Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF58 water EM64L-G16RevC.01 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8504,.2751,.0745;1.824,-.6238,1.1322;1.3183,1.5081,.4653;3.1546,.4495,-.3755;1.0243,-.2903,-1.0462;.5593,-1.2038,-.8644;.3284,.3405,-1.4912;-2.476,1.1745,.2448;-1.9043,-2.4538,1.8891;-1.791,1.1053,2.6067;-.6744,1.1588,-2.1751;-.3364,2.0608,-2.2048;-.153,-2.4658,-.6585;-.8682,-2.2892,.0083;-1.4957,1.2072,-1.6185;.4519,-3.0795,-.2265;-2.0602,-1.911,1.1098;-1.8668,-.9984,1.3968;-2.8581,1.2828,-.6476;-3.3385,.4629,-.8032;-1.5575,.761,1.7378;-.65,1.0453,1.5813; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4237502/Gau-6728.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4237502/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 6Agua-BF3 CONF58 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 6 7 8 8 9 10 11 11 13 13 14 15 17 18 19 21 2 3 4 5 6 7 13 11 19 21 17 21 12 15 14 16 17 19 18 21 20 22 1.3884 1.3986 1.3906 1.5028 1.041 1.0393 1.4637 1.4639 0.9767 1.8011 0.9624 0.9633 0.9637 0.9933 0.9937 0.9639 1.6664 1.6747 0.976 1.8186 0.9629 0.9638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 8 8 8 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 15 20 20 10 18 22 18 22 22 110.5297 110.2195 108.3068 109.6753 109.3207 108.7498 116.4518 117.3247 107.9589 107.2965 109.3816 105.1672 106.9413 107.8578 105.3121 106.9394 104.896 105.3541 101.9131 104.3818 105.8896 122.823 88.8505 106.1308 118.2724 105.6243 114.5188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 19 13 11 17 5 5 19 13 11 17 6 7 8 14 15 18 6 7 8 14 15 18 13 11 21 17 19 21 13 11 21 17 19 21 2 3 5 2 2 2 2 3 5 2 2 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 182.7221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.637 169.8378 178.5412 178.6782 181.0157 178.3672 180.3846 183.6898 177.4252 179.647 173.2579 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 9 14 14 14 15 15 15 20 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 8 10 22 8 10 22 10 18 22 10 18 22 1.6593 131.8032 -118.8335 11.3104 121.4447 -108.4115 34.7429 -79.6492 169.2288 54.8367 68.7143 -44.6187 -65.4001 -178.7331 28.0426 -80.7198 -86.5497 164.6878 -118.6995 -7.5597 -4.3424 106.7974 -163.2041 -36.792 90.5865 83.0614 -150.5265 -23.148 147.273 -89.5606 24.8898 -104.9189 18.2476 132.698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 673.1211000813 22 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= 292 RedAO= T EigKep= 1.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 84 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00027 0.00135 0.00225 0.00360 0.00404 0.00570 0.00670 0.00856 0.00900 0.01072 0.01170 0.01762 0.01853 0.01902 0.02006 0.02403 0.02466 0.02811 0.03071 0.03220 0.03552 0.04056 0.04332 0.04875 0.05821 0.06186 0.06530 0.06857 0.07696 0.08151 0.08705 0.09148 0.09835 0.09953 0.10634 0.11548 0.12257 0.12503 0.13249 0.20941 0.22461 0.26206 0.28469 0.32827 0.37321 0.40736 0.44899 0.46086 0.48167 0.48725 0.50581 0.51346 0.54679 0.54697 0.54987 0.55462 0.56525 0.57484 0.62753 -4.82977430e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.63832 2.68737 2.64026 2.82349 1.94458 1.94264 2.86122 2.87157 1.85521 3.37821 1.82416 1.82506 1.82551 1.87203 1.87221 1.82561 3.25101 3.25460 1.85560 3.35946 1.82449 1.84016 1.91686 1.94962 1.88227 1.90073 1.92201 1.89221 2.02531 2.02358 1.92018 1.91570 1.86924 1.84538 1.93437 1.90119 1.84563 1.91959 1.83800 1.78413 1.79128 1.83567 1.92781 2.07689 1.68080 1.85448 2.09261 1.84997 1.89199 3.17153 3.17205 3.02044 3.14250 3.06859 3.05484 3.20275 3.16506 3.11164 3.05197 3.17000 2.98408 0.68143 2.97493 -1.41005 0.88346 2.79521 -1.19447 0.48195 -1.51977 2.82678 0.82505 1.09614 -0.93997 -1.27109 2.97598 0.45896 -1.47723 -1.57289 2.77411 -1.94578 0.00058 0.12198 2.06834 -2.95220 -0.70327 1.44172 1.33707 -2.69719 -0.55221 2.27818 -1.72397 0.21006 -2.01035 0.27069 2.20471 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00005 0.00005 -0.00001 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00004 -0.00005 -0.00001 0.00014 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00006 -0.00005 -0.00001 0.00007 -0.00009 0.00000 -0.00002 -0.00001 -0.00012 0.00001 0.00001 0.00006 -0.00008 -0.00004 -0.00010 0.00011 -0.00000 0.00010 0.00003 -0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00007 -0.00002 0.00001 0.00004 -0.00000 -0.00005 0.00013 0.00007 0.00014 0.00009 0.00013 0.00008 -0.00019 -0.00013 -0.00023 -0.00017 -0.00000 -0.00000 0.00001 0.00001 0.00008 0.00005 0.00017 0.00015 0.00004 -0.00003 -0.00002 -0.00010 -0.00011 -0.00019 -0.00000 -0.00002 -0.00010 0.00008 -0.00023 -0.00018 -0.00010 -0.00016 -0.00011 -0.00003 -0.00001 0.00004 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00019 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00007 -0.00001 0.00011 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00004 -0.00000 0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00013 -0.00000 0.00005 0.00002 -0.00003 0.00005 0.00004 -0.00009 -0.00002 0.00014 0.00002 -0.00013 0.00004 0.00002 -0.00013 0.00007 0.00006 -0.00006 -0.00004 0.00003 0.00010 0.00004 -0.00014 0.00003 0.00010 0.00005 0.00011 0.00007 0.00012 0.00007 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00004 0.00005 0.00005 0.00003 0.00007 0.00005 -0.00010 -0.00002 -0.00010 -0.00001 0.00026 0.00034 0.00032 0.00010 0.00018 0.00017 -0.00003 0.00011 -0.00008 -0.00001 0.00012 -0.00006 -0.00002 0.00004 -0.00004 -0.00002 -0.00000 -0.00002 0.00003 0.00006 -0.00003 0.00035 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00006 0.00002 -0.00002 0.00025 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00006 -0.00006 -0.00002 -0.00004 0.00003 -0.00008 0.00001 0.00011 -0.00001 -0.00007 0.00003 -0.00002 0.00010 -0.00004 -0.00013 -0.00011 0.00026 0.00001 -0.00003 0.00006 0.00001 -0.00010 0.00009 0.00003 -0.00009 0.00003 0.00001 0.00011 0.00008 -0.00014 -0.00002 0.00022 0.00012 0.00025 0.00015 0.00025 0.00015 -0.00019 -0.00010 -0.00026 -0.00018 -0.00000 0.00001 0.00005 0.00006 0.00013 0.00008 0.00024 0.00019 -0.00006 -0.00005 -0.00011 -0.00010 0.00015 0.00015 0.00032 0.00008 0.00008 0.00025 -0.00026 -0.00007 -0.00018 -0.00018 0.00002 -0.00009 2.63830 2.68742 2.64022 2.82348 1.94458 1.94262 2.86125 2.87162 1.85518 3.37855 1.82416 1.82505 1.82551 1.87202 1.87219 1.82561 3.25106 3.25462 1.85558 3.35971 1.82449 1.84016 1.91684 1.94965 1.88226 1.90072 1.92201 1.89223 2.02529 2.02360 1.92012 1.91565 1.86922 1.84534 1.93440 1.90111 1.84564 1.91970 1.83799 1.78406 1.79131 1.83565 1.92791 2.07685 1.68067 1.85437 2.09287 1.84998 1.89196 3.17159 3.17206 3.02033 3.14259 3.06863 3.05475 3.20278 3.16507 3.11174 3.05205 3.16986 2.98406 0.68165 2.97506 -1.40979 0.88361 2.79547 -1.19431 0.48177 -1.51988 2.82652 0.82487 1.09614 -0.93997 -1.27104 2.97604 0.45909 -1.47714 -1.57264 2.77431 -1.94584 0.00053 0.12186 2.06823 -2.95205 -0.70312 1.44204 1.33715 -2.69711 -0.55195 2.27791 -1.72404 0.20988 -2.01053 0.27071 2.20462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000641 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.817732e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 6 7 8 8 9 10 11 11 13 13 14 15 17 18 19 21 2 3 4 5 6 7 13 11 19 21 17 21 12 15 14 16 17 19 18 21 20 22 1.3961 1.4221 1.3972 1.4941 1.029 1.028 1.5141 1.5196 0.9817 1.7877 0.9653 0.9658 0.966 0.9906 0.9907 0.9661 1.7204 1.7223 0.9819 1.7777 0.9655 0.9738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 8 8 8 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 15 20 20 10 18 22 18 22 22 109.8278 111.7052 107.8461 108.904 110.1231 108.4159 116.0415 115.9428 110.0185 109.7618 107.0996 105.7328 110.8311 108.9301 105.7468 109.9845 105.3096 102.2233 102.6325 105.1764 110.4551 118.9971 96.3026 106.2538 119.8977 105.9954 108.403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 19 13 11 17 5 5 19 13 11 6 7 8 14 15 18 6 7 8 14 15 13 11 21 17 19 21 13 11 21 17 19 2 3 5 2 2 2 2 3 5 2 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.7151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.7451 173.0583 180.052 175.8174 175.0295 183.5038 181.3447 178.2837 174.8649 181.6278 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 9 14 14 14 15 15 15 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 8 10 22 8 10 22 10 18 22 10 18 39.0432 170.4512 -80.7897 50.6183 160.154 -68.438 27.614 -87.0766 161.9624 47.2718 62.8043 -53.8566 -72.8282 