Gaussian 16 GINC-CIBELES2-064 LAMSABHI Optimization 9Agua-BF3 CONF133 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1192,-1.4517,-.7453;.8749,-2.4719,-1.2429;-.5596,-.771,-1.7626;-.8137,-1.9177,.2035;1.0298,-.4964,-.0118;.5736,.2851,.5224;1.8326,-.1,-.5349;.569,.5722,4.3651;.8237,2.8242,-1.4086;.3216,-2.5029,2.2028;2.9063,.696,-1.1485;2.5482,1.63,-1.1238;.0363,1.373,1.2849;-.8782,1.5645,.9889;3.0989,.4851,-2.0644;-.0064,1.0639,2.2272;1.6628,2.9778,-.9185;1.399,2.9695,.0071;.011,.2389,3.6607;.3681,-.6437,3.4211;1.0386,-2.0947,2.6973;1.6526,-1.8191,2.0103;-3.327,-.6658,-.3819;-3.2643,-.7984,-1.3317;-2.6282,-1.2328,-.028;-2.4119,1.7738,.1445;-2.8105,.8855,-.0384;-3.1042,2.3168,.5262;-.6737,2.241,-2.101;-.5617,1.3037,-2.2867;-1.3655,2.2646,-1.4229; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212097/Gau-6383.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212097/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF133 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF133 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 14 16 17 19 20 21 23 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 21 12 15 17 14 16 26 19 18 20 21 22 24 25 27 27 28 30 31 1.3636 1.3997 1.4098 1.5099 1.0508 1.0369 1.4331 1.4707 0.9584 0.9837 1.7499 0.9619 1.0006 0.9594 1.6256 0.9801 0.9925 1.7633 1.6541 0.9625 0.9818 1.7547 0.9617 0.961 0.967 1.6708 0.9906 0.9591 0.9621 0.9689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 16 10 10 20 24 24 25 14 14 27 9 9 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 16 20 20 20 22 22 25 27 27 27 28 28 30 31 31 111.5536 111.4113 108.4434 109.2078 109.7429 106.3371 117.1074 117.6279 107.9591 103.5095 115.2025 107.494 109.7173 106.5512 107.8997 105.7946 104.1217 105.2778 118.009 106.2736 103.9252 106.1513 103.3165 107.5579 103.5126 108.1279 104.226 109.3861 120.298 106.8956 107.5459 109.021 104.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 17 11 13 13 19 23 5 5 17 11 13 13 19 23 6 7 9 12 14 16 20 27 6 7 9 12 14 16 20 27 13 11 29 17 26 19 21 26 13 11 29 17 26 19 21 26 9 9 2 3 1 4 3 1 9 9 2 3 1 4 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.8435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.8726 169.391 168.741 170.293 169.2402 170.3971 174.2441 183.8856 172.6569 174.8175 172.21 186.5651 174.2627 175.413 179.4973 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 6 6 16 16 12 12 18 18 8 8 16 16 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 26 26 26 26 29 29 29 29 21 21 21 21 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 8 20 8 20 27 28 27 28 30 31 30 31 10 22 10 22 14 28 14 28 -173.1083 55.6763 64.8092 -66.4062 -53.1894 175.5952 110.9677 -5.1032 -21.9696 -138.0405 -20.1625 96.9881 116.0222 -126.8271 -57.6323 50.1476 62.1191 169.899 114.8218 -0.4803 -130.1416 114.5563 41.2693 167.3964 -73.6666 52.4606 7.9928 118.0645 -99.9416 10.1301 163.4433 -88.1034 -73.3263 35.1271 -110.1267 117.569 -1.4205 -133.7248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1091.9239232421 31 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= 394 RedAO= T EigKep= 1.57D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 43 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00165 0.00250 0.00266 0.00335 0.00453 0.00556 0.00573 0.00672 0.00864 0.01295 0.01514 0.01707 0.01838 0.01962 0.02073 0.02304 0.02520 0.02550 0.02793 0.03023 0.03521 0.03732 0.03816 0.04313 0.04720 0.04856 0.05308 0.05812 0.06007 0.06112 0.06459 0.06752 