0.4300022 -0.8899172 -0.0605 0.0959209 -0.1223812 -0.6796037 0.1196706 0.0714153 0.0817772 -0.8194654 0.7296492 0.2673878 -0.2804785 0.2685816 0.3758259 -0.1667285 -0.2611621 -0.1573356 0.4431179 0.3075758 -0.0058546 0.0038269 0.0518061 0.2149459 -0.0421372 0.0143902 -0.0110727 0.3037916 1.9996261 -0.0336493 -0.0255966 -0.055218 1.9444546 -0.0574659 0.0034391 -0.0151814 1.7352679 -0.7488805 0.1647212 0.2618958 0.1926185 -0.6934254 -0.1602794 0.3073451 -0.1538761 -0.8589703 -0.6854271 0.163378 -0.1461525 0.143996 -0.7658244 0.3322801 -0.1576329 0.3445421 -0.8493882 -1.1621481 0.0341697 -0.0959829 0.0260698 -0.5000398 0.0088913 -0.1442834 0.0059754 -0.4603651 78.2773951|-3.5222948|72.3239898|-2.6148719|-1.0657991|74.4111117 -0.000004981 -0.000010650 0.000003393 0.000004231 -0.000006720 0.000000125 0.000012474 -0.000003274 -0.000015146 -0.000001361 0.000003537 -0.000019554 -0.000029853 -0.000005707 0.000016102 0.000007033 0.000002377 -0.000004960 0.000018263 -0.000007937 -0.000009363 -0.000005065 0.000001335 -0.000001539 0.000016329 -0.000003487 -0.000001312 -0.000014357 -0.000010010 0.000004651 0.000008894 -0.000003110 0.000012903 -0.000001943 0.000020400 -0.000006951 -0.000001687 0.000014303 0.000003079 0.000011305 0.000006700 -0.000014588 0.000001256 -0.000020273 -0.000005609 -0.000011173 0.000013687 0.000027594 0.000013539 -0.000001126 -0.000009653 0.000000917 -0.000005957 -0.000014166 -0.000019632 0.000013635 0.000016122 -0.000003755 -0.000028015 0.000018117 0.000005877 0.000003933 -0.000001310 -0.000030910 0.000052712 0.000042871 0.000011277 -0.000021168 -0.000033330 0.000006367 -0.000009293 0.000000692 0.000006952 0.000004107 -0.000008168 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9021,2.2535,-.1975;1.5182,1.6016,.3076;.869,1.8868,-1.1538;2.6291,-.083,.0901;.6209,-1.2551,2.1851;.6765,-1.5955,3.0834;-1.4199,1.7548,.5783;-.0614,2.1249,.1679;-.2883,-.9065,2.0662;-2.0864,2.414,.7878;2.3786,.4642,.8589;1.8575,-.1244,1.4415;.3765,-2.3595,-.451;.496,-2.2938,.5111;-.4027,-1.8074,-.6281;.7087,1.0338,-2.4419;1.3559,.3053,-2.3514;-.1545,.6197,-2.2844;2.3768,-1.02,-1.5403;1.6745,-1.6427,-1.2027;3.0291,-1.5464,-2.0127;-2.0152,.4448,.2923;-1.3068,-.1204,-.8308;-1.7796,-.4422,1.3922;-3.3625,.547,.034; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9021,2.2535,-.1975;1.5182,1.6016,.3076;.869,1.8868,-1.1538;2.6291,-.083,.0901;.6209,-1.2551,2.1851;.6765,-1.5955,3.0834;-1.4199,1.7548,.5783;-.0614,2.1249,.1679;-.2883,-.9065,2.0662;-2.0864,2.414,.7878;2.3786,.4642,.8589;1.8575,-.1244,1.4415;.3765,-2.3595,-.451;.496,-2.2938,.5111;-.4027,-1.8074,-.6281;.7087,1.0338,-2.4419;1.3559,.3053,-2.3514;-.1545,.6197,-2.2844;2.3768,-1.02,-1.5403;1.6745,-1.6427,-1.2027;3.0291,-1.5464,-2.0127;-2.0152,.4448,.2923;-1.3068,-.1204,-.8308;-1.7796,-.4422,1.3922;-3.3625,.547,.034; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #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 7H2O-BF3/ CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 827.0543738523 25 25 25 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) -0.0275177539 0.000000 1.029367 0.000000 1.024691 1.624317 0.000000 2.919685 2.029678 2.919839 0.000000 4.250376 3.534263 4.591418 3.129835 0.000000 5.062531 4.316804 5.487871 3.880717 0.962216 0.000000 2.498459 2.954548 2.873442 4.473336 3.975677 4.679181 0.000000 1.038407 1.669847 1.633756 3.481369 3.994871 4.783906 1.466671 0.000000 4.065354 3.556282 4.417085 3.618648 0.980897 1.562048 3.252278 3.583993 0.000000 3.150830 3.726095 3.575218 5.381298 4.769078 5.383246 0.960575 2.137438 3.986705 0.000000 2.549017 1.529042 2.890241 0.976377 2.793568 3.476676 4.021554 3.031304 3.232409 4.872662 0.000000 3.041924 2.092847 3.428914 1.556722 1.833217 2.500922 3.875317 3.219251 2.367803 4.735545 0.978409 0.000000 4.649733 4.191610 4.332177 3.247962 2.868513 3.628417 4.605867 4.548087 2.981525 5.512470 3.700949 3.281833 0.000000 4.619980 4.032426 4.515319 3.100789 1.974008 2.671479 4.479481 4.466903 2.226623 5.376650 3.357262 2.724979 0.971691 0.000000 4.286973 4.023276 3.942131 3.561066 3.044184 3.871046 3.895997 4.026544 2.843277 4.760210 3.886715 3.496328 0.971355 1.530397 0.000000 2.561691 2.921896 1.553240 3.368423 5.162935 6.119057 3.764611 2.931666 5.008227 4.488722 3.742750 