170.5109 26.2966 -84.6388 -90.1197 158.9449 -111.485 0.0332 6.9888 118.507 -169.1485 -40.2944 82.6042 76.6083 -154.5376 -31.639 130.53 -98.776 12.0354 -115.1846 15.5094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0212241712 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8504,.2751,.0745;1.824,-.6238,1.1322;1.3183,1.5081,.4653;3.1546,.4495,-.3755;1.0243,-.2903,-1.0462;.5593,-1.2038,-.8644;.3284,.3405,-1.4912;-2.476,1.1745,.2448;-1.9043,-2.4538,1.8891;-1.791,1.1053,2.6067;-.6744,1.1588,-2.1751;-.3364,2.0608,-2.2048;-.153,-2.4658,-.6585;-.8682,-2.2892,.0083;-1.4957,1.2072,-1.6185;.4519,-3.0795,-.2265;-2.0602,-1.911,1.1098;-1.8668,-.9984,1.3968;-2.8581,1.2828,-.6476;-3.3385,.4629,-.8032;-1.5575,.761,1.7378;-.65,1.0453,1.5813; 0.000000 1.388352 0.000000 1.398597 2.290308 0.000000 1.390567 2.279407 2.280213 0.000000 1.502762 2.344460 2.367514 2.352739 0.000000 2.176176 2.433599 3.114198 3.115744 1.041025 0.000000 2.184532 3.169999 2.484075 3.040348 1.039267 1.682553 0.000000 4.422221 4.744623 3.815297 5.710844 4.008020 4.012435 3.402048 0.000000 4.983709 4.221560 5.301727 6.256942 4.676875 3.900446 4.921297 4.024287 0.000000 4.512350 4.269894 3.796800 5.812249 4.818433 4.785850 4.676482 2.460225 3.632428 0.000000 3.495184 4.511974 3.326275 4.289808 2.501910 2.970122 1.463879 3.016940 5.575022 4.910737 0.000000 3.628501 4.796872 3.189422 4.257838 2.953178 3.640943 1.977536 3.371052 6.292824 5.116580 0.963741 0.000000 3.473268 3.241610 4.383967 4.418031 2.503827 1.463711 2.966579 4.411846 3.091520 5.108568 3.963558 4.786978 0.000000 3.737796 3.359274 4.405530 4.881669 2.947743 1.994389 3.255105 3.825940 2.153556 4.373258 4.085747 4.909494 0.993717 0.000000 3.864146 4.683947 3.514389 4.872783 2.986657 3.256451 2.023547 2.105687 5.086534 4.236739 0.993323 1.554484 4.026865 3.907025 0.000000 3.646901 3.123957 4.719621 4.447544 2.962990 1.984134 3.648443 5.185643 3.227775 5.528971 4.798817 5.563979 0.963876 1.556408 4.909833 0.000000 4.598256 4.091982 4.849699 5.913704 4.097444 3.355500 4.188056 3.231316 0.962410 3.378043 4.704738 5.452825 2.659362 1.666435 4.181553 3.075937 0.000000 4.145811 3.719118 4.158676 5.518252 3.850689 3.322797 3.866769 2.533747 1.536818 2.427979 4.339785 4.967127 3.051987 2.142656 3.754260 3.513094 0.976030 0.000000 4.868997 5.359546 4.327958 6.076227 4.207882 4.231868 3.428340 0.976726 4.615866 3.429350 2.667842 3.064214 4.622772 4.141090 1.674696 5.492057 3.731648 3.219641 0.000000 5.265999 5.619438 4.938301 6.507162 4.433990 4.239651 3.732936 1.532438 4.220455 3.799264 3.076379 3.678417 4.329698 3.786129 2.148200 5.219989 3.305888 3.023469 0.962897 0.000000 3.823198 3.703915 3.232293 5.173670 3.939772 3.887540 3.762988 1.801065 3.236947 0.963317 4.031028 4.327229 4.257647 3.573497 3.386429 4.758718 2.790475 1.818640 2.766571 3.117269 0.000000 3.019202 3.017944 2.309481 4.319543 3.389786 3.535826 3.300602 2.266572 3.729787 1.535267 3.758173 3.932420 4.194217 3.693293 3.313618 4.636342 3.309176 2.385628 3.146424 3.640445 0.963817 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.8247,-.0449,.3003;-1.652,1.2203,.8452;-1.3375,-1.0248,1.1713;-3.1711,-.2767,.0409;-1.0653,-.1088,-.9948;-.5312,.744,-1.2617;-.4505,-.9327,-1.1472;2.4369,-1.1773,.6353;2.2329,2.8402,.5213;1.9639,-.0145,2.7512;.4375,-2.0577,-1.4454;.0434,-2.8453,-1.0539;.2722,1.8958,-1.6745;1.0302,1.964,-1.0355;1.2992,-1.9332,-.9673;-.2542,2.6903,-1.5306;2.2874,1.9985,.0578;2.0638,1.3271,.73;2.7332,-1.7014,-.1338;3.2477,-1.0819,-.6616;1.6778,-.0666,1.8328;.7444,-.3047,1.8647; 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0.000000 1.396141 0.000000 1.422096 2.306181 0.000000 1.397166 2.311731 2.293878 0.000000 1.494128 2.336705 2.390982 2.345944 0.000000 2.154370 2.519340 2.858766 3.258340 1.029028 0.000000 2.152462 3.266294 2.644084 2.720373 1.028001 1.685209 0.000000 4.388605 5.291126 3.609154 5.303790 3.904137 3.812789 3.361644 0.000000 5.124704 4.886285 4.757190 6.518362 4.863605 4.053460 5.214067 4.179467 0.000000 4.459434 4.987083 3.225908 5.482775 4.702751 4.598071 4.594789 2.408813 3.671006 0.000000 3.492676 4.728343 3.600779 3.782988 2.547147 3.042066 1.519567 3.058507 6.009443 4.865055 0.000000 3.632454 4.981477 3.625068 3.624176 3.024965 3.717190 2.057892 3.458322 6.683661 5.058148 0.966019 0.000000 3.496195 3.422411 4.008315 4.700169 2.541873 1.514092 3.048491 4.217616 3.192563 4.937982 4.138369 4.953174 0.000000 3.810400 3.748062 3.977872 5.128619 3.057148 2.083482 3.451983 3.754172 2.241999 4.261169 4.401923 5.199122 0.990729 0.000000 3.863180 5.046370 3.654498 4.379658 2.990973 3.264308 2.043450 2.160907 5.522942 4.205099 0.990638 1.559976 4.135556 4.180246 0.000000 3.707510 3.262803 4.362508 4.889141 2.996325 2.043239 3.711045 5.075032 3.373414 5.493672 4.949142 5.712806 0.966072 1.560235 5.025120 0.000000 4.774774 4.772549 4.423560 6.141981 4.308692 3.505328 4.518006 3.379467 0.965304 3.380088 5.180383 5.894586 2.709067 1.720358 4.653588 3.152806 0.000000 4.331961 4.508914 3.737762 5.660510 4.036068 3.420566 4.152205 2.655921 1.548085 2.409298 4.737016 5.341531 3.054084 2.153872 4.150840 3.589873 0.981942 0.000000 4.850719 5.862321 4.241156 5.628118 4.150551 4.116838 3.419578 0.981734 4.910599 3.362902 2.711002 3.137033 4.549715 4.216499 1.722258 5.474240 4.031530 3.452011 0.000000 5.340620 6.225872 4.863921 6.222066 4.459567 4.225931 3.798079 1.546684 4.671468 3.835699 3.175170 3.784786 4.354947 3.978232 2.249564 5.300162 3.743380 3.370091 0.965481 0.000000 3.831570 4.409880 2.777441 4.940744 3.862710 3.695600 3.748704 1.787670 3.218867 0.965778 4.090765 4.409749 4.036096 3.405777 3.455335 4.656039 2.749825 1.777750 2.764481 3.180770 0.000000 2.931190 3.567397 1.807435 4.012560 3.195538 3.198598 3.191053 2.262401 3.580397 1.548955 3.762053 3.996003 3.832509 3.388144 3.336487 4.377358 3.169674 2.280714 3.142811 3.676598 0.973773 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.8269,.1513,.2931;-2.1715,1.5042,.3083;-1.0203,-.1537,1.4238;-2.9571,-.67,.3084;-1.0679,-.1137,-.9663;-.4087,.6201,-1.2594;-.6209,-1.0368,-1.0362;2.2996,-1.3094,.606;2.5215,2.8601,.422;1.9731,-.0287,2.6199;.0662,-2.3838,-1.1861;-.4039,-3.0497,-.6677;.5327,1.6848,-1.7816;1.2684,1.8505,-1.1391;.9614,-2.3021,-.77;.0528,2.5204,-1.8517;2.5639,2.0016,-.0172;2.3199,1.3456,.6716;2.4938,-2.0293,-.0326;3.1102,-1.6441,-.668;1.7406,.0034,1.683;.7676,-.0107,1.6475; 0.9106255 0.6190270 0.5158721 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 1.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 3.29052196e+00 1.11607828e+00 1.28449453e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.004707985 -0.002403018 -0.006168296 -0.000619891 -0.006697792 0.007688706 -0.005713725 0.006046020 0.002210258 0.008615337 0.001545617 -0.003364096 -0.001285588 -0.000449996 -0.000429482 0.002278147 0.003993618 0.000329694 0.002914916 -0.001837676 0.001704726 0.001099957 -0.000829557 0.003280116 0.000008141 -0.002258686 0.002631932 -0.001027906 0.001011072 0.002346621 -0.001310627 0.000550906 -0.001816651 0.000867902 0.002560485 -0.000946113 -0.001116158 -0.001764372 -0.001628635 -0.000328110 -0.000067883 0.000112775 -0.000306231 0.000302045 -0.000221029 0.001533638 -0.002097079 0.000693784 -0.001585649 -0.000598148 -0.001946250 0.000116831 0.003967827 0.000758640 -0.000701534 0.002071701 -0.001371476 -0.002256234 -0.002308486 -0.000818848 -0.001912606 -0.001851598 -0.001864925 0.005437377 0.001115000 -0.001181452 0.008615337 0.002791619 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.591739504733 -783.591739977502 -0.000000472770 -783.591739980877 -0.000000003375 -783.591739981596 -0.000000000719 -783.591739981821 -0.000000000225 -783.591739982 5 7.810659633269e+02 -3.195312812258e+03 9.624872922018e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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) PT64865.900S Wed Oct 12 15:01:31 2022 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 B F F F O H H H H H O H O H H H O H O H O H 1.038845 -0.471395 -0.442844 -0.412066 -0.953120 0.568349 0.562933 0.395493 0.324321 0.357128 -0.746675 0.319364 -0.755055 0.476126 0.462738 0.321186 -0.733351 0.415187 -0.696404 0.308759 -0.654876 0.315355 -0.00000 -24.65393 -24.64884 -24.64704 -19.16361 -19.14192 -19.13583 -19.13570 -19.12785 -19.12778 -6.87010 -1.20763 -1.16426 -1.16206 -1.06398 -1.03414 -1.02831 -1.02087 -1.01089 -1.00716 -0.59505 -0.58439 -0.55652 -0.54543 -0.54244 -0.53820 -0.53329 -0.52848 -0.51098 -0.50013 -0.44133 -0.43460 -0.42583 -0.42303 -0.42015 -0.40397 -0.40093 -0.39920 -0.38925 -0.38167 -0.37597 -0.36898 -0.33954 -0.33774 -0.33461 -0.32746 -0.32609 -0.00546 0.02248 0.02422 0.03170 0.06224 0.07009 0.07458 0.09160 0.11153 0.11792 0.13247 0.13389 0.13503 0.14323 0.14977 0.15798 0.16752 0.17815 0.17881 0.18953 0.19450 0.20233 0.20768 0.21501 0.22336 0.22934 0.23228 0.23974 0.24290 0.24864 0.25786 0.26231 0.27187 0.27737 0.28207 0.28884 0.29255 0.29670 0.30098 0.30398 0.30752 0.31696 0.32685 0.33906 0.34456 0.35390 0.37017 0.37608 0.38528 0.39316 0.42543 0.42751 0.45487 0.48143 0.49448 0.50111 0.51144 0.51906 0.52611 0.53498 0.55678 0.56766 0.57330 0.58389 0.59731 0.62165 0.63018 0.63354 0.66136 0.66827 0.68346 0.76368 0.93250 0.94717 0.95337 0.96628 0.96823 0.97737 0.99784 1.00275 1.01636 1.02733 1.02799 1.06916 1.07983 1.08487 1.09462 1.10504 1.11404 1.13353 1.13922 1.16250 1.23483 1.24365 1.26201 1.27621 1.28278 1.30269 1.31142 1.32055 1.32987 1.33216 1.33998 1.35227 1.35888 1.36688 1.39023 1.39179 1.39484 1.40308 1.41228 1.42666 1.43728 1.44482 1.46287 1.48346 1.49704 1.51535 1.53646 1.54819 1.58002 1.61473 1.61863 1.62336 1.63037 1.65925 1.68197 1.72428 1.73157 1.76869 1.79874 1.84659 1.88127 1.95434 1.99466 2.00348 2.01818 2.02138 2.03766 2.03983 2.05549 2.07648 2.23938 2.26224 2.27536 2.29008 2.30573 2.35764 2.36309 2.38329 2.39642 2.44761 2.57125 2.59480 2.60900 2.61030 2.63110 2.70167 2.70733 2.75692 2.76948 2.80323 2.83367 2.87225 3.07372 3.09091 3.09803 3.10750 3.12067 3.12883 3.16282 3.16379 3.18428 3.20692 3.21762 3.26195 3.28876 3.29793 3.30469 3.32250 3.33572 3.46152 3.60908 3.67344 3.70538 3.70998 3.73692 3.77152 3.79176 3.79675 3.80278 3.81437 3.82535 3.83309 3.87125 3.87631 3.89603 3.90887 3.91621 3.92656 3.93074 3.95894 3.97140 4.08449 4.23717 4.25153 4.38564 4.63922 4.64809 4.97297 4.99045 5.00867 5.01789 5.03120 5.06663 5.34576 5.38937 5.39343 5.40123 5.47314 5.54834 5.63772 5.64350 5.65668 5.67406 5.68675 5.79181 6.29325 6.30945 6.32328 6.38564 6.39303 6.43185 6.43239 6.58643 6.65006 14.54588 49.87434 49.88319 49.88782 49.92333 49.93272 49.94923 66.82172 66.83235 66.83985 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 B F F F O H H H H H O H O H H H O H O H O H 1.010801 -0.431913 -0.445173 -0.433826 -0.897676 0.578146 0.582385 0.405230 0.320319 0.349901 -0.759543 0.323429 -0.770965 0.470987 0.452053 0.325431 -0.734695 0.406256 -0.722170 0.314804 -0.669155 0.325375 -0.00000 3.01337111e+00 8.35233566e-01 8.93956892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6592 2.1230 2.2722 8.2664 -77.1449 -50.9315 -58.7770 6.4806 10.2199 -0.6857 -14.8605 11.3530 3.5075 6.4806 10.2199 -0.6857 50.4340 39.4191 44.3667 0.0720 2.3658 4.0674 19.0862 11.4952 -1.4877 16.5722 -1476.4989 -648.1025 -429.5261 -23.3201 19.7399 141.6970 -27.9747 69.3173 -14.2151 -393.7653 -259.8400 -218.9299 46.1811 21.4223 -11.8257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.59174 8.603E-9 7.691E-6 -12.8394357,6.8272289,6.0122068,-2.912147,-6.216209,-3.2152562 C01 [X(B1F3H12O6)] -2.7618639 -0.5903996 1.6126734 0.000008586 -0.000008872 -0.000029592 -0.000000259 0.000004779 -0.000012769 -0.000002380 0.000010006 0.000000780 -0.000008793 -0.000003743 -0.000010061 0.000003685 0.000001098 0.000000456 -0.000003780 -0.000001067 -0.000001869 -0.000005308 -0.000006757 -0.000001324 -0.000008065 0.000003689 -0.000005464 0.000007959 0.000005603 0.000010269 0.000007511 0.000005111 -0.000002760 -0.000012551 -0.000011390 -0.000004842 -0.000010011 -0.000000110 -0.000003549 -0.000004037 -0.000004571 0.000005175 0.000004320 0.000003772 0.000003670 -0.000000103 -0.000003344 -0.000002988 -0.000000764 0.000000973 0.000001590 0.000003702 0.000002506 0.000014373 0.000006033 -0.000002974 0.000005144 -0.000003903 -0.000002397 0.000007089 -0.000002878 -0.000000977 0.000014191 0.000018509 0.000009998 0.000016631 0.000002527 -0.000001334 -0.000004148 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8613,.2511,.0548;2.4479,-.8191,.7328;1.0693,1.0163,.9546;2.8215,1.0847,-.5242;1.0054,-.3102,-1.0337;.4779,-1.1622,-.7996;.3942,.3607,-1.5164;-2.4422,1.108,.1258;-1.9064,-2.4794,2.2022;-1.788,1.1818,2.4429;-.5343,1.3093,-2.2561;-.1689,2.2034,-2.2389;-.2773,-2.4492,-.5433;-.9377,-2.331,.1857;-1.3778,1.3538,-1.7386;.3432,-3.1194,-.2287;-2.1267,-2.0113,1.3873;-1.9732,-1.0616,1.5841;-2.7961,1.3334,-.7617;-3.3622,.5899,-1.0044;-1.6,.6756,1.6422;-.6489,.7916,1.4684; Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF58 water EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8613,.2511,.0548;2.4479,-.8191,.7328;1.0693,1.0163,.9546;2.8215,1.0847,-.5242;1.0054,-.3102,-1.0337;.4779,-1.1622,-.7996;.3942,.3607,-1.5164;-2.4422,1.108,.1258;-1.9064,-2.4794,2.2022;-1.788,1.1818,2.4429;-.5343,1.3093,-2.2561;-.1689,2.2034,-2.2389;-.2773,-2.4492,-.5433;-.9377,-2.331,.1857;-1.3778,1.3538,-1.7386;.3432,-3.1194,-.2287;-2.1267,-2.0113,1.3873;-1.9732,-1.0616,1.5841;-2.7961,1.3334,-.7617;-3.3622,.5899,-1.0044;-1.6,.6756,1.6422;-.6489,.7916,1.4684; Optimization 6Agua-BF3 CONF58 water 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF58/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 6 7 8 8 9 10 11 11 13 13 14 15 17 18 19 21 2 3 4 5 6 7 13 11 19 21 17 21 12 15 14 16 17 19 18 21 20 22 1.3961 1.4221 1.3972 1.4941 1.029 1.028 1.5141 1.5196 0.9817 1.7877 0.9653 0.9658 0.966 0.9906 0.9907 0.9661 1.7204 1.7223 0.9819 1.7777 0.9655 0.9738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 8 8 8 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 15 20 20 10 18 22 18 22 22 109.8278 111.7052 107.8461 108.904 110.1231 108.4159 116.0415 115.9428 110.0185 109.7618 107.0996 105.7328 110.8311 108.9301 105.7468 109.9845 105.3096 102.2233 102.6325 105.1764 110.4551 118.9971 96.3026 106.2538 119.8977 105.9954 108.403 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 19 13 11 17 5 5 19 13 11 17 6 7 8 14 15 18 6 7 8 14 15 18 13 11 21 17 19 21 13 11 21 17 19 21 2 3 5 2 2 2 2 3 5 2 2 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.7151 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.7451 173.0583 180.052 175.8174 175.0295 183.5038 181.3447 178.2837 174.8649 181.6278 170.9749 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 9 14 14 14 15 15 15 20 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 8 10 22 8 10 22 10 18 22 10 18 22 39.0432 170.4512 -80.7897 50.6183 160.154 -68.438 27.614 -87.0766 161.9624 47.2718 62.8043 -53.8566 -72.8282 170.5109 26.2966 -84.6388 -90.1197 158.9449 -111.485 0.0332 6.9888 118.507 -169.1485 -40.2944 82.6042 76.6083 -154.5376 -31.639 130.53 -98.776 12.0354 -115.1846 15.5094 126.3208 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00024 0.00039 0.00156 0.00179 0.00208 0.00287 0.00415 0.00444 0.00584 0.00627 0.00655 0.00772 0.00945 0.01076 0.01091 0.01174 0.01247 0.01408 0.01457 0.01554 0.01644 0.01996 0.02090 0.02201 0.02288 0.02495 0.02593 0.02819 0.03103 0.03298 0.04319 0.05472 0.06227 0.06623 0.06845 0.06891 0.07513 0.09168 0.09667 0.10190 0.14433 0.17383 0.18939 0.26416 0.29117 0.31146 0.34205 0.34564 0.39076 0.42336 0.42883 0.46043 0.46100 0.48232 0.52359 0.52381 0.52442 0.52653 0.52673 0.54697 Angle between quadratic step and forces= 70.21 degrees. 