0.06846 0.07262 0.07657 0.07767 0.08062 0.08494 0.08851 0.09644 0.10066 0.10476 0.11440 0.12031 0.12239 0.12911 0.13241 0.13794 0.14678 0.15532 0.15947 0.16449 0.17006 0.17169 0.20205 0.22009 0.25139 0.26327 0.27380 0.32964 0.37828 0.38936 0.40394 0.42105 0.45541 0.47082 0.48099 0.49743 0.50771 0.51067 0.52317 0.52835 0.53915 0.54065 0.55114 0.55215 0.55257 0.55469 0.55620 0.55743 0.55982 0.58742 1.29612 1.70199 2.03767 4.79250 -6.62192710e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.58232 2.65551 2.71229 2.84364 1.94412 1.93469 2.86352 2.88452 1.81498 1.85822 3.39372 1.83501 1.88422 1.81728 3.17299 1.85351 1.86512 3.39608 3.22875 1.83029 1.85680 3.34309 1.81888 1.81975 1.83737 3.21580 1.87180 1.81821 1.82926 1.83645 1.96470 1.95413 1.89790 1.88446 1.92237 1.83601 2.02501 2.02673 1.90057 1.77669 2.10939 1.89014 1.95448 1.86855 1.86823 1.85589 1.80334 1.85464 2.29893 1.87979 1.90585 1.89491 1.83350 2.08587 1.83067 2.01049 1.86229 1.90087 2.11072 1.87024 1.89588 1.89092 1.81619 3.13568 2.97358 2.92803 2.90403 2.97668 2.88473 2.91898 2.96694 3.20104 3.00439 3.00334 2.92503 3.23096 3.10968 3.15743 3.12740 -3.02365 0.99319 1.09899 -1.16735 -0.92761 3.08923 1.89775 -0.16792 -0.37830 -2.44397 -0.30076 1.75163 2.03266 -2.19814 -1.09378 0.77141 1.09119 2.95638 2.13349 -0.23808 -2.11989 1.79173 0.72660 2.92855 -1.30310 0.89886 0.32619 2.24445 -1.56458 0.35368 3.13523 -1.09858 -0.56151 1.48787 -2.17158 1.78615 -0.18604 -2.51149 -0.00002 -0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00003 0.00006 0.00001 0.00003 -0.00005 -0.00010 0.00015 0.00001 -0.00003 0.00023 0.00001 -0.00003 0.00001 0.00022 -0.00002 0.00002 0.00014 -0.00028 -0.00001 -0.00001 0.00016 -0.00001 0.00000 0.00000 -0.00006 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00003 -0.00000 -0.00000 -0.00005 0.00007 0.00002 0.00004 -0.00004 0.00016 -0.00012 -0.00006 -0.00005 -0.00001 0.00022 0.00004 -0.00020 -0.00040 0.00003 0.00009 -0.00005 0.00008 0.00030 -0.00002 -0.00068 0.00002 -0.00021 0.00012 -0.00002 0.00019 -0.00020 -0.00000 0.00016 -0.00008 -0.00024 -0.00004 -0.00008 0.00004 0.00025 0.00014 0.00005 -0.00018 0.00007 0.00006 0.00009 0.00021 0.00016 -0.00020 -0.00010 -0.00026 -0.00012 -0.00028 -0.00009 -0.00025 0.00010 0.00021 -0.00005 0.00006 -0.00015 -0.00026 0.00007 -0.00004 0.00008 0.00013 0.00021 0.00026 -0.00014 0.00014 -0.00024 0.00004 0.00027 0.00016 0.00039 0.00028 -0.00007 -0.00009 0.00011 0.00009 0.00079 0.00114 0.00038 0.00073 0.00054 0.00048 0.00021 0.00015 -0.00002 -0.00004 0.00005 0.00007 -0.00001 0.00003 0.00003 -0.00006 -0.00000 0.00000 0.00007 0.00001 0.00005 0.00000 -0.00012 0.00002 0.00003 -0.00006 0.00007 0.00001 0.00002 -0.00014 0.00000 0.00000 0.00001 0.00005 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00014 0.00003 0.00019 0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00006 0.00002 -0.00012 0.00019 -0.00002 -0.00023 0.00001 0.00011 0.00018 0.00009 0.00003 0.00003 -0.00006 -0.00007 0.00001 -0.00000 0.00001 -0.00001 -0.00007 -0.00012 0.00028 -0.00032 -0.00018 0.00006 0.00017 0.00004 0.00005 -0.00000 -0.00002 -0.00010 0.00018 0.00018 0.00022 0.00013 0.00018 0.00017 0.00021 0.00007 -0.00002 0.00013 0.00003 0.00001 0.00011 -0.00002 0.00009 -0.00008 -0.00011 0.00008 0.00004 -0.00044 -0.00018 -0.00015 0.00011 -0.00010 0.00007 -0.00020 -0.00003 0.00016 0.00013 0.00019 0.00015 0.00037 0.00026 0.00006 -0.00005 -0.00007 -0.00014 0.00008 0.00000 -0.00006 -0.00000 0.00011 0.00008 0.00002 -0.00002 -0.00007 0.00009 0.00000 -0.00002 0.00030 0.00002 0.00002 0.00002 0.00010 0.00000 0.00005 0.00008 -0.00020 0.00001 0.00001 0.00003 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00003 0.00002 0.00004 -0.00003 0.00001 -0.00007 0.00005 0.00003 0.00002 -0.00004 0.00030 -0.00009 0.00012 -0.00002 -0.00004 0.00023 0.00002 -0.00022 -0.00046 0.00005 -0.00003 0.00014 0.00006 0.00006 -0.00001 -0.00058 0.00020 -0.00012 0.00015 0.00002 0.00013 -0.00027 0.00001 0.00016 -0.00007 -0.00025 -0.00011 -0.00020 0.00032 -0.00007 -0.00004 0.00011 -0.00001 0.00010 0.00011 0.00009 0.00019 0.00006 -0.00002 0.00007 -0.00004 0.00001 -0.00010 0.00008 -0.00003 0.00017 0.00018 0.00008 0.00009 -0.00014 -0.00015 0.00005 0.00005 0.00001 0.00002 0.00028 0.00030 -0.00059 -0.00004 -0.00040 0.00015 0.00017 0.00023 0.00018 0.00024 0.00009 0.00004 0.00030 0.00025 0.00116 0.00140 0.00043 0.00067 0.00047 0.00034 0.00029 0.00016 2.58226 2.65551 2.71239 2.84372 1.94414 1.93467 2.86345 2.88461 1.81498 1.85819 3.39402 1.83503 1.88424 1.81729 3.17309 1.85351 1.86517 3.39617 3.22854 1.83029 1.85680 3.34312 1.81888 1.81976 1.83737 3.21579 1.87183 1.81822 1.82926 1.83646 1.96473 1.95415 1.89794 1.88443 1.92238 1.83595 2.02506 2.02676 1.90059 1.77665 2.10969 1.89005 1.95460 1.86853 1.86819 1.85611 1.80337 1.85442 2.29847 1.87984 1.90582 1.89506 1.83356 2.08593 1.83065 2.00992 1.86248 1.90075 2.11087 1.87026 1.89601 1.89065 1.81620 3.13584 2.97351 2.92778 2.90393 2.97648 2.88505 2.91891 2.96691 3.20115 3.00438 3.00344 2.92514 3.23106 3.10987 3.15749 3.12738 -3.02358 0.99315 1.09900 -1.16746 -0.92753 3.08919 1.89792 -0.16774 -0.37822 -2.44388 -0.30090 1.75148 2.03271 -2.19809 -1.09377 0.77143 1.09147 2.95668 2.13290 -0.23812 -2.12028 1.79188 0.72678 2.92879 -1.30291 0.89910 0.32628 2.24448 -1.56428 0.35393 3.13639 -1.09718 -0.56108 1.48854 -2.17111 1.78649 -0.18575 -2.51133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000008 0.001434 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.284210e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 14 16 17 19 20 21 23 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 21 12 15 17 14 16 26 19 18 20 21 22 24 25 27 27 28 30 31 1.3665 1.4052 1.4353 1.5048 1.0288 1.0238 1.5153 1.5264 0.9604 0.9833 1.7959 0.971 0.9971 0.9617 1.6791 0.9808 0.987 1.7971 1.7086 0.9685 0.9826 1.7691 0.9625 0.963 0.9723 1.7017 0.9905 0.9622 0.968 0.9718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 16 10 10 20 24 24 25 14 14 27 9 9 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 16 20 20 20 22 22 25 27 27 27 28 28 30 31 31 112.569 111.9634 108.7418 107.9717 110.1438 105.1957 116.0246 116.1231 108.8945 101.7967 120.8589 108.2973 111.9832 107.0599 107.0418 106.3344 103.3239 106.2628 131.7188 107.7041 109.197 108.5706 105.0516 119.5114 104.8894 115.1927 106.7011 108.9116 120.9353 107.1569 108.6259 108.3415 104.0599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 17 11 13 13 19 23 5 5 17 11 13 13 19 6 7 9 12 14 16 20 27 6 7 9 12 14 16 20 13 11 29 17 26 19 21 26 13 11 29 17 26 19 21 9 9 2 3 1 4 3 1 9 9 2 3 1 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.6611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.3737 167.7637 166.3889 170.5514 165.283 167.2454 169.9934 183.4061 172.1387 172.0785 167.5921 185.1206 178.1718 180.9073 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 6 6 16 16 12 12 18 18 8 8 16 16 24 24 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 26 26 26 26 29 