4.212110 3.948274 4.454015 3.549261 0.000000 2.939421 2.962561 2.042619 2.780735 4.853320 5.797506 4.288230 3.415599 4.866961 5.113755 3.372945 3.849924 3.416464 3.960885 3.244360 0.978646 0.000000 2.853175 3.237379 1.982771 3.725690 4.908429 5.866076 3.329324 2.878906 4.612545 4.048459 4.039931 4.299333 3.538295 4.089806 2.948834 0.970275 1.544279 0.000000 3.833156 3.320329 3.297292 1.897229 4.125171 4.959879 5.157779 4.330470 4.485820 6.093650 2.821102 3.156346 2.642385 3.060780 3.029510 2.795270 1.859178 3.106464 0.000000 4.097179 3.582025 3.620570 2.239403 3.568922 4.400935 4.928479 4.368824 3.883305 5.879048 3.030590 3.054519 1.662406 2.179403 2.161498 3.103575 2.283831 3.103894 0.997521 0.000000 4.717857 4.192484 4.146168 2.592919 4.848309 5.613136 6.115946 5.271133 5.296443 7.049556 3.565374 3.914877 3.183743 3.653071 3.709782 3.496556 2.518561 3.860235 0.962192 1.581256 0.000000 3.467260 3.718015 3.534025 4.678619 3.663512 4.381584 1.467036 2.579906 2.820527 2.031859 4.430201 4.079550 3.759937 3.722044 2.918813 3.904173 4.286373 3.183104 4.979348 4.495166 5.892625 0.000000 3.303867 3.498875 2.977832 4.042421 3.754877 4.629268 2.348272 2.755002 3.169891 3.106560 4.096193 3.895675 2.826964 3.126386 1.924662 2.826722 3.095766 1.997164 3.857725 3.368102 4.714953 1.443088 0.000000 4.121346 4.028579 4.349905 4.611038 2.655538 3.197302 2.370371 3.322896 1.701203 2.935565 4.289108 3.651342 3.423787 3.063140 2.800203 4.803208 4.940120 4.157655 5.119500 4.483900 5.994701 1.432511 2.295359 0.000000 4.599161 5.000829 4.594724 6.024899 4.872556 5.495662 2.351281 3.661324 3.961504 2.383795 5.800586 5.447949 4.760580 4.815081 3.839450 4.789744 5.292604 3.958688 6.154125 5.629841 7.030177 1.375596 2.327840 2.308383 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5044,-1.755,1.5542;-1.0991,-.9308,1.7176;-.797,-2.105,.6367;-2.5702,.2003,.8953;-.4024,2.456,.9863;-.3009,3.302,1.4334;1.7708,-.873,1.0178;.4679,-1.4197,1.4111;.5001,2.1137,.8118;2.5964,-1.2344,1.3503;-2.0186,.2907,1.6958;-1.5086,1.1163,1.5714;-1.0851,1.5617,-1.6523;-.9384,2.1429,-.8875;-.2752,1.0276,-1.6989;-1.1607,-2.3055,-.86;-1.907,-1.6952,-1.0283;-.3983,-1.8907,-1.2937;-2.9528,-.1613,-.9275;-2.3418,.5294,-1.308;-3.8028,-.0726,-1.3696;1.9716,-.072,-.1947;.8947,-.3804,-1.1045;1.8351,1.3192,.1185;3.1972,-.3203,-.7677; 0.8372228 0.5594676 0.4959300 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= 326 RedAO= T EigKep= 1.69D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.035826982428 -860.035826982 1 8.574063217600e+02 -3.694036078872e+03 1.149567074031e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT50.800S Mon Apr 24 21:54:30 2023 -24.65407 -24.64772 -24.63317 -19.19232 -19.16719 -19.16009 -19.15305 -19.15071 -19.14257 -19.14116 -6.86158 -1.20138 -1.16030 -1.15465 -1.10092 -1.05846 -1.05218 -1.04248 -1.03683 -1.02766 -1.02426 -0.60075 -0.59307 -0.58849 -0.58192 -0.57786 -0.56185 -0.56113 -0.55044 -0.52848 -0.50890 -0.50107 -0.46516 -0.45912 -0.44440 -0.43403 -0.42724 -0.42382 -0.41604 -0.41356 -0.39803 -0.39377 -0.39224 -0.37135 -0.36535 -0.36179 -0.35832 -0.34972 -0.34881 -0.33926 -0.33674 -0.02253 0.00542 0.00788 0.03385 0.04309 0.06523 0.06990 0.07065 0.09276 0.09628 0.10549 0.11520 0.12063 0.12745 0.13715 0.14426 0.15047 0.15152 0.15720 0.16181 0.18206 0.18428 0.18939 0.19942 0.20552 0.21007 0.21100 0.21425 0.21984 0.22348 0.23168 0.23337 0.23884 0.24436 0.24726 0.25495 0.26462 0.26742 0.27450 0.28415 0.29192 0.30579 0.31176 0.31757 0.31982 0.32751 0.33127 0.34567 0.35216 0.36291 0.37484 0.38763 0.39410 0.41509 0.42084 0.42613 0.44768 0.45638 0.47537 0.47986 0.49239 0.49789 0.50830 0.51790 0.52957 0.54039 0.54770 0.55071 0.55341 0.56853 0.57303 0.58665 0.61009 0.61920 0.62406 0.64129 0.64276 0.66353 0.69193 0.76321 0.91730 0.92082 0.92699 0.93201 0.93700 0.95146 0.96626 0.97362 0.97666 0.99600 0.99982 1.00505 1.01737 1.02647 1.03222 1.03548 1.05736 1.06873 1.07724 1.08365 1.10385 1.14776 1.18607 1.20285 1.23639 1.25972 1.26772 1.28282 1.28621 1.30118 1.31315 1.32596 1.34015 1.35670 1.36415 1.36720 1.37839 1.38458 1.39358 1.40360 1.42526 1.43253 1.43626 1.44644 1.46278 1.47095 1.48614 1.49091 1.50110 1.51162 1.51715 1.52464 1.55264 1.57160 1.59134 1.60547 1.62530 1.63474 1.64068 1.67561 1.69584 1.70504 