1 2 0.00027287 0.00000006 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.63832 2.68737 2.64026 2.82349 1.94458 1.94264 2.86122 2.87157 1.85521 3.37821 1.82416 1.82506 1.82551 1.87203 1.87221 1.82561 3.25101 3.25460 1.85560 3.35946 1.82449 1.84016 1.91686 1.94962 1.88227 1.90073 1.92201 1.89221 2.02531 2.02358 1.92018 1.91570 1.86924 1.84538 1.93437 1.90119 1.84563 1.91959 1.83800 1.78413 1.79128 1.83567 1.92781 2.07689 1.68080 1.85448 2.09261 1.84997 1.89199 3.17153 3.17205 3.02044 3.14250 3.06859 3.05484 3.20275 3.16506 3.11164 3.05197 3.17000 2.98408 0.68143 2.97493 -1.41005 0.88346 2.79521 -1.19447 0.48195 -1.51977 2.82678 0.82505 1.09614 -0.93997 -1.27109 2.97598 0.45896 -1.47723 -1.57289 2.77411 -1.94578 0.00058 0.12198 2.06834 -2.95220 -0.70327 1.44172 1.33707 -2.69719 -0.55221 2.27818 -1.72397 0.21006 -2.01035 0.27069 2.20471 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00008 -0.00004 -0.00005 0.00001 -0.00003 -0.00003 0.00010 -0.00004 0.00057 -0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00000 0.00022 0.00026 -0.00003 0.00035 -0.00000 -0.00001 -0.00003 0.00002 -0.00000 -0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00008 -0.00010 -0.00002 -0.00008 0.00002 -0.00004 0.00001 0.00007 -0.00001 -0.00005 -0.00008 -0.00005 0.00023 -0.00036 -0.00009 -0.00001 0.00059 0.00002 -0.00020 0.00007 0.00002 -0.00013 0.00015 0.00008 -0.00017 -0.00002 -0.00001 0.00007 0.00008 -0.00031 -0.00002 0.00031 0.00019 0.00034 0.00021 0.00036 0.00023 -0.00047 -0.00031 -0.00054 -0.00038 -0.00025 -0.00026 -0.00014 -0.00016 0.00028 0.00025 0.00049 0.00046 0.00026 0.00027 0.00028 0.00029 -0.00003 -0.00021 0.00005 -0.00004 -0.00021 0.00004 -0.00058 -0.00011 -0.00037 -0.00041 0.00006 -0.00020 -0.00002 0.00008 -0.00004 -0.00005 0.00001 -0.00003 -0.00003 0.00010 -0.00004 0.00057 -0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00000 0.00022 0.00026 -0.00003 0.00035 -0.00000 -0.00001 -0.00003 0.00002 -0.00000 -0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00008 -0.00010 -0.00002 -0.00008 0.00002 -0.00004 0.00001 0.00007 -0.00001 -0.00005 -0.00008 -0.00005 0.00023 -0.00036 -0.00009 -0.00001 0.00059 0.00002 -0.00020 0.00007 0.00002 -0.00013 0.00015 0.00008 -0.00017 -0.00002 -0.00001 0.00007 0.00008 -0.00031 -0.00002 0.00031 0.00019 0.00034 0.00021 0.00036 0.00023 -0.00047 -0.00031 -0.00054 -0.00038 -0.00025 -0.00026 -0.00014 -0.00016 0.00028 0.00025 0.00049 0.00046 0.00026 0.00027 0.00028 0.00029 -0.00003 -0.00021 0.00005 -0.00004 -0.00021 0.00004 -0.00058 -0.00011 -0.00037 -0.00041 0.00006 -0.00020 2.63831 2.68745 2.64022 2.82344 1.94459 1.94261 2.86119 2.87166 1.85517 3.37877 1.82416 1.82505 1.82552 1.87200 1.87219 1.82561 3.25123 3.25485 1.85557 3.35981 1.82449 1.84016 1.91683 1.94965 1.88227 1.90070 1.92202 1.89224 2.02532 2.02358 1.92010 1.91560 1.86922 1.84530 1.93438 1.90115 1.84564 1.91966 1.83799 1.78409 1.79119 1.83563 1.92804 2.07653 1.68071 1.85447 2.09320 1.84999 1.89179 3.17160 3.17207 3.02031 3.14265 3.06867 3.05468 3.20273 3.16506 3.11171 3.05204 3.16969 2.98405 0.68174 2.97512 -1.40971 0.88367 2.79557 -1.19424 0.48149 -1.52008 2.82624 0.82467 1.09589 -0.94024 -1.27124 2.97582 0.45924 -1.47697 -1.57240 2.77457 -1.94552 0.00085 0.12226 2.06863 -2.95223 -0.70347 1.44176 1.33703 -2.69740 -0.55216 2.27760 -1.72408 0.20969 -2.01076 0.27075 2.20451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001223 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.113099e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 6 7 8 8 9 10 11 11 13 13 14 15 17 18 19 21 2 3 4 5 6 7 13 11 19 21 17 21 12 15 14 16 17 19 18 21 20 22 1.3961 1.4221 1.3972 1.4941 1.029 1.028 1.5141 1.5196 0.9817 1.7877 0.9653 0.9658 0.966 0.9906 0.9907 0.9661 1.7204 1.7223 0.9819 1.7777 0.9655 0.9738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 8 8 8 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 15 20 20 10 18 22 18 22 22 109.8278 111.7052 107.8461 108.904 110.1231 108.4159 116.0415 115.9428 110.0185 109.7618 107.0996 105.7328 110.8311 108.9301 105.7468 109.9845 105.3096 102.2233 102.6325 105.1764 110.4551 118.9971 96.3026 106.2538 119.8977 105.9954 108.403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 19 13 11 17 5 5 19 13 11 6 7 8 14 15 18 6 7 8 14 15 13 11 21 17 19 21 13 11 21 17 19 2 3 5 2 2 2 2 3 5 2 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.7151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.7451 173.0583 180.052 175.8174 175.0295 183.5038 181.3447 178.2837 174.8649 181.6278 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 9 14 14 14 15 15 15 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 8 10 22 8 10 22 10 18 22 10 18 39.0432 170.4512 -80.7897 50.6183 160.154 -68.438 27.614 -87.0766 161.9624 47.2718 62.8043 -53.8566 -72.8282 170.5109 26.2966 -84.6388 -90.1197 158.9449 -111.485 0.0332 6.9888 118.507 -169.1485 -40.2944 82.6042 76.6083 -154.5376 -31.639 130.53 -98.776 12.0354 -115.1846 15.5094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 668.1773175399 22 22 22 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) -0.0208261425 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.396141 0.000000 1.422096 2.306181 0.000000 1.397166 2.311731 2.293878 0.000000 1.494128 2.336705 2.390982 2.345944 0.000000 2.154370 2.519340 2.858766 3.258340 1.029028 0.000000 2.152462 3.266294 2.644084 2.720373 1.028001 1.685209 0.000000 4.388605 5.291126 3.609154 5.303790 3.904137 3.812789 3.361644 0.000000 5.124704 4.886285 4.757190 6.518362 4.863605 4.053460 5.214067 4.179467 0.000000 4.459434 4.987083 3.225908 5.482775 4.702751 4.598071 4.594789 2.408813 3.671006 0.000000 3.492676 4.728343 3.600779 3.782988 2.547147 3.042066 1.519567 3.058507 6.009443 4.865055 0.000000 3.632454 4.981477 3.625068 3.624176 3.024965 3.717190 2.057892 3.458322 6.683661 5.058148 0.966019 0.000000 3.496195 3.422411 4.008315 4.700169 2.541873 1.514092 3.048491 4.217616 3.192563 4.937982 4.138369 4.953174 0.000000 3.810400 3.748062 3.977872 5.128619 3.057148 2.083482 3.451983 3.754172 2.241999 4.261169 4.401923 5.199122 0.990729 0.000000 3.863180 5.046370 3.654498 4.379658 2.990973 3.264308 2.043450 2.160907 5.522942 4.205099 0.990638 1.559976 4.135556 4.180246 0.000000 3.707510 3.262803 4.362508 4.889141 2.996325 2.043239 3.711045 5.075032 3.373414 5.493672 4.949142 5.712806 0.966072 1.560235 5.025120 0.000000 4.774774 4.772549 4.423560 6.141981 4.308692 3.505328 4.518006 3.379467 0.965304 3.380088 5.180383 5.894586 2.709067 1.720358 4.653588 3.152806 0.000000 4.331961 4.508914 3.737762 5.660510 4.036068 3.420566 4.152205 2.655921 1.548085 2.409298 4.737016 5.341531 3.054084 2.153872 4.150840 3.589873 0.981942 0.000000 4.850719 5.862321 4.241156 5.628118 4.150551 4.116838 3.419578 0.981734 4.910599 3.362902 2.711002 3.137033 4.549715 4.216499 1.722258 5.474240 4.031530 3.452011 0.000000 5.340620 6.225872 4.863921 6.222066 4.459567 4.225931 3.798079 1.546684 4.671468 3.835699 3.175170 3.784786 4.354947 3.978232 2.249564 5.300162 3.743380 3.370091 0.965481 0.000000 3.831570 4.409880 2.777441 4.940744 3.862710 3.695600 3.748704 1.787670 3.218867 0.965778 4.090765 4.409749 4.036096 3.405777 3.455335 4.656039 2.749825 1.777750 2.764481 3.180770 0.000000 2.931190 3.567397 1.807435 4.012560 3.195538 3.198598 3.191053 2.262401 3.580397 1.548955 3.762053 3.996003 3.832509 3.388144 3.336487 4.377358 3.169674 2.280714 3.142811 3.676598 0.973773 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.8269,.1513,.2931;-2.1715,1.5042,.3083;-1.0203,-.1537,1.4238;-2.9571,-.67,.3084;-1.0679,-.1137,-.9663;-.4087,.6201,-1.2594;-.6209,-1.0368,-1.0362;2.2996,-1.3094,.606;2.5215,2.8601,.422;1.9731,-.0287,2.6199;.0662,-2.3838,-1.1861;-.4039,-3.0497,-.6677;.5327,1.6848,-1.7816;1.2684,1.8505,-1.1391;.9614,-2.3021,-.77;.0528,2.5204,-1.8517;2.5639,2.0016,-.0172;2.3199,1.3456,.6716;2.4938,-2.0293,-.0326;3.1102,-1.6441,-.668;1.7406,.0034,1.683;.7676,-.0107,1.6475; 0.9106255 0.6190270 0.5158721 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= 292 RedAO= T EigKep= 1.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.591739981825 -783.591739982 1 7.810659566995e+02 -3.195312813617e+03 9.624873001881e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.04D+01 1.17D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.66D+00 1.66D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 4.75D-02 2.99D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.26D-04 1.04D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.25D-07 4.58D-05. 