29 29 29 21 21 21 21 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 8 20 8 20 27 28 27 28 30 31 30 31 10 22 10 22 14 28 14 -173.2425 56.9055 62.9676 -66.8844 -53.1483 176.9997 108.7331 -9.6211 -21.6748 -140.029 -17.2324 100.361 116.4627 -125.9439 -62.6688 44.1987 62.5204 169.3879 122.2399 -13.6409 -121.4606 102.6587 41.6312 167.7937 -74.6619 51.5006 18.6891 128.5973 -89.6438 20.2644 179.6352 -62.944 -32.1723 85.2485 -124.4222 102.339 -10.659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0337103919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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2.727751 2.584036 1.028783 0.000000 2.160831 2.637189 2.753982 3.277735 1.023792 1.669937 0.000000 5.653513 6.549249 6.490705 5.051453 4.752443 4.090292 5.392814 0.000000 4.268985 5.236050 3.729200 5.113981 3.541386 3.101495 3.207223 6.359161 0.000000 2.838223 3.361498 4.019317 1.867291 2.924785 3.038179 3.874354 3.841470 6.083094 0.000000 3.557850 3.800583 3.818769 4.778966 2.536238 2.921890 1.526424 6.372480 3.038526 5.357308 0.000000 3.913185 4.429335 3.934051 5.045547 2.841053 2.894208 1.986569 6.286920 2.171388 5.697941 0.997087 0.000000 3.510236 4.725513 3.770025 3.561036 2.543091 1.515308 3.014196 3.435735 3.019464 3.777824 3.897119 3.519667 0.000000 3.675776 5.000954 3.649760 3.576112 3.065658 2.090673 3.611001 3.915428 3.066558 4.074959 4.525773 4.075973 0.980833 0.000000 3.901643 3.916671 3.995445 5.248961 3.184667 3.700445 2.181884 7.306494 3.445464 6.000720 0.961661 1.587778 4.741675 5.280119 0.000000 3.950264 5.101385 4.443828 3.718937 2.982464 2.036615 3.573821 2.454745 3.978403 3.461161 4.542037 4.271184 0.986977 1.582268 5.436825 0.000000 4.550019 5.434261 4.285835 5.411954 3.529633 3.082752 3.062155 6.043653 0.983326 6.118707 2.644218 1.679073 2.964919 3.287946 3.190876 3.823060 0.000000 4.417848 5.422247 4.335187 5.063119 3.275379 2.604096 3.032466 5.121612 1.531007 5.560902 2.981514 2.160605 2.148654 2.574183 3.720883 2.936658 0.968546 0.000000 4.773106 5.742327 5.564759 4.149093 3.961029 3.270906 4.683665 0.960444 5.670227 3.119116 5.778009 5.693761 2.674645 3.104234 6.686710 1.708578 5.458015 4.564174 0.000000 4.333406 5.157057 5.303344 3.606031 3.671193 3.204659 4.475179 1.569035 5.981895 2.273057 5.704291 5.782820 3.064074 3.521120 6.566985 2.233547 5.802505 4.986453 0.982575 0.000000 3.667780 4.119241 4.887373 2.819698 3.448720 3.469663 4.318519 3.268914 6.557149 0.971047 5.709972 6.052900 4.023615 4.444203 6.424384 3.499455 6.467650 5.827070 2.735958 1.769087 0.000000 3.767725 3.939294 5.108352 3.211285 3.450812 3.681630 4.173653 3.748272 6.762011 1.534533 5.468942 5.944019 4.450275 5.006004 6.141418 3.994266 6.586209 6.013782 3.330688 2.394504 0.962511 0.000000 3.578633 4.669736 3.169947 2.797301 4.392658 4.112078 5.212635 6.091982 5.418674 4.112798 6.494876 6.379855 4.237236 3.570947 6.921574 4.522636 6.058308 5.716824 5.168874 5.027426 4.920120 5.631621 0.000000 3.747612 4.697248 3.067215 3.200402 4.761444 4.617090 5.483706 6.992045 5.603747 4.752016 6.686194 6.592518 4.896386 4.235217 6.988288 5.300378 6.335678 6.131774 6.054797 5.880020 5.627764 6.260215 0.962972 0.000000 2.767130 3.816247 2.663948 1.841829 3.660848 3.516668 4.540323 5.647327 5.289682 3.230965 5.917384 5.926594 3.911068 3.444263 6.358610 4.148429 5.830259 5.474953 4.708551 4.422575 4.094596 4.746561 0.972292 1.534221 0.000000 4.308101 5.662162 3.783456 4.054034 4.265403 3.493261 4.836220 5.316093 