1.71219 1.75228 1.76117 1.78779 1.80413 1.81596 1.86871 1.98482 2.00991 2.01461 2.04414 2.05671 2.06647 2.08360 2.13820 2.15243 2.17484 2.18650 2.21867 2.24450 2.28050 2.29063 2.29872 2.34687 2.37461 2.38699 2.43471 2.45363 2.49089 2.49755 2.58119 2.60152 2.61753 2.64587 2.68178 2.70337 2.72234 2.76776 2.78956 2.82700 2.83969 2.90796 3.04006 3.04702 3.06984 3.09203 3.10610 3.11696 3.12297 3.13116 3.13574 3.14634 3.16185 3.16554 3.22175 3.26755 3.28307 3.29753 3.30197 3.31567 3.33173 3.34263 3.47664 3.53296 3.63316 3.64840 3.69456 3.70548 3.73705 3.79089 3.80309 3.80922 3.81602 3.83561 3.84209 3.85524 3.85946 3.87322 3.87929 3.88809 3.89471 3.90556 3.91922 3.92146 3.96186 3.98918 4.09025 4.22450 4.24076 4.36325 4.64353 4.66979 4.95785 4.96699 4.97455 4.98610 5.00616 5.01618 5.16538 5.28288 5.35137 5.39016 5.39429 5.43427 5.45409 5.54325 5.61641 5.62139 5.64052 5.64370 5.66135 5.69657 5.77649 6.32365 6.33999 6.36552 6.41449 6.42156 6.46958 6.52204 6.61621 6.66322 14.55113 49.87390 49.87971 49.89163 49.91234 49.91949 49.93384 49.94522 66.83532 66.84055 66.84754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.642663 0.458978 0.403771 0.330471 -0.690580 0.324621 -0.864663 0.529033 0.300067 0.317663 -0.622513 0.369522 -0.570711 0.312698 0.296691 -0.559145 0.356546 0.286519 -0.773750 0.400394 0.324530 1.007961 -0.517703 -0.432401 -0.345335 -0.00000 -3.4770 1.5427 1.8184 4.2162 -67.5678 -63.6628 -70.1775 -4.5142 11.8590 4.3005 -0.4318 3.4732 -3.0415 -4.5142 11.8590 4.3005 -62.1088 53.8469 -5.7218 11.9975 -8.9310 -5.3509 9.6023 2.3509 26.2413 -7.7422 -1279.3257 -766.0229 -617.8720 -20.5900 169.6968 -38.3859 68.1356 30.8871 36.6321 -376.8689 -320.9399 -234.3525 -22.7126 -10.9838 1.0815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.035827 RMSD=2.714e-09 Dipole=1.5296017,-0.3162721,0.5584517 Quadrupole=-6.1070293,1.1101784,4.996851,-8.0834384,-2.8338643,0.2114982 PG=C01 [X(B1F3H14O7)] 0 0.9020959563 2.253453065 -0.1975144798 0 1.5182100847 1.6016319447 0.3075877024 0 0.8690130978 1.8868011982 -1.1537905779 0 2.629130312 -0.0830432241 0.0900591679 0 0.6208880219 -1.255081303 2.1850910174 0 0.6765312202 -1.59546104 3.0833700992 0 -1.419925478 1.7547660556 0.5782593725 0 -0.0613577406 2.1249295993 0.1678994062 0 -0.2882628395 -0.906544311 2.0662367435 0 -2.0863998598 2.4140149409 0.7877980691 0 2.3785587983 0.4641610934 0.858884931 0 1.8575249677 -0.1244031916 1.4414654158 0 0.3765398427 -2.3595249483 -0.4509787352 0 0.495974874 -2.2937598013 0.5110989886 0 -0.4027230281 -1.8073533202 -0.6281400976 0 0.7087067098 1.0338085927 -2.4419136061 0 1.3559252024 0.3053448831 -2.3513733268 0 -0.1545280721 0.6197406755 -2.2844111263 0 2.3768328603 -1.0199561598 -1.5402832483 0 1.6745081709 -1.6426910998 -1.2026586852 0 3.0290787179 -1.5464221594 -2.0127468257 0 -2.015217872 0.4447885718 0.2922873011 0 -1.3068366688 -0.1203907945 -0.8307757936 0 -1.7796246153 -0.4422315178 1.3921864343 0 -3.3624771128 0.5469646746 0.0339893724 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9021,2.2535,-.1975;1.5182,1.6016,.3076;.869,1.8868,-1.1538;2.6291,-.083,.0901;.6209,-1.2551,2.1851;.6765,-1.5955,3.0834;-1.4199,1.7548,.5783;-.0614,2.1249,.1679;-.2883,-.9065,2.0662;-2.0864,2.414,.7878;2.3786,.4642,.8589;1.8575,-.1244,1.4415;.3765,-2.3595,-.451;.496,-2.2938,.5111;-.4027,-1.8074,-.6281;.7087,1.0338,-2.4419;1.3559,.3053,-2.3514;-.1545,.6197,-2.2844;2.3768,-1.02,-1.5403;1.6745,-1.6427,-1.2027;3.0291,-1.5464,-2.0127;-2.0152,.4448,.2923;-1.3068,-.1204,-.8308;-1.7796,-.4422,1.3922;-3.3625,.547,.034; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 827.0543738523 25 25 25 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) -0.0275177539 0.000000 1.029367 0.000000 1.024691 1.624317 0.000000 2.919685 2.029678 2.919839 0.000000 4.250376 3.534263 4.591418 3.129835 0.000000 5.062531 4.316804 5.487871 3.880717 0.962216 0.000000 2.498459 2.954548 2.873442 4.473336 3.975677 4.679181 0.000000 1.038407 1.669847 1.633756 3.481369 3.994871 4.783906 1.466671 0.000000 4.065354 3.556282 4.417085 3.618648 0.980897 1.562048 3.252278 3.583993 0.000000 3.150830 3.726095 3.575218 5.381298 4.769078 5.383246 0.960575 2.137438 3.986705 0.000000 2.549017 1.529042 2.890241 0.976377 2.793568 3.476676 4.021554 3.031304 