43 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 3.20D-10 1.85D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 3.05D-13 5.14D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 3.22D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 380 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.753 1.452 83.780 1.022 -0.550 77.748 78.429 1.604 79.245 0.803 -0.791 73.528 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6517.500S Wed Oct 12 15:15:21 2022 -24.65393 -24.64884 -24.64704 -19.16361 -19.14192 -19.13583 -19.13570 -19.12785 -19.12778 -6.87010 -1.20763 -1.16426 -1.16206 -1.06397 -1.03414 -1.02831 -1.02087 -1.01089 -1.00716 -0.59505 -0.58439 -0.55652 -0.54543 -0.54245 -0.53820 -0.53329 -0.52848 -0.51098 -0.50013 -0.44133 -0.43460 -0.42583 -0.42303 -0.42015 -0.40397 -0.40093 -0.39920 -0.38925 -0.38167 -0.37597 -0.36898 -0.33954 -0.33774 -0.33461 -0.32746 -0.32609 -0.00546 0.02248 0.02422 0.03170 0.06224 0.07009 0.07458 0.09160 0.11153 0.11792 0.13247 0.13389 0.13503 0.14323 0.14977 0.15798 0.16752 0.17815 0.17881 0.18953 0.19450 0.20233 0.20768 0.21501 0.22336 0.22934 0.23228 0.23974 0.24290 0.24864 0.25786 0.26231 0.27187 0.27737 0.28207 0.28884 0.29255 0.29670 0.30098 0.30398 0.30752 0.31696 0.32685 0.33906 0.34456 0.35390 0.37017 0.37608 0.38528 0.39316 0.42543 0.42751 0.45487 0.48143 0.49448 0.50111 0.51144 0.51906 0.52611 0.53498 0.55678 0.56766 0.57330 0.58389 0.59731 0.62165 0.63018 0.63354 0.66136 0.66827 0.68346 0.76368 0.93250 0.94717 0.95337 0.96628 0.96823 0.97737 0.99784 1.00275 1.01636 1.02733 1.02799 1.06916 1.07983 1.08487 1.09462 1.10504 1.11404 1.13353 1.13922 1.16250 1.23483 1.24365 1.26201 1.27621 1.28278 1.30269 1.31142 1.32055 1.32987 1.33216 1.33998 1.35227 1.35888 1.36688 1.39023 1.39179 1.39484 1.40308 1.41228 1.42666 1.43728 1.44483 1.46287 1.48346 1.49704 1.51535 1.53646 1.54819 1.58002 1.61473 1.61863 1.62336 1.63037 1.65925 1.68197 1.72428 1.73157 1.76869 1.79874 1.84659 1.88127 1.95434 1.99466 2.00348 2.01818 2.02138 2.03766 2.03983 2.05549 2.07648 2.23938 2.26224 2.27536 2.29008 2.30573 2.35764 2.36309 2.38329 2.39642 2.44761 2.57125 2.59480 2.60900 2.61030 2.63110 2.70167 2.70733 2.75692 2.76948 2.80323 2.83367 2.87225 3.07372 3.09091 3.09803 3.10750 3.12067 3.12883 3.16282 3.16379 3.18428 3.20692 3.21762 3.26195 3.28876 3.29793 3.30469 3.32250 3.33572 3.46153 3.60908 3.67344 3.70538 3.70998 3.73692 3.77152 3.79176 3.79675 3.80278 3.81437 3.82535 3.83309 3.87125 3.87631 3.89603 3.90887 3.91621 3.92656 3.93074 3.95894 3.97140 4.08449 4.23717 4.25153 4.38564 4.63922 4.64809 4.97297 4.99045 5.00867 5.01789 5.03119 5.06664 5.34576 5.38937 5.39342 5.40123 5.47314 5.54834 5.63772 5.64350 5.65668 5.67406 5.68675 5.79181 6.29325 6.30945 6.32328 6.38564 6.39303 6.43185 6.43239 6.58643 6.65006 14.54588 49.87434 49.88319 49.88782 49.92333 49.93272 49.94923 66.82172 66.83235 66.83985 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 B F F F O H H H H H O H O H H H O H O H O H 1.010800 -0.431914 -0.445172 -0.433826 -0.897675 0.578145 0.582385 0.405230 0.320319 0.349901 -0.759544 0.323429 -0.770966 0.470988 0.452053 0.325432 -0.734695 0.406256 -0.722170 0.314804 -0.669156 0.325376 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.010800 -0.431914 -0.445172 -0.433826 0.262855 0.015938 0.025454 -0.008120 -0.002136 0.006121 0.00000 3.01337028e+00 8.35233419e-01 8.93958252e-01 8.37532296e+01 1.45190428e+00 8.37798456e+01 1.02163865e+00 -5.49800895e-01 7.77479456e+01 -10.3027 -0.0014 -0.0013 -0.0008 6.8681 18.0495 23.4712 30.3700 31.9687 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 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7.962974 18.335426 0.160943e+07 6.206672 14.291391 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6592 2.1230 2.2722 8.2664 -77.1449 -50.9315 -58.7770 6.4806 10.2199 -0.6857 -14.8605 11.3530 3.5075 6.4806 10.2199 -0.6857 50.4341 39.4191 44.3667 0.0721 2.3658 4.0674 19.0863 11.4952 -1.4877 16.5722 -1476.4988 -648.1023 -429.5260 -23.3201 19.7400 141.6970 -27.9748 69.3173 -14.2151 -393.7652 -259.8400 -218.9299 46.1811 21.4223 -11.8258 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.59174 5.653E-9 7.678E-6 0.1595784 0.1782961 -783.4134439 -783.4124997 -783.4802166 -12.8394366,6.8272296,6.012207,-2.9121464,-6.2162125,-3.2152565 C01 [X(B1F3H12O6)] -2.761863 -0.5903987 1.6126744 2.4169066 0.0478754 0.0268412 0.0180036 2.2826709 0.0741931 0.0431248 0.0557306 2.3357544 -0.7573004 0.215697 -0.1592076 0.2447872 -0.9783597 0.2504905 -0.1894799 0.2541753 -0.7671186 -1.0157946 0.1991662 0.3191386 0.1907883 -0.7863207 -0.2672842 0.2971037 -0.2593627 -0.9373782 -0.9748328 -0.3092019 0.1883855 -0.3176994 -0.8446436 0.1531699 0.2008063 0.1602372 -0.7041316 -1.2651521 -0.1575719 -0.3770529 -0.1422786 -1.5303775 0.1651554 -0.371836 0.1578767 -1.1722635 0.6613646 0.5540548 -0.1587195 0.5617027 1.4000384 -0.2036095 -0.1736592 -0.2170129 0.4177126 0.8269059 -0.5388492 0.3643325 -0.5557103 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0.000005064 0.000004241 0.000003805 0.000003773 -0.000000209 -0.000003349 -0.000002921 -0.000000691 0.000000908 0.000001625 0.000003716 0.000002514 0.000014348 0.000006035 -0.000002977 0.000005141 -0.000003880 -0.000002388 0.000007071 -0.000002879 -0.000000987 0.000014185 0.000018388 0.000009948 0.000016587 0.000002699 -0.000001330 -0.000004194 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8613,.2511,.0548;2.4479,-.8191,.7328;1.0693,1.0163,.9546;2.8215,1.0847,-.5242;1.0054,-.3102,-1.0337;.4779,-1.1622,-.7996;.3942,.3607,-1.5164;-2.4422,1.108,.1258;-1.9064,-2.4794,2.2022;-1.788,1.1818,2.4429;-.5343,1.3093,-2.2561;-.1689,2.2034,-2.2389;-.2773,-2.4492,-.5433;-.9377,-2.331,.1857;-1.3778,1.3538,-1.7386;.3432,-3.1194,-.2287;-2.1267,-2.0113,1.3873;-1.9732,-1.0616,1.5841;-2.7961,1.3334,-.7617;-3.3622,.5899,-1.0044;-1.6,.6756,1.6422;-.6489,.7916,1.4684; Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8613,.2511,.0548;2.4479,-.8191,.7328;1.0693,1.0163,.9546;2.8215,1.0847,-.5242;1.0054,-.3102,-1.0337;.4779,-1.1622,-.7996;.3942,.3607,-1.5164;-2.4422,1.108,.1258;-1.9064,-2.4794,2.2022;-1.788,1.1818,2.4429;-.5343,1.3093,-2.2561;-.1689,2.2034,-2.2389;-.2773,-2.4492,-.5433;-.9377,-2.331,.1857;-1.3778,1.3538,-1.7386;.3432,-3.1194,-.2287;-2.1267,-2.0113,1.3873;-1.9732,-1.0616,1.5841;-2.7961,1.3334,-.7617;-3.3622,.5899,-1.0044;-1.6,.6756,1.6422;-.6489,.7916,1.4684; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF58 water 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 668.1773175399 22 22 22 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) -0.0208261425 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396141 0.000000 1.422096 2.306181 0.000000 1.397166 2.311731 2.293878 0.000000 1.494128 2.336705 2.390982 2.345944 0.000000 2.154370 2.519340 2.858766 3.258340 1.029028 0.000000 2.152462 3.266294 2.644084 2.720373 1.028001 1.685209 0.000000 4.388605 5.291126 3.609154 5.303790 3.904137 3.812789 3.361644 0.000000 5.124704 4.886285 4.757190 6.518362 4.863605 4.053460 5.214067 4.179467 0.000000 4.459434 4.987083 3.225908 5.482775 4.702751 4.598071 4.594789 2.408813 3.671006 0.000000 3.492676 4.728343 3.600779 3.782988 2.547147 3.042066 1.519567 3.058507 6.009443 4.865055 0.000000 3.632454 4.981477 3.625068 3.624176 3.024965 3.717190 2.057892 3.458322 6.683661 5.058148 0.966019 0.000000 3.496195 3.422411 4.008315 4.700169 2.541873 1.514092 3.048491 4.217616 3.192563 4.937982 4.138369 4.953174 0.000000 3.810400 3.748062 3.977872 5.128619 3.057148 2.083482 3.451983 3.754172 2.241999 4.261169 4.401923 5.199122 0.990729 0.000000 3.863180 5.046370 3.654498 4.379658 2.990973 3.264308 2.043450 2.160907 5.522942 4.205099 0.990638 1.559976 4.135556 4.180246 0.000000 3.707510 3.262803 4.362508 4.889141 2.996325 2.043239 3.711045 5.075032 3.373414 5.493672 4.949142 5.712806 0.966072 1.560235 5.025120 0.000000 4.774774 4.772549 4.423560 6.141981 4.308692 3.505328 4.518006 3.379467 0.965304 3.380088 5.180383 5.894586 2.709067 1.720358 4.653588 3.152806 0.000000 4.331961 4.508914 3.737762 5.660510 4.036068 3.420566 4.152205 2.655921 1.548085 2.409298 4.737016 5.341531 3.054084 2.153872 4.150840 3.589873 0.981942 0.000000 4.850719 5.862321 4.241156 5.628118 4.150551 4.116838 3.419578 0.981734 4.910599 3.362902 2.711002 3.137033 4.549715 4.216499 1.722258 5.474240 4.031530 3.452011 0.000000 5.340620 6.225872 4.863921 6.222066 4.459567 4.225931 3.798079 1.546684 4.671468 3.835699 3.175170 3.784786 4.354947 3.978232 2.249564 5.300162 3.743380 3.370091 0.965481 0.000000 3.831570 4.409880 2.777441 4.940744 3.862710 3.695600 3.748704 1.787670 3.218867 0.965778 4.090765 4.409749 4.036096 3.405777 3.455335 4.656039 2.749825 1.777750 2.764481 3.180770 0.000000 2.931190 3.567397 1.807435 4.012560 3.195538 3.198598 3.191053 2.262401 3.580397 1.548955 3.762053 3.996003 3.832509 3.388144 3.336487 4.377358 3.169674 2.280714 3.142811 3.676598 0.973773 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.8269,.1513,.2931;-2.1715,1.5042,.3083;-1.0203,-.1537,1.4238;-2.9571,-.67,.3084;-1.0679,-.1137,-.9663;-.4087,.6201,-1.2594;-.6209,-1.0368,-1.0362;2.2996,-1.3094,.606;2.5215,2.8601,.422;1.9731,-.0287,2.6199;.0662,-2.3838,-1.1861;-.4039,-3.0497,-.6677;.5327,1.6848,-1.7816;1.2684,1.8505,-1.1391;.9614,-2.3021,-.77;.0528,2.5204,-1.8517;2.5639,2.0016,-.0172;2.3199,1.3456,.6716;2.4938,-2.0293,-.0326;3.1102,-1.6441,-.668;1.7406,.0034,1.683;.7676,-.0107,1.6475; 0.9106255 0.6190270 0.5158721 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= 292 RedAO= T EigKep= 1.