3.232409 4.872662 0.000000 3.041924 2.092847 3.428914 1.556722 1.833217 2.500922 3.875317 3.219251 2.367803 4.735545 0.978409 0.000000 4.649733 4.191610 4.332177 3.247962 2.868513 3.628417 4.605867 4.548087 2.981525 5.512470 3.700949 3.281833 0.000000 4.619980 4.032426 4.515319 3.100789 1.974008 2.671479 4.479481 4.466903 2.226623 5.376650 3.357262 2.724979 0.971691 0.000000 4.286973 4.023276 3.942131 3.561066 3.044184 3.871046 3.895997 4.026544 2.843277 4.760210 3.886715 3.496328 0.971355 1.530397 0.000000 2.561691 2.921896 1.553240 3.368423 5.162935 6.119057 3.764611 2.931666 5.008227 4.488722 3.742750 4.212110 3.948274 4.454015 3.549261 0.000000 2.939421 2.962561 2.042619 2.780735 4.853320 5.797506 4.288230 3.415599 4.866961 5.113755 3.372945 3.849924 3.416464 3.960885 3.244360 0.978646 0.000000 2.853175 3.237379 1.982771 3.725690 4.908429 5.866076 3.329324 2.878906 4.612545 4.048459 4.039931 4.299333 3.538295 4.089806 2.948834 0.970275 1.544279 0.000000 3.833156 3.320329 3.297292 1.897229 4.125171 4.959879 5.157779 4.330470 4.485820 6.093650 2.821102 3.156346 2.642385 3.060780 3.029510 2.795270 1.859178 3.106464 0.000000 4.097179 3.582025 3.620570 2.239403 3.568922 4.400935 4.928479 4.368824 3.883305 5.879048 3.030590 3.054519 1.662406 2.179403 2.161498 3.103575 2.283831 3.103894 0.997521 0.000000 4.717857 4.192484 4.146168 2.592919 4.848309 5.613136 6.115946 5.271133 5.296443 7.049556 3.565374 3.914877 3.183743 3.653071 3.709782 3.496556 2.518561 3.860235 0.962192 1.581256 0.000000 3.467260 3.718015 3.534025 4.678619 3.663512 4.381584 1.467036 2.579906 2.820527 2.031859 4.430201 4.079550 3.759937 3.722044 2.918813 3.904173 4.286373 3.183104 4.979348 4.495166 5.892625 0.000000 3.303867 3.498875 2.977832 4.042421 3.754877 4.629268 2.348272 2.755002 3.169891 3.106560 4.096193 3.895675 2.826964 3.126386 1.924662 2.826722 3.095766 1.997164 3.857725 3.368102 4.714953 1.443088 0.000000 4.121346 4.028579 4.349905 4.611038 2.655538 3.197302 2.370371 3.322896 1.701203 2.935565 4.289108 3.651342 3.423787 3.063140 2.800203 4.803208 4.940120 4.157655 5.119500 4.483900 5.994701 1.432511 2.295359 0.000000 4.599161 5.000829 4.594724 6.024899 4.872556 5.495662 2.351281 3.661324 3.961504 2.383795 5.800586 5.447949 4.760580 4.815081 3.839450 4.789744 5.292604 3.958688 6.154125 5.629841 7.030177 1.375596 2.327840 2.308383 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5044,-1.755,1.5542;-1.0991,-.9308,1.7176;-.797,-2.105,.6367;-2.5702,.2003,.8953;-.4024,2.456,.9863;-.3009,3.302,1.4334;1.7708,-.873,1.0178;.4679,-1.4197,1.4111;.5001,2.1137,.8118;2.5964,-1.2344,1.3503;-2.0186,.2907,1.6958;-1.5086,1.1163,1.5714;-1.0851,1.5617,-1.6523;-.9384,2.1429,-.8875;-.2752,1.0276,-1.6989;-1.1607,-2.3055,-.86;-1.907,-1.6952,-1.0283;-.3983,-1.8907,-1.2937;-2.9528,-.1613,-.9275;-2.3418,.5294,-1.308;-3.8028,-.0726,-1.3696;1.9716,-.072,-.1947;.8947,-.3804,-1.1045;1.8351,1.3192,.1185;3.1972,-.3203,-.7677; 0.8372228 0.5594676 0.4959300 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= 326 RedAO= T EigKep= 1.69D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.035826982427 -860.035826982 1 8.574063217600e+02 -3.694036078872e+03 1.149567074031e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7129 160.75 0.0102 0.000 51 52 0.66652 51 53 -0.19112 -859.752382310 2 Singlet-A 7.7698 159.57 0.0443 0.000 50 52 0.68759 3 Singlet-A 8.0555 153.91 0.0314 0.000 48 52 0.60527 49 52 0.33387 4 Singlet-A 8.1014 153.04 0.0425 0.000 48 52 -0.31623 49 52 0.58985 49 54 -0.14294 5 Singlet-A 8.1708 151.74 0.0348 0.000 45 52 -0.12083 46 52 -0.29443 46 54 -0.14260 47 52 0.55280 47 53 0.17959 48 52 -0.10332 6 Singlet-A 8.2203 150.83 0.0454 0.000 45 52 0.18107 46 52 0.52245 46 54 0.13920 47 52 0.30360 47 53 0.14502 47 54 -0.12968 7 Singlet-A 8.3716 148.10 0.0091 0.000 46 52 -0.10208 50 53 -0.13332 51 52 0.21784 51 53 0.54772 51 54 0.28414 8 Singlet-A 8.5551 144.92 0.0132 0.000 45 52 0.60809 45 53 -0.13783 46 52 -0.25666 50 53 -0.10553 9 Singlet-A 8.6265 143.72 0.0273 0.000 45 52 -0.15407 50 53 -0.41814 50 54 0.46333 51 53 -0.15600 51 54 0.21804 10 Singlet-A 8.7225 142.14 0.0016 0.000 44 52 0.63283 50 53 -0.16011 51 54 -0.17844 11 Singlet-A 8.7517 141.67 0.0014 0.000 44 52 0.17981 50 53 0.12532 50 54 -0.23775 51 53 -0.26819 51 54 0.55302 12 Singlet-A 8.8162 140.63 0.0053 0.000 44 52 0.17181 50 53 0.46865 50 54 0.44409 51 53 0.13862 13 Singlet-A 8.9191 139.01 0.0068 0.000 47 52 0.14520 47 53 -0.14454 48 53 0.45304 48 54 -0.39777 49 53 0.18792 49 54 -0.16645 14 Singlet-A 8.9381 138.71 0.0036 0.000 48 53 -0.18146 49 52 -0.10126 49 53 0.62059 49 54 -0.18271 15 Singlet-A 9.0043 137.69 0.0073 0.000 47 52 -0.22427 47 53 0.44038 47 54 -0.32313 47 55 0.12638 47 56 0.10742 48 54 -0.22650 49 54 -0.16696 16 Singlet-A 9.0296 137.31 0.0104 0.000 48 53 0.12033 49 52 0.11546 49 53 0.21789 49 54 0.60053 17 Singlet-A 9.0578 136.88 0.0096 0.000 46 54 -0.10779 47 53 0.11181 48 53 0.45868 48 54 0.46987 18 Singlet-A 9.1314 135.78 0.0160 0.000 41 52 -0.14275 42 52 0.10552 43 52 0.10418 45 52 -0.10156 45 53 -0.10862 45 54 0.18043 46 52 -0.16344 46 53 -0.14221 46 54 0.52145 48 54 0.17772 19 Singlet-A 9.2176 134.51 0.0167 0.000 45 52 0.15861 45 53 0.45228 45 54 0.27582 46 53 -0.39780 46 54 -0.10122 20 Singlet-A 9.2513 134.02 0.0168 0.000 41 52 -0.11995 42 52 0.34494 43 52 0.41553 46 54 -0.18078 50 55 0.25247 51 55 0.22473 PT3653.900S Mon Apr 24 22:02:08 2023 -24.65407 -24.64772 -24.63317 -19.19232 -19.16719 -19.16009 -19.15305 -19.15071 -19.14257 -19.14116 -6.86158 -1.20138 -1.16030 -1.15465 -1.10092 -1.05846 -1.05218 -1.04248 -1.03683 -1.02766 -1.02426 -0.60075 -0.59307 -0.58849 -0.58192 -0.57786 -0.56185 -0.56113 -0.55044 -0.52848 -0.50890 -0.50107 -0.46516 -0.45912 -0.44440 -0.43403 -0.42724 -0.42382 -0.41604 -0.41356 -0.39803 -0.39377 -0.39224 -0.37135 -0.36535 -0.36179 -0.35832 -0.34972 -0.34881 -0.33926 -0.33674 -0.02253 0.00542 0.00788 0.03385 0.04309 0.06523 0.06990 0.07065 0.09276 0.09628 0.10549 0.11520 0.12063 0.12745 0.13715 0.14426 0.15047 0.15152 0.15720 0.16181 0.18206 0.18428 0.18939 0.19942 0.20552 0.21007 0.21100 0.21425 0.21984 0.22348 0.23168 0.23337 0.23884 0.24436 0.24726 0.25495 0.26462 0.26742 0.27450 0.28415 0.29192 0.30579 0.31176 0.31757 0.31982 0.32751 0.33127 0.34567 0.35216 0.36291 0.37484 0.38763 0.39410 0.41509 0.42084 0.42613 0.44768 0.45638 0.47537 0.47986 0.49239 0.49789 0.50830 0.51790 0.52957 0.54039 0.54770 0.55071 0.55341 0.56853 0.57303 0.58665 0.61009 0.61920 0.62406 0.64129 0.64276 0.66353 0.69193 0.76321 0.91730 0.92082 0.92699 0.93201 0.93700 0.95146 0.96626 0.97362 0.97666 0.99600 0.99982 1.00505 1.01737 1.02647 1.03222 1.03548 1.05736 1.06873 1.07724 1.08365 1.10385 1.14776 1.18607 1.20285 1.23639 1.25972 1.26772 1.28282 1.28621 1.30118 1.31315 1.32596 1.34015 1.35670 1.36415 1.36720 1.37839 1.38458 1.39358 1.40360 1.42526 1.43253 1.43626 1.44644 1.46278 1.47095 1.48614 1.49091 1.50110 1.51162 1.51715 1.52464 1.55264 1.57160 1.59134 1.60547 1.62530 1.63474 1.64068 1.67561 1.69584 1.70504 1.71219 1.75228 1.76117 1.78779 1.80413 1.81596 1.86871 1.98482 2.00991 2.01461 2.04414 2.05671 2.06647 2.08360 2.13820 2.15243 2.17484 2.18650 2.21867 2.24450 2.28050 2.29063 2.29872 2.34687 2.37461 2.38699 2.43471 2.45363 2.49089 2.49755 2.58119 2.60152 2.61753 2.64587 2.68178 2.70337 2.72234 2.76776 2.78956 2.82700 2.83969 2.90796 3.04006 3.04702 3.06984 3.09203 3.10610 3.11696 3.12297 3.13116 3.13574 3.14634 3.16185 3.16554 3.22175 3.26755 3.28307 3.29753 3.30197 3.31567 3.33173 3.34263 3.47664 3.53296 3.63316 3.64840 3.69456 3.70548 3.73705 3.79089 3.80309 3.80922 3.81602 3.83561 3.84209 3.85524 3.85946 3.87322 3.87929 3.88809 3.89471 3.90556 3.91922 3.92146 3.96186 3.98918 4.09025 4.22450 4.24076 4.36325 4.64353 4.66979 4.95785 4.96699 4.97455 4.98610 5.00616 5.01618 5.16538 5.28288 5.35137 5.39016 5.39429 5.43427 5.45409 5.54325 5.61641 5.62139 5.64052 5.64370 5.66135 5.69657 5.77649 6.32365 6.33999 6.36552 6.41449 6.42156 6.46958 6.52204 6.61621 6.66322 14.55113 49.87390 49.87971 49.89163 49.91234 49.91949 49.93384 49.94522 66.83532 66.84055 66.84754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.642663 0.458978 0.403771 0.330471 -0.690580 0.324621 -0.864663 0.529033 0.300067 0.317663 -0.622513 0.369522 -0.570711 0.312698 0.296691 -0.559145 0.356546 0.286519 -0.773750 0.400394 0.324530 1.007961 -0.517703 -0.432401 -0.345335 -0.00000 -3.4770 1.5427 1.8184 4.2162 -67.5678 -63.6628 -70.1775 -4.5142 11.8590 4.3005 -0.4318 3.4732 -3.0415 -4.5142 11.8590 4.3005 -62.1088 53.8469 -5.7218 