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.591739981816 -783.591739982 1 7.810659629959e+02 -3.195312815735e+03 9.624872960092e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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. PT149.300S Wed Oct 12 15:15:41 2022 -24.65393 -24.64884 -24.64704 -19.16361 -19.14192 -19.13583 -19.13570 -19.12785 -19.12778 -6.87010 -1.20763 -1.16426 -1.16206 -1.06398 -1.03414 -1.02831 -1.02087 -1.01089 -1.00716 -0.59505 -0.58439 -0.55652 -0.54543 -0.54244 -0.53820 -0.53329 -0.52848 -0.51098 -0.50013 -0.44133 -0.43460 -0.42583 -0.42303 -0.42015 -0.40397 -0.40093 -0.39920 -0.38925 -0.38167 -0.37597 -0.36898 -0.33954 -0.33774 -0.33461 -0.32746 -0.32609 -0.00546 0.02248 0.02422 0.03170 0.06224 0.07009 0.07458 0.09160 0.11153 0.11792 0.13247 0.13389 0.13503 0.14323 0.14977 0.15798 0.16752 0.17815 0.17881 0.18953 0.19450 0.20233 0.20768 0.21501 0.22336 0.22934 0.23228 0.23974 0.24290 0.24864 0.25786 0.26231 0.27187 0.27737 0.28207 0.28884 0.29255 0.29670 0.30098 0.30398 0.30752 0.31696 0.32685 0.33906 0.34456 0.35390 0.37017 0.37608 0.38528 0.39316 0.42543 0.42751 0.45487 0.48143 0.49448 0.50111 0.51144 0.51906 0.52611 0.53498 0.55678 0.56766 0.57330 0.58389 0.59731 0.62165 0.63018 0.63354 0.66136 0.66827 0.68346 0.76368 0.93250 0.94717 0.95337 0.96628 0.96823 0.97737 0.99784 1.00275 1.01636 1.02733 1.02799 1.06916 1.07983 1.08487 1.09462 1.10504 1.11404 1.13353 1.13922 1.16250 1.23483 1.24365 1.26201 1.27621 1.28278 1.30269 1.31142 1.32055 1.32987 1.33216 1.33998 1.35227 1.35888 1.36688 1.39023 1.39179 1.39484 1.40308 1.41228 1.42666 1.43728 1.44482 1.46287 1.48346 1.49704 1.51535 1.53646 1.54819 1.58002 1.61473 1.61863 1.62336 1.63037 1.65925 1.68197 1.72428 1.73157 1.76869 1.79874 1.84659 1.88127 1.95434 1.99466 2.00348 2.01818 2.02138 2.03766 2.03983 2.05549 2.07648 2.23938 2.26224 2.27536 2.29008 2.30573 2.35764 2.36309 2.38329 2.39642 2.44761 2.57125 2.59480 2.60900 2.61030 2.63110 2.70167 2.70733 2.75692 2.76948 2.80323 2.83367 2.87225 3.07372 3.09091 3.09803 3.10750 3.12067 3.12883 3.16282 3.16379 3.18428 3.20692 3.21762 3.26195 3.28876 3.29793 3.30469 3.32250 3.33572 3.46152 3.60908 3.67344 3.70538 3.70998 3.73692 3.77152 3.79176 3.79675 3.80278 3.81437 3.82535 3.83309 3.87125 3.87631 3.89603 3.90887 3.91621 3.92656 3.93074 3.95894 3.97140 4.08449 4.23717 4.25153 4.38564 4.63922 4.64809 4.97297 4.99045 5.00867 5.01789 5.03120 5.06663 5.34576 5.38937 5.39343 5.40123 5.47314 5.54834 5.63772 5.64350 5.65668 5.67406 5.68675 5.79181 6.29325 6.30945 6.32328 6.38564 6.39303 6.43185 6.43239 6.58643 6.65006 14.54588 49.87434 49.88319 49.88782 49.92333 49.93272 49.94923 66.82172 66.83235 66.83984 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 B F F F O H H H H H O H O H H H O H O H O H 1.010802 -0.431913 -0.445173 -0.433827 -0.897677 0.578146 0.582385 0.405230 0.320319 0.349901 -0.759543 0.323428 -0.770964 0.470987 0.452052 0.325431 -0.734695 0.406256 -0.722170 0.314804 -0.669155 0.325375 -0.00000 7.6592 2.1230 2.2722 8.2664 -77.1449 -50.9315 -58.7770 6.4806 10.2199 -0.6857 -14.8605 11.3530 3.5075 6.4806 10.2199 -0.6857 50.4340 39.4191 44.3667 0.0720 2.3658 4.0674 19.0862 11.4952 -1.4877 16.5722 -1476.4988 -648.1027 -429.5261 -23.3201 19.7399 141.6970 -27.9747 69.3172 -14.2151 -393.7653 -259.8400 -218.9300 46.1811 21.4223 -11.8257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Wavefunction 6Agua-BF3 CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.59174 RMSD=8.592e-09 Dipole=-2.7618643,-0.5904002,1.6126728 Quadrupole=-12.8394347,6.8272269,6.0122077,-2.9121474,-6.2162071,-3.2152565 PG=C01 [X(B1F3H12O6)] 0 1.8613225996 0.2511288374 0.0548012071 0 2.4479467266 -0.8190963002 0.7328135456 0 1.069293006 1.0162806065 0.9545727712 0 2.8215203487 1.0846760985 -0.5242437801 0 1.0054363684 -0.3102395636 -1.0336576909 0 0.4778938753 -1.1621836865 -0.7995888109 0 0.3941897889 0.3606864154 -1.5163804031 0 -2.4422271281 1.1080235088 0.1258374247 0 -1.9063736293 -2.4793834934 2.202208746 0 -1.7879613822 1.1818080459 2.4429200188 0 -0.5342553012 1.309316255 -2.2560930574 0 -0.168935245 2.2034300883 -2.2389496522 0 -0.2773436133 -2.4491975721 -0.5432980467 0 -0.937736968 -2.3309778512 0.1857067471 0 -1.3778029693 1.3538390837 -1.738590996 0 0.343244945 -3.1194315246 -0.2287324177 0 -2.1267243695 -2.011281458 1.3872622783 0 -1.973221171 -1.0616053649 1.5841451552 0 -2.7960801709 1.3334154662 -0.7617365835 0 -3.3622332189 0.5899490165 -1.0043918859 0 -1.6000184796 0.6755591631 1.6422219653 0 -0.6489425724 0.7916478392 1.4684085429 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8613,.2511,.0548;2.4479,-.8191,.7328;1.0693,1.0163,.9546;2.8215,1.0847,-.5242;1.0054,-.3102,-1.0337;.4779,-1.1622,-.7996;.3942,.3607,-1.5164;-2.4422,1.108,.1258;-1.9064,-2.4794,2.2022;-1.788,1.1818,2.4429;-.5343,1.3093,-2.2561;-.1689,2.2034,-2.2389;-.2773,-2.4492,-.5433;-.9377,-2.331,.1857;-1.3778,1.3538,-1.7386;.3432,-3.1194,-.2287;-2.1267,-2.0113,1.3873;-1.9732,-1.0616,1.5841;-2.7961,1.3334,-.7617;-3.3622,.5899,-1.0044;-1.6,.6756,1.6422;-.6489,.7916,1.4684; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 6Agua-BF3 CONF58 water 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 668.1773175399 22 22 22 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) -0.0208261425 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396141 0.000000 1.422096 2.306181 0.000000 1.397166 2.311731 2.293878 0.000000 1.494128 2.336705 2.390982 2.345944 0.000000 2.154370 2.519340 2.858766 3.258340 1.029028 0.000000 2.152462 3.266294 2.644084 2.720373 1.028001 1.685209 0.000000 4.388605 5.291126 3.609154 5.303790 3.904137 3.812789 3.361644 0.000000 5.124704 4.886285 4.757190 6.518362 4.863605 4.053460 5.214067 4.179467 0.000000 4.459434 4.987083 3.225908 5.482775 4.702751 4.598071 4.594789 2.408813 3.671006 0.000000 3.492676 4.728343 3.600779 3.782988 2.547147 3.042066 1.519567 3.058507 6.009443 4.865055 0.000000 3.632454 4.981477 3.625068 3.624176 3.024965 3.717190 2.057892 3.458322 6.683661 5.058148 0.966019 0.000000 3.496195 3.422411 4.008315 4.700169 2.541873 1.514092 3.048491 4.217616 3.192563 4.937982 4.138369 4.953174 0.000000 3.810400 3.748062 3.977872 5.128619 3.057148 2.083482 3.451983 3.754172 2.241999 4.261169 4.401923 5.199122 0.990729 0.000000 3.863180 5.046370 3.654498 4.379658 2.990973 3.264308 2.043450 2.160907 5.522942 4.205099 0.990638 1.559976 4.135556 4.180246 0.000000 3.707510 3.262803 4.362508 4.889141 2.996325 2.043239 3.711045 5.075032 3.373414 5.493672 4.949142 5.712806 0.966072 1.560235 5.025120 0.000000 4.774774 4.772549 4.423560 6.141981 4.308692 3.505328 4.518006 3.379467 0.965304 3.380088 5.180383 5.894586 2.709067 1.720358 4.653588 3.152806 0.000000 4.331961 4.508914 3.737762 5.660510 4.036068 3.420566 4.152205 2.655921 1.548085 2.409298 4.737016 5.341531 3.054084 2.153872 4.150840 3.589873 0.981942 0.000000 4.850719 5.862321 4.241156 5.628118 4.150551 4.116838 3.419578 0.981734 4.910599 3.362902 2.711002 3.137033 4.549715 4.216499 1.722258 5.474240 4.031530 3.452011 0.000000 5.340620 6.225872 4.863921 6.222066 4.459567 4.225931 3.798079 1.546684 4.671468 3.835699 3.175170 3.784786 4.354947 3.978232 2.249564 5.300162 3.743380 3.370091 0.965481 0.000000 3.831570 4.409880 2.777441 4.940744 3.862710 3.695600 3.748704 1.787670 3.218867 0.965778 4.090765 4.409749 4.036096 3.405777 3.455335 4.656039 2.749825 1.777750 2.764481 3.180770 0.000000 2.931190 3.567397 1.807435 4.012560 3.195538 3.198598 3.191053 2.262401 3.580397 1.548955 3.762053 3.996003 3.832509 3.388144 3.336487 4.377358 3.169674 2.280714 3.142811 3.676598 0.973773 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.8269,.1513,.2931;-2.1715,1.5042,.3083;-1.0203,-.1537,1.4238;-2.9571,-.67,.3084;-1.0679,-.1137,-.9663;-.4087,.6201,-1.2594;-.6209,-1.0368,-1.0362;2.2996,-1.3094,.606;2.5215,2.8601,.422;1.9731,-.0287,2.6199;.0662,-2.3838,-1.1861;-.4039,-3.0497,-.6677;.5327,1.6848,-1.7816;1.2684,1.8505,-1.1391;.9614,-2.3021,-.77;.0528,2.5204,-1.8517;2.5639,2.0016,-.0172;2.3199,1.3456,.6716;2.4938,-2.0293,-.0326;3.1102,-1.6441,-.668;1.7406,.0034,1.683;.7676,-.0107,1.6475; 0.9106255 0.6190270 0.5158721 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= 292 RedAO= T EigKep= 1.