11.9975 -8.9310 -5.3509 9.6023 2.3509 26.2413 -7.7422 -1279.3257 -766.0229 -617.8720 -20.5900 169.6968 -38.3859 68.1356 30.8871 36.6321 -376.8689 -320.9399 -234.3525 -22.7126 -10.9838 1.0815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.035827 RMSD=2.714e-09 PG=C01 [X(B1F3H14O7)] 0 0.9020959563 2.253453065 -0.1975144798 0 1.5182100847 1.6016319447 0.3075877024 0 0.8690130978 1.8868011982 -1.1537905779 0 2.629130312 -0.0830432241 0.0900591679 0 0.6208880219 -1.255081303 2.1850910174 0 0.6765312202 -1.59546104 3.0833700992 0 -1.419925478 1.7547660556 0.5782593725 0 -0.0613577406 2.1249295993 0.1678994062 0 -0.2882628395 -0.906544311 2.0662367435 0 -2.0863998598 2.4140149409 0.7877980691 0 2.3785587983 0.4641610934 0.858884931 0 1.8575249677 -0.1244031916 1.4414654158 0 0.3765398427 -2.3595249483 -0.4509787352 0 0.495974874 -2.2937598013 0.5110989886 0 -0.4027230281 -1.8073533202 -0.6281400976 0 0.7087067098 1.0338085927 -2.4419136061 0 1.3559252024 0.3053448831 -2.3513733268 0 -0.1545280721 0.6197406755 -2.2844111263 0 2.3768328603 -1.0199561598 -1.5402832483 0 1.6745081709 -1.6426910998 -1.2026586852 0 3.0290787179 -1.5464221594 -2.0127468257 0 -2.015217872 0.4447885718 0.2922873011 0 -1.3068366688 -0.1203907945 -0.8307757936 0 -1.7796246153 -0.4422315178 1.3921864343 0 -3.3624771128 0.5469646746 0.0339893724 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9021,2.2535,-.1975;1.5182,1.6016,.3076;.869,1.8868,-1.1538;2.6291,-.083,.0901;.6209,-1.2551,2.1851;.6765,-1.5955,3.0834;-1.4199,1.7548,.5783;-.0614,2.1249,.1679;-.2883,-.9065,2.0662;-2.0864,2.414,.7878;2.3786,.4642,.8589;1.8575,-.1244,1.4415;.3765,-2.3595,-.451;.496,-2.2938,.5111;-.4027,-1.8074,-.6281;.7087,1.0338,-2.4419;1.3559,.3053,-2.3514;-.1545,.6197,-2.2844;2.3768,-1.02,-1.5403;1.6745,-1.6427,-1.2027;3.0291,-1.5464,-2.0127;-2.0152,.4448,.2923;-1.3068,-.1204,-.8308;-1.7796,-.4422,1.3922;-3.3625,.547,.034; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #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 7H2O-BF3/ CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 827.0543738523 25 25 25 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) -0.0275177539 0.000000 1.029367 0.000000 1.024691 1.624317 0.000000 2.919685 2.029678 2.919839 0.000000 4.250376 3.534263 4.591418 3.129835 0.000000 5.062531 4.316804 5.487871 3.880717 0.962216 0.000000 2.498459 2.954548 2.873442 4.473336 3.975677 4.679181 0.000000 1.038407 1.669847 1.633756 3.481369 3.994871 4.783906 1.466671 0.000000 4.065354 3.556282 4.417085 3.618648 0.980897 1.562048 3.252278 3.583993 0.000000 3.150830 3.726095 3.575218 5.381298 4.769078 5.383246 0.960575 2.137438 3.986705 0.000000 2.549017 1.529042 2.890241 0.976377 2.793568 3.476676 4.021554 3.031304 3.232409 4.872662 0.000000 3.041924 2.092847 3.428914 1.556722 1.833217 2.500922 3.875317 3.219251 2.367803 4.735545 0.978409 0.000000 4.649733 4.191610 4.332177 3.247962 2.868513 3.628417 4.605867 4.548087 2.981525 5.512470 3.700949 3.281833 0.000000 4.619980 4.032426 4.515319 3.100789 1.974008 2.671479 4.479481 4.466903 2.226623 5.376650 3.357262 2.724979 0.971691 0.000000 4.286973 4.023276 3.942131 3.561066 3.044184 3.871046 3.895997 4.026544 2.843277 4.760210 3.886715 3.496328 0.971355 1.530397 0.000000 2.561691 2.921896 1.553240 3.368423 5.162935 6.119057 3.764611 2.931666 5.008227 4.488722 3.742750 4.212110 3.948274 4.454015 3.549261 0.000000 2.939421 2.962561 2.042619 2.780735 4.853320 5.797506 4.288230 3.415599 4.866961 5.113755 3.372945 3.849924 3.416464 3.960885 3.244360 0.978646 0.000000 2.853175 3.237379 1.982771 3.725690 4.908429 5.866076 3.329324 2.878906 4.612545 4.048459 4.039931 4.299333 3.538295 4.089806 2.948834 0.970275 1.544279 0.000000 3.833156 3.320329 3.297292 1.897229 4.125171 4.959879 5.157779 4.330470 4.485820 6.093650 2.821102 3.156346 2.642385 3.060780 3.029510 2.795270 1.859178 3.106464 0.000000 4.097179 3.582025 3.620570 2.239403 3.568922 4.400935 4.928479 4.368824 3.883305 5.879048 3.030590 3.054519 1.662406 2.179403 2.161498 3.103575 2.283831 3.103894 0.997521 0.000000 4.717857 4.192484 4.146168 2.592919 4.848309 5.613136 6.115946 5.271133 5.296443 7.049556 3.565374 3.914877 3.183743 3.653071 3.709782 3.496556 2.518561 3.860235 0.962192 1.581256 0.000000 3.467260 3.718015 3.534025 4.678619 3.663512 4.381584 1.467036 2.579906 2.820527 2.031859 4.430201 4.079550 3.759937 3.722044 2.918813 3.904173 4.286373 3.183104 4.979348 4.495166 5.892625 0.000000 3.303867 3.498875 2.977832 4.042421 3.754877 4.629268 2.348272 2.755002 3.169891 3.106560 4.096193 3.895675 2.826964 3.126386 1.924662 2.826722 3.095766 1.997164 3.857725 3.368102 4.714953 1.443088 0.000000 4.121346 4.028579 4.349905 4.611038 2.655538 3.197302 2.370371 3.322896 1.701203 2.935565 4.289108 3.651342 3.423787 3.063140 2.800203 4.803208 4.940120 4.157655 5.119500 4.483900 5.994701 1.432511 2.295359 0.000000 4.599161 5.000829 4.594724 6.024899 4.872556 5.495662 2.351281 3.661324 3.961504 2.383795 5.800586 5.447949 4.760580 4.815081 3.839450 4.789744 5.292604 3.958688 6.154125 5.629841 7.030177 1.375596 2.327840 2.308383 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5044,-1.755,1.5542;-1.0991,-.9308,1.7176;-.797,-2.105,.6367;-2.5702,.2003,.8953;-.4024,2.456,.9863;-.3009,3.302,1.4334;1.7708,-.873,1.0178;.4679,-1.4197,1.4111;.5001,2.1137,.8118;2.5964,-1.2344,1.3503;-2.0186,.2907,1.6958;-1.5086,1.1163,1.5714;-1.0851,1.5617,-1.6523;-.9384,2.1429,-.8875;-.2752,1.0276,-1.6989;-1.1607,-2.3055,-.86;-1.907,-1.6952,-1.0283;-.3983,-1.8907,-1.2937;-2.9528,-.1613,-.9275;-2.3418,.5294,-1.308;-3.8028,-.0726,-1.3696;1.9716,-.072,-.1947;.8947,-.3804,-1.1045;1.8351,1.3192,.1185;3.1972,-.3203,-.7677; 0.8372228 0.5594676 0.4959300 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= 555 RedAO= T EigKep= 4.30D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.041335754141 -860.079518611274 -0.038182857134 -860.079715606539 -0.000196995265 -860.079992389952 -0.000276783413 -860.080008023669 -0.000015633717 -860.080009323222 -0.000001299553 -860.080009419644 -0.000000096422 -860.080009433557 -0.000000013913 -860.080009433582 -0.000000000025 -860.080009433729 -0.000000000147 -860.080009434 10 8.572720775459e+02 -3.694272078621e+03 1.149893135543e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1611.100S Mon Apr 24 22:05:30 2023 -24.65030 -24.64467 -24.63056 -19.19061 -19.16429 -19.15788 -19.15222 -19.14973 -19.14082 -19.13764 -6.84980 -1.19626 -1.15590 -1.15031 -1.09810 -1.05502 -1.04906 -1.03995 -1.03415 -1.02435 -1.02020 -0.59772 -0.58835 -0.58588 -0.57773 -0.57464 -0.55933 -0.55866 -0.54722 -0.52415 -0.50457 -0.49694 -0.46328 -0.45716 -0.44269 -0.43219 -0.42508 -0.42252 -0.41465 -0.41137 -0.39646 -0.39155 -0.39005 -0.36944 -0.36312 -0.35960 -0.35664 -0.34928 -0.34850 -0.33807 -0.33478 -0.02162 0.00539 0.00751 0.03358 0.04247 0.06464 0.06887 0.06977 0.09158 0.09541 0.10472 0.11361 0.12040 0.12715 0.13519 0.14142 0.14858 0.15000 0.15499 0.15998 0.17637 0.18195 0.18463 0.19131 0.20183 0.20514 0.20858 0.21120 0.21454 0.22180 0.22650 0.22823 0.23355 0.24124 0.24395 0.25096 0.25571 0.26065 0.27166 0.27414 0.28172 0.29458 0.30060 0.30303 0.31088 0.31679 0.32198 0.32363 0.33430 0.34268 0.36273 0.37566 0.38427 0.38817 0.39523 0.40628 0.41632 0.41979 0.43468 0.44251 0.45434 0.47059 0.47223 0.48104 0.49423 0.49581 0.50290 0.50650 0.51291 0.51689 0.52548 0.54536 0.55364 0.55811 0.56889 0.57018 0.58659 0.59019 0.60432 0.61400 0.62048 0.63363 0.64387 0.64865 0.66259 0.66321 0.66897 0.68583 0.69662 0.70668 0.73147 0.73598 0.74794 0.76296 0.77692 0.79277 0.81056 0.81292 0.83200 0.84261 0.85381 0.86083 0.87019 0.87969 0.89004 0.90246 0.91403 0.91858 0.92797 0.92988 0.94161 0.94591 0.95253 0.95495 0.96214 0.97904 0.98864 0.99110 1.00388 1.00746 1.01413 1.02805 1.03890 1.04540 1.04816 1.06257 1.07478 1.07799 1.08856 1.09800 1.10200 1.11248 1.13068 1.13513 1.14091 1.14928 1.15253 1.17227 1.18982 1.19999 1.21210 1.21341 1.23337 1.24294 1.24797 1.26411 1.27466 1.28190 1.30214 1.31072 1.31421 1.31818 1.33068 1.33736 1.34286 1.34751 1.35730 1.36081 1.36730 1.37162 1.37537 1.38498 1.40259 1.40474 1.42352 1.42579 1.44262 1.45300 1.45744 1.46895 1.48708 1.49690 1.50467 1.50811 1.51662 1.53102 1.53538 1.55927 1.57881 1.59238 1.60422 1.60950 1.61956 1.63562 1.65270 1.66699 1.67124 1.68064 1.70723 1.72176 1.72595 1.74204 1.76743 1.79498 1.80310 1.81938 1.83813 1.85743 1.86986 1.89003 1.89481 1.92612 1.95620 1.96842 1.98127 2.02128 2.04047 2.06863 2.08519 2.09065 2.13479 2.13848 2.14792 2.18236 2.20527 2.23384 