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.591739981816 -783.591739982 1 7.810659629959e+02 -3.195312815735e+03 9.624872960092e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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 7.8614 157.71 0.0330 0.000 46 47 0.67023 46 48 0.18867 -783.302839139 2 Singlet-A 7.9206 156.53 0.0626 0.000 45 47 0.66969 45 49 0.17781 3 Singlet-A 8.0816 153.41 0.0034 0.000 43 47 -0.24397 44 47 0.63272 4 Singlet-A 8.1273 152.55 0.1067 0.000 43 47 0.62779 43 49 0.10116 44 47 0.24263 5 Singlet-A 8.2253 150.74 0.0805 0.000 42 47 0.66769 44 48 -0.14714 6 Singlet-A 8.7928 141.01 0.0187 0.000 46 47 -0.19595 46 48 0.62396 46 49 -0.15536 46 52 0.13048 7 Singlet-A 8.8580 139.97 0.0208 0.000 41 47 -0.15391 42 47 0.10404 44 48 0.25110 44 49 -0.12367 45 47 0.10285 45 48 0.49876 45 49 -0.27775 45 50 0.11648 8 Singlet-A 8.9010 139.29 0.0081 0.000 45 47 -0.16565 45 48 0.35075 45 49 0.47540 45 51 0.22318 46 49 -0.21720 9 Singlet-A 8.9068 139.20 0.0220 0.000 41 47 -0.18630 42 47 0.13778 44 48 0.21904 44 49 -0.17037 45 48 -0.10838 45 49 0.28716 46 48 0.16077 46 49 0.41437 46 50 0.15768 10 Singlet-A 8.9396 138.69 0.0139 0.000 41 47 0.24248 44 48 -0.35899 44 49 0.16122 45 48 0.26953 46 49 0.41485 11 Singlet-A 9.0442 137.09 0.0085 0.000 41 47 0.32810 42 48 0.44847 42 49 -0.15600 44 47 0.12148 44 48 0.24176 44 50 0.15914 46 49 0.14336 12 Singlet-A 9.0901 136.40 0.0114 0.000 41 47 0.47125 42 48 -0.17759 42 49 0.31834 44 48 0.19986 44 49 -0.20974 44 50 -0.12143 46 49 -0.10328 13 Singlet-A 9.1120 136.07 0.0056 0.000 42 48 0.13155 43 48 0.15184 43 50 0.10524 46 49 -0.17030 46 50 0.60298 14 Singlet-A 9.1221 135.92 0.0049 0.000 42 48 -0.15762 44 48 0.28896 44 49 0.54434 45 50 0.12114 46 50 0.19379 15 Singlet-A 9.1557 135.42 0.0128 0.000 40 47 0.14714 42 48 -0.12036 43 47 -0.12553 43 48 0.54813 43 49 0.19736 43 50 0.14940 45 50 0.14534 46 50 -0.17356 16 Singlet-A 9.1624 135.32 0.0060 0.000 42 48 0.10755 43 49 -0.10358 45 49 0.14660 45 50 0.62422 17 Singlet-A 9.1871 134.95 0.0236 0.000 39 47 0.10794 43 48 -0.27989 43 49 0.54481 43 50 0.21560 43 53 -0.10524 18 Singlet-A 9.2339 134.27 0.0054 0.000 40 47 -0.29370 41 47 -0.16342 42 48 0.32526 42 49 0.45472 42 50 0.10442 44 50 -0.13685 19 Singlet-A 9.2523 134.00 0.0124 0.000 40 47 0.59292 42 48 0.18317 42 49 0.19409 43 48 -0.15947 20 Singlet-A 9.2976 133.35 0.0015 0.000 39 47 0.11960 42 49 0.15070 43 49 0.19706 43 50 -0.31150 44 50 0.52637 PT5859.200S Wed Oct 12 15:27:58 2022 -24.65393 -24.64884 -24.64704 -19.16361 -19.14192 -19.13583 -19.13570 -19.12785 -19.12778 -6.87010 -1.20763 -1.16426 -1.16206 -1.06398 -1.03414 -1.02831 -1.02087 -1.01089 -1.00716 -0.59505 -0.58439 -0.55652 -0.54543 -0.54244 -0.53820 -0.53329 -0.52848 -0.51098 -0.50013 -0.44133 -0.43460 -0.42583 -0.42303 -0.42015 -0.40397 -0.40093 -0.39920 -0.38925 -0.38167 -0.37597 -0.36898 -0.33954 -0.33774 -0.33461 -0.32746 -0.32609 -0.00546 0.02248 0.02422 0.03170 0.06224 0.07009 0.07458 0.09160 0.11153 0.11792 0.13247 0.13389 0.13503 0.14323 0.14977 0.15798 0.16752 0.17815 0.17881 0.18953 0.19450 0.20233 0.20768 0.21501 0.22336 0.22934 0.23228 0.23974 0.24290 0.24864 0.25786 0.26231 0.27187 0.27737 0.28207 0.28884 0.29255 0.29670 0.30098 0.30398 0.30752 0.31696 0.32685 0.33906 0.34456 0.35390 0.37017 0.37608 0.38528 0.39316 0.42543 0.42751 0.45487 0.48143 0.49448 0.50111 0.51144 0.51906 0.52611 0.53498 0.55678 0.56766 0.57330 0.58389 0.59731 0.62165 0.63018 0.63354 0.66136 0.66827 0.68346 0.76368 0.93250 0.94717 0.95337 0.96628 0.96823 0.97737 0.99784 1.00275 1.01636 1.02733 1.02799 1.06916 1.07983 1.08487 1.09462 1.10504 1.11404 1.13353 1.13922 1.16250 1.23483 1.24365 1.26201 1.27621 1.28278 1.30269 1.31142 1.32055 1.32987 1.33216 1.33998 1.35227 1.35888 1.36688 1.39023 1.39179 1.39484 1.40308 1.41228 1.42666 1.43728 1.44482 1.46287 1.48346 1.49704 1.51535 1.53646 1.54819 1.58002 1.61473 1.61863 1.62336 1.63037 1.65925 1.68197 1.72428 1.73157 1.76869 1.79874 1.84659 1.88127 1.95434 1.99466 2.00348 2.01818 2.02138 2.03766 2.03983 2.05549 2.07648 2.23938 2.26224 2.27536 2.29008 2.30573 2.35764 2.36309 2.38329 2.39642 2.44761 2.57125 2.59480 2.60900 2.61030 2.63110 2.70167 2.70733 2.75692 2.76948 2.80323 2.83367 2.87225 3.07372 3.09091 3.09803 3.10750 3.12067 3.12883 3.16282 3.16379 3.18428 3.20692 3.21762 3.26195 3.28876 3.29793 3.30469 3.32250 3.33572 3.46152 3.60908 3.67344 3.70538 3.70998 3.73692 3.77152 3.79176 3.79675 3.80278 3.81437 3.82535 3.83309 3.87125 3.87631 3.89603 3.90887 3.91621 3.92656 3.93074 3.95894 3.97140 4.08449 4.23717 4.25153 4.38564 4.63922 4.64809 4.97297 4.99045 5.00867 5.01789 5.03120 5.06663 5.34576 5.38937 5.39343 5.40123 5.47314 5.54834 5.63772 5.64350 5.65668 5.67406 5.68675 5.79181 6.29325 6.30945 6.32328 6.38564 6.39303 6.43185 6.43239 6.58643 6.65006 14.54588 49.87434 49.88319 49.88782 49.92333 49.93272 49.94923 66.82172 66.83235 66.83984 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 B F F F O H H H H H O H O H H H O H O H O H 1.010802 -0.431913 -0.445173 -0.433827 -0.897677 0.578146 0.582385 0.405230 0.320319 0.349901 -0.759543 0.323428 -0.770964 0.470987 0.452052 0.325431 -0.734695 0.406256 -0.722170 0.314804 -0.669155 0.325375 -0.00000 7.6592 2.1230 2.2722 8.2664 -77.1449 -50.9315 -58.7770 6.4806 10.2199 -0.6857 -14.8605 11.3530 3.5075 6.4806 10.2199 -0.6857 50.4340 39.4191 44.3667 0.0720 2.3658 4.0674 19.0862 11.4952 -1.4877 16.5722 -1476.4988 -648.1027 -429.5261 -23.3201 19.7399 141.6970 -27.9747 69.3172 -14.2151 -393.7653 -259.8400 -218.9300 46.1811 21.4223 -11.8257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Electronic spectrum 6Agua-BF3 CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.59174 RMSD=8.592e-09 PG=C01 [X(B1F3H12O6)] 0 1.8613225996 0.2511288374 0.0548012071 0 2.4479467266 -0.8190963002 0.7328135456 0 1.069293006 1.0162806065 0.9545727712 0 2.8215203487 1.0846760985 -0.5242437801 0 1.0054363684 -0.3102395636 -1.0336576909 0 0.4778938753 -1.1621836865 -0.7995888109 0 0.3941897889 0.3606864154 -1.5163804031 0 -2.4422271281 1.1080235088 0.1258374247 0 -1.9063736293 -2.4793834934 2.202208746 0 -1.7879613822 1.1818080459 2.4429200188 0 -0.5342553012 1.309316255 -2.2560930574 0 -0.168935245 2.2034300883 -2.2389496522 0 -0.2773436133 -2.4491975721 -0.5432980467 0 -0.937736968 -2.3309778512 0.1857067471 0 -1.3778029693 1.3538390837 -1.738590996 0 0.343244945 -3.1194315246 -0.2287324177 0 -2.1267243695 -2.011281458 1.3872622783 0 -1.973221171 -1.0616053649 1.5841451552 0 -2.7960801709 1.3334154662 -0.7617365835 0 -3.3622332189 0.5899490165 -1.0043918859 0 -1.6000184796 0.6755591631 1.6422219653 0 -0.6489425724 0.7916478392 1.4684085429 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8613,.2511,.0548;2.4479,-.8191,.7328;1.0693,1.0163,.9546;2.8215,1.0847,-.5242;1.0054,-.3102,-1.0337;.4779,-1.1622,-.7996;.3942,.3607,-1.5164;-2.4422,1.108,.1258;-1.9064,-2.4794,2.2022;-1.788,1.1818,2.4429;-.5343,1.3093,-2.2561;-.1689,2.2034,-2.2389;-.2773,-2.4492,-.5433;-.9377,-2.331,.1857;-1.3778,1.3538,-1.7386;.3432,-3.1194,-.2287;-2.1267,-2.0113,1.3873;-1.9732,-1.0616,1.5841;-2.7961,1.3334,-.7617;-3.3622,.5899,-1.0044;-1.6,.6756,1.6422;-.6489,.7916,1.4684; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF58 water 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 668.1773175399 22 22 22 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) -0.0208261425 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396141 0.000000 1.422096 2.306181 0.000000 1.397166 2.311731 2.293878 0.000000 1.494128 2.336705 2.390982 2.345944 0.000000 2.154370 2.519340 2.858766 3.258340 1.029028 0.000000 2.152462 3.266294 2.644084 2.720373 1.028001 1.685209 0.000000 4.388605 5.291126 3.609154 5.303790 3.904137 3.812789 3.361644 0.000000 5.124704 4.886285 4.757190 6.518362 4.863605 4.053460 5.214067 4.179467 0.000000 4.459434 4.987083 3.225908 5.482775 4.702751 4.598071 4.594789 2.408813 3.671006 0.000000 3.492676 4.728343 3.600779 3.782988 2.547147 3.042066 1.519567 3.058507 6.009443 4.865055 0.000000 3.632454 4.981477 3.625068 3.624176 3.024965 3.717190 2.057892 3.458322 6.683661 5.058148 0.966019 0.000000 3.496195 3.422411 4.008315 4.700169 2.541873 1.514092 3.048491 4.217616 3.192563 4.937982 4.138369 4.953174 0.000000 3.810400 3.748062 3.977872 5.128619 3.057148 2.083482 3.451983 3.754172 2.241999 4.261169 4.401923 5.199122 0.990729 0.000000 3.863180 5.046370 3.654498 4.379658 2.990973 3.264308 2.043450 2.160907 5.522942 4.205099 0.990638 1.559976 4.135556 4.180246 0.000000 