2.24142 2.26687 2.29923 2.32222 2.36189 2.43496 2.49634 2.58245 2.61257 2.63496 2.65993 2.69087 2.69505 2.72488 2.73823 2.73985 2.76822 2.77651 2.82178 2.85379 2.86185 2.87800 2.95441 2.97390 2.98688 3.01782 3.03970 3.04394 3.10984 3.14051 3.15897 3.17256 3.19606 3.22418 3.25035 3.25558 3.26214 3.28050 3.29914 3.33005 3.34278 3.35056 3.36876 3.38419 3.38965 3.40542 3.41428 3.41963 3.42533 3.44555 3.44731 3.45251 3.46442 3.47933 3.48653 3.49636 3.52389 3.53024 3.54796 3.55926 3.56572 3.59300 3.63537 3.68780 3.77214 3.80374 3.84432 3.87602 3.88273 3.90384 3.91233 4.01367 4.02748 4.03386 4.04071 4.07726 4.08689 4.11245 4.14814 4.15092 4.17930 4.19353 4.20460 4.21764 4.26104 4.28158 4.28997 4.30699 4.31523 4.33359 4.34997 4.36452 4.36777 4.61226 4.62042 4.62578 4.63113 4.66658 4.67282 4.68438 4.69629 4.69857 4.70799 4.72055 4.72415 4.75175 4.75950 4.78379 4.80170 4.81128 4.82554 4.84019 4.85022 4.86242 4.87995 4.90770 4.92948 4.94026 4.97134 4.98963 4.99787 5.01906 5.03847 5.06162 5.06282 5.07196 5.08634 5.10857 5.11476 5.13570 5.14718 5.15031 5.17014 5.19806 5.20844 5.22062 5.22683 5.23468 5.25910 5.27324 5.28498 5.28818 5.30707 5.31932 5.33436 5.34487 5.35420 5.36442 5.37058 5.39633 5.40305 5.41592 5.42678 5.43681 5.44740 5.45617 5.47489 5.49619 5.50671 5.52373 5.55641 5.56330 5.57158 5.57658 5.58732 5.58991 5.59917 5.60765 5.63051 5.67185 5.70631 5.73090 5.73839 5.74579 5.75150 5.75740 5.79684 5.81604 5.82531 5.89195 5.90405 5.92186 6.07215 6.41392 6.47616 6.49687 6.52834 6.53880 6.61093 6.65769 6.66328 6.66615 6.66881 6.68476 6.69963 6.72440 6.73510 6.74252 6.76653 6.79541 6.87421 6.88455 6.90415 6.93434 6.95028 6.96426 6.96846 6.98067 6.98625 6.99746 7.02804 7.03422 7.06667 7.07924 7.11247 7.12605 7.14118 7.18201 7.22544 7.34077 7.38412 7.39774 7.44192 7.47221 7.68463 8.01810 8.07430 14.33311 14.34009 14.36585 14.37046 14.38045 14.38756 14.38927 14.39686 14.40024 14.41276 14.41881 14.43133 14.43448 14.43839 14.44437 14.45534 14.46123 14.46957 14.48234 14.48987 14.55419 14.64595 14.65038 14.66532 14.67083 14.67714 14.67822 14.82636 14.86695 14.97372 15.01446 15.03479 15.04146 15.05280 15.07905 16.00377 19.35434 19.35795 19.37088 19.37934 19.39685 19.39798 19.42363 19.44366 19.45379 19.47732 19.53057 19.57621 19.58357 19.63941 19.67268 49.99731 50.00543 50.01338 50.04126 50.05238 50.06579 50.16655 66.98225 67.06362 67.09147 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.763750 0.528893 0.483962 0.317516 -0.644298 0.275670 -0.858743 0.605036 0.352411 0.227803 -0.662553 0.360100 -0.589092 0.292578 0.291052 -0.612610 0.347552 0.286397 -0.735505 0.456250 0.278015 1.064121 -0.393387 -0.500475 -0.406943 -0.00000 -3.5741 1.3710 1.8224 4.2396 -67.1134 -62.8950 -69.3480 -4.1439 11.2795 3.9937 -0.6613 3.5571 -2.8959 -4.1439 11.2795 3.9937 -61.6101 50.7569 -5.0540 10.7087 -8.7649 -4.9680 8.5680 2.2221 25.4051 -7.3982 -1275.8707 -758.2446 -611.6129 -17.1341 164.3254 -35.7334 66.5822 27.6826 33.4061 -374.5352 -318.4068 -231.9180 -22.4611 -10.4545 0.4932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0800094 RMSD=2.941e-09 Dipole=1.565992,-0.2726228,0.505558 Quadrupole=-5.9745365,1.1838813,4.7906552,-7.5532711,-2.7356967,0.1005442 PG=C01 [X(B1F3H14O7)] 0 0.9020959563 2.253453065 -0.1975144798 0 1.5182100847 1.6016319447 0.3075877024 0 0.8690130978 1.8868011982 -1.1537905779 0 2.629130312 -0.0830432241 0.0900591679 0 0.6208880219 -1.255081303 2.1850910174 0 0.6765312202 -1.59546104 3.0833700992 0 -1.419925478 1.7547660556 0.5782593725 0 -0.0613577406 2.1249295993 0.1678994062 0 -0.2882628395 -0.906544311 2.0662367435 0 -2.0863998598 2.4140149409 0.7877980691 0 2.3785587983 0.4641610934 0.858884931 0 1.8575249677 -0.1244031916 1.4414654158 0 0.3765398427 -2.3595249483 -0.4509787352 0 0.495974874 -2.2937598013 0.5110989886 0 -0.4027230281 -1.8073533202 -0.6281400976 0 0.7087067098 1.0338085927 -2.4419136061 0 1.3559252024 0.3053448831 -2.3513733268 0 -0.1545280721 0.6197406755 -2.2844111263 0 2.3768328603 -1.0199561598 -1.5402832483 0 1.6745081709 -1.6426910998 -1.2026586852 0 3.0290787179 -1.5464221594 -2.0127468257 0 -2.015217872 0.4447885718 0.2922873011 0 -1.3068366688 -0.1203907945 -0.8307757936 0 -1.7796246153 -0.4422315178 1.3921864343 0 -3.3624771128 0.5469646746 0.0339893724