3.707510 3.262803 4.362508 4.889141 2.996325 2.043239 3.711045 5.075032 3.373414 5.493672 4.949142 5.712806 0.966072 1.560235 5.025120 0.000000 4.774774 4.772549 4.423560 6.141981 4.308692 3.505328 4.518006 3.379467 0.965304 3.380088 5.180383 5.894586 2.709067 1.720358 4.653588 3.152806 0.000000 4.331961 4.508914 3.737762 5.660510 4.036068 3.420566 4.152205 2.655921 1.548085 2.409298 4.737016 5.341531 3.054084 2.153872 4.150840 3.589873 0.981942 0.000000 4.850719 5.862321 4.241156 5.628118 4.150551 4.116838 3.419578 0.981734 4.910599 3.362902 2.711002 3.137033 4.549715 4.216499 1.722258 5.474240 4.031530 3.452011 0.000000 5.340620 6.225872 4.863921 6.222066 4.459567 4.225931 3.798079 1.546684 4.671468 3.835699 3.175170 3.784786 4.354947 3.978232 2.249564 5.300162 3.743380 3.370091 0.965481 0.000000 3.831570 4.409880 2.777441 4.940744 3.862710 3.695600 3.748704 1.787670 3.218867 0.965778 4.090765 4.409749 4.036096 3.405777 3.455335 4.656039 2.749825 1.777750 2.764481 3.180770 0.000000 2.931190 3.567397 1.807435 4.012560 3.195538 3.198598 3.191053 2.262401 3.580397 1.548955 3.762053 3.996003 3.832509 3.388144 3.336487 4.377358 3.169674 2.280714 3.142811 3.676598 0.973773 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.8269,.1513,.2931;-2.1715,1.5042,.3083;-1.0203,-.1537,1.4238;-2.9571,-.67,.3084;-1.0679,-.1137,-.9663;-.4087,.6201,-1.2594;-.6209,-1.0368,-1.0362;2.2996,-1.3094,.606;2.5215,2.8601,.422;1.9731,-.0287,2.6199;.0662,-2.3838,-1.1861;-.4039,-3.0497,-.6677;.5327,1.6848,-1.7816;1.2684,1.8505,-1.1391;.9614,-2.3021,-.77;.0528,2.5204,-1.8517;2.5639,2.0016,-.0172;2.3199,1.3456,.6716;2.4938,-2.0293,-.0326;3.1102,-1.6441,-.668;1.7406,.0034,1.683;.7676,-.0107,1.6475; 0.9106255 0.6190270 0.5158721 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= 498 RedAO= T EigKep= 5.37D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.596464884043 -783.629982533960 -0.033517649917 -783.630137062956 -0.000154528996 -783.630293241269 -0.000156178312 -783.630302181392 -0.000008940124 -783.630302987284 -0.000000805891 -783.630303020934 -0.000000033650 -783.630303029533 -0.000000008599 -783.630303029533 0.000000000000 -783.630303029590 -0.000000000058 -783.630303030 10 7.809568351063e+02 -3.195526718882e+03 9.627717639982e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886804258 LenY= 1886492336 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. PT2610.600S Wed Oct 12 15:33:29 2022 -24.65207 -24.64673 -24.64512 -19.16147 -19.14156 -19.13543 -19.13533 -19.12770 -19.12761 -6.85943 -1.20368 -1.16108 -1.15878 -1.06172 -1.03317 -1.02724 -1.01962 -1.00982 -1.00603 -0.59155 -0.58212 -0.55470 -0.54407 -0.54122 -0.53694 -0.53222 -0.52605 -0.50792 -0.49720 -0.44063 -0.43410 -0.42478 -0.42206 -0.41924 -0.40335 -0.40084 -0.39848 -0.38854 -0.38154 -0.37527 -0.36847 -0.33946 -0.33786 -0.33455 -0.32775 -0.32636 -0.00595 0.02195 0.02378 0.03062 0.06075 0.06786 0.07234 0.08851 0.10918 0.11427 0.13051 0.13120 0.13308 0.14131 0.14754 0.15535 0.16352 0.17528 0.17658 0.18629 0.19235 0.19972 0.20077 0.20525 0.21637 0.22069 0.22904 0.23155 0.23690 0.24199 0.24672 0.25820 0.26778 0.27246 0.27506 0.27804 0.28287 0.28472 0.29455 0.29672 0.30043 0.30655 0.31830 0.32331 0.33692 0.34572 0.36128 0.36723 0.37664 0.38450 0.39344 0.41416 0.42531 0.43635 0.44648 0.45941 0.46969 0.47629 0.48855 0.49914 0.51634 0.52100 0.52434 0.54000 0.54263 0.54610 0.56171 0.57823 0.58589 0.58652 0.60403 0.61004 0.62054 0.62810 0.63869 0.64985 0.65534 0.66392 0.68030 0.69224 0.71682 0.72520 0.74071 0.75935 0.76885 0.79570 0.80650 0.81204 0.82448 0.83539 0.84785 0.85073 0.87235 0.87996 0.88906 0.89807 0.91730 0.92578 0.93477 0.93820 0.94326 0.96483 0.97714 0.98473 0.99653 1.00056 1.01199 1.02433 1.03252 1.04021 1.04639 1.05732 1.07778 1.08655 1.08871 1.09728 1.10657 1.11849 1.11974 1.13424 1.14236 1.14600 1.15055 1.16944 1.17598 1.18730 1.20815 1.21927 1.22758 1.24266 1.25707 1.26570 1.26850 1.27542 1.28059 1.29231 1.30459 1.31644 1.32671 1.33768 1.34323 1.34836 1.35574 1.36173 1.37115 1.37910 1.38877 1.40021 1.40882 1.41314 1.42921 1.44104 1.45071 1.48517 1.50372 1.51621 1.52503 1.53685 1.55000 1.55620 1.56343 1.58000 1.59132 1.59794 1.60522 1.61622 1.63187 1.64507 1.65279 1.67037 1.67373 1.70077 1.70977 1.74051 1.76309 1.76945 1.79868 1.81447 1.83028 1.85995 1.87977 1.90095 1.92951 1.98976 2.02048 2.03197 2.05659 2.10367 2.11783 2.15132 2.18126 2.24835 2.26446 2.27451 2.29032 2.32546 2.32593 2.36744 2.39176 2.54020 2.55894 2.60621 2.63954 2.69237 2.70026 2.71494 2.74255 2.75874 2.78243 2.81152 2.82135 2.82758 2.83588 2.85798 2.87504 2.95650 2.98269 3.05196 3.08435 3.11973 3.14055 3.14340 3.17741 3.19599 3.22634 3.26208 3.28084 3.28753 3.29009 3.29911 3.31888 3.35516 3.36466 3.37453 3.39685 3.41214 3.42117 3.43083 3.45767 3.46465 3.48222 3.49348 3.50409 3.52569 3.56102 3.57871 3.59397 3.60399 3.65677 3.67821 3.75269 3.78177 3.81164 3.83392 3.84168 3.87899 3.99965 4.01316 4.03197 4.03959 4.04599 4.10141 4.11388 4.14980 4.16957 4.18609 4.22073 4.22459 4.24278 4.30657 4.31579 4.33202 4.35688 4.37283 4.44838 4.61534 4.62736 4.63692 4.64276 4.64332 4.64663 4.65272 4.65796 4.66699 4.68106 4.70396 4.71987 4.73878 4.76226 4.76856 4.79031 4.81872 4.82995 4.84077 4.85799 4.86650 4.89592 4.91518 4.94738 4.96194 4.98583 5.00834 5.03529 5.04743 5.06410 5.07906 5.11854 5.14408 5.14565 5.15345 5.16111 5.17712 5.19806 5.21022 5.21828 5.26334 5.26815 5.28162 5.28783 5.29746 5.30787 5.32405 5.34738 5.35481 5.37618 5.41191 5.41461 5.43790 5.44633 5.45578 5.46188 5.49644 5.50720 5.55831 5.56267 5.57449 5.58500 5.58871 5.61762 5.63631 5.64871 5.66812 5.68844 5.70472 5.71053 5.71600 5.75464 5.79395 5.79446 5.81954 5.85533 5.88380 5.91573 5.95777 6.07348 6.35730 6.39417 6.45761 6.47691 6.50599 6.56400 6.64172 6.64459 6.64741 6.65020 6.67129 6.70925 6.72292 6.73878 6.74910 6.78344 6.86985 6.89372 6.91342 6.94903 6.95534 6.95599 6.97510 6.99092 6.99707 7.00213 7.01338 7.02741 7.04704 7.07508 7.12091 7.15965 7.17796 7.21194 7.35102 7.36192 7.39614 7.43050 7.43637 7.65157 8.02676 8.03898 14.37501 14.39015 14.39490 14.39926 14.40383 14.41239 14.41960 14.42251 14.42899 14.43603 14.43881 14.44483 14.45255 14.45728 14.46125 14.47801 14.50442 14.58754 14.66739 14.66813 14.67478 14.67875 14.68840 14.78033 14.93559 15.03966 15.04343 15.06484 15.06612 15.06896 15.97367 19.32169 19.33311 19.35257 19.35785 19.37053 19.37100 19.38831 19.39036 19.44247 19.44640 19.47038 19.55776 19.57063 19.60393 19.64279 50.01058 50.01301 50.02219 50.03033 50.07087 50.11171 66.97849 67.06314 67.07284 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 B F F F O H H H H H O H O H H H O H O H O H 1.303418 -0.437723 -0.537041 -0.479506 -1.204241 0.704848 0.692386 0.467771 0.296203 0.314001 -0.823889 0.296283 -0.826139 0.525692 0.524313 0.296318 -0.793466 0.469625 -0.783214 0.293443 -0.682519 0.383440 -0.00000 7.6741 1.9437 2.0420 8.1755 -76.3026 -50.6216 -58.1293 6.3085 9.9214 -0.7226 -14.6181 11.0629 3.5552 6.3085 9.9214 -0.7226 50.9863 37.4031 42.6829 0.7431 2.1587 3.5157 18.9300 10.9932 -1.9659 15.9195 -1466.9020 -646.0578 -425.5415 -22.5892 17.4469 137.1579 -27.1779 67.9502 -13.8623 -389.2963 -258.5082 -217.3768 44.2728 20.8955 -11.6410 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Single Point 6Agua-BF3 CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.630303 RMSD=2.685e-09 Dipole=-2.7849795,-0.5818664,1.5003984 Quadrupole=-12.6058423,6.7206209,5.8852214,-2.8389364,-6.0212254,-3.0665466 PG=C01 [X(B1F3H12O6)] 0 1.8613225996 0.2511288374 0.0548012071 0 2.4479467266 -0.8190963002 0.7328135456 0 1.069293006 1.0162806065 0.9545727712 0 2.8215203487 1.0846760985 -0.5242437801 0 1.0054363684 -0.3102395636 -1.0336576909 0 0.4778938753 -1.1621836865 -0.7995888109 0 0.3941897889 0.3606864154 -1.5163804031 0 -2.4422271281 1.1080235088 0.1258374247 0 -1.9063736293 -2.4793834934 2.202208746 0 -1.7879613822 1.1818080459 2.4429200188 0 -0.5342553012 1.309316255 -2.2560930574 0 -0.168935245 2.2034300883 -2.2389496522 0 -0.2773436133 -2.4491975721 -0.5432980467 0 -0.937736968 -2.3309778512 0.1857067471 0 -1.3778029693 1.3538390837 -1.738590996 0 0.343244945 -3.1194315246 -0.2287324177 0 -2.1267243695 -2.011281458 1.3872622783 0 -1.973221171 -1.0616053649 1.5841451552 0 -2.7960801709 1.3334154662 -0.7617365835 0 -3.3622332189 0.5899490165 -1.0043918859 0 -1.6000184796 0.6755591631 1.6422219653 0 -0.6489425724 0.7916478392 1.4684085429