3.696641 5.007009 5.744051 5.247274 2.766939 1.797130 6.321503 3.270677 4.296396 3.844791 4.489637 4.843729 5.558686 6.242934 2.682644 3.210657 3.058409 0.000000 3.945599 5.258491 3.426313 3.488822 4.220741 3.603283 4.915469 5.501504 4.295571 4.586479 5.996778 5.641469 3.203446 2.316178 6.525885 3.614644 4.930681 4.517487 4.615880 4.791810 5.238291 5.959407 1.701726 2.284353 2.189110 0.990515 0.000000 5.240906 6.596282 4.723914 4.872902 5.169615 4.342779 5.744485 5.564218 4.376723 5.684939 6.608764 6.052815 3.407258 2.435815 7.206831 3.762895 4.946362 4.450700 4.825743 5.290211 6.164232 6.912326 3.189878 3.732010 3.722169 0.962156 1.571346 0.000000 3.904396 4.962986 2.880493 4.591868 3.821791 3.467105 3.803264 6.914063 1.795878 5.976512 4.107733 3.515537 3.510391 3.108934 4.342805 4.467569 2.758987 3.033246 6.080753 6.288930 6.648711 6.995683 4.189124 4.165161 4.261787 2.860789 3.226264 3.590472 0.000000 3.094568 4.086179 1.955927 3.878946 3.275989 3.137454 3.317164 6.869866 2.296229 5.405983 3.823436 3.454516 3.561774 3.241261 3.996299 4.479951 3.150113 3.399900 5.987081 6.043296 6.153862 6.456327 3.756854 3.651886 3.688997 3.083578 3.173047 3.939079 0.968003 0.000000 4.037925 5.246956 3.103361 4.422347 3.980075 3.439254 4.179547 6.453884 2.295207 5.730559 4.708413 4.113500 3.178345 2.545020 5.077448 4.058980 3.173616 3.169193 5.614985 5.888770 6.381630 6.849984 3.595754 3.695906 3.807604 1.934571 2.391469 2.624101 0.971807 1.529216 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3422,-.9701,-1.3492;-.5134,-2.1347,-2.0432;.6561,-.1524,-1.9055;-1.5539,-.204,-1.279;-.0031,-1.3034,.0785;.044,-.5076,.7289;.8196,-1.8962,.2198;-2.7468,.3243,3.6011;3.0264,.3185,.9347;-2.873,-.7627,-.0812;2.1151,-2.5678,.6675;2.6059,-1.8065,1.0843;.1335,.6086,1.7497;.2188,1.4886,1.3251;2.6981,-2.9896,.0295;-.7164,.6108,2.2516;2.9595,-.2874,1.7062;2.1575,.0141,2.158;-2.3473,.4624,2.7386;-2.8272,-.1021,2.0932;-3.3852,-1.035,.6975;-3.3236,-1.9954,.7139;-1.0854,2.4955,-1.843;-.6352,2.5156,-2.694;-1.3672,1.5717,-1.7312;.4904,2.9284,.2844;-.1126,2.8761,-.4996;.4147,3.8184,.6419;2.7122,1.3177,-.5241;2.1921,.7947,-1.1509;2.1186,2.0455,-.2742; 0.4528044 0.3918396 0.3749428 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.62D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 2.86425879e-02 3.83098603e-01 1.20648389e+00 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 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.003356550 0.000639093 0.000835045 0.006242727 -0.005196999 -0.002849240 -0.004392742 0.007105451 -0.004578134 -0.005666096 0.000244785 0.006921402 0.002251917 0.001268880 0.002952324 0.001039193 -0.003432722 -0.002618800 -0.003991644 -0.002770910 0.001196224 0.001222064 0.000948438 0.003683594 -0.001629536 0.000387961 -0.000761846 -0.003705419 -0.002406933 -0.003366773 0.001657260 0.000204422 0.000627973 0.000607912 0.000241914 -0.001058821 0.000572779 0.002698272 0.000340781 -0.001208451 0.000818487 0.000067256 0.001972586 -0.000664139 -0.002881960 -0.000740842 0.000949591 -0.000713152 0.002110835 0.001034476 -0.000769287 -0.001503361 0.000185157 0.003574697 -0.001528782 0.001233696 -0.000882403 0.001239204 -0.002535478 0.000532505 -0.000378782 0.001170013 0.003946278 0.002499318 0.001059094 -0.003735930 -0.001299468 0.002182511 0.001237362 -0.000284154 -0.000964388 -0.003515823 0.003957303 -0.003379677 0.001483692 0.003656149 0.001458164 -0.001419777 -0.002026727 -0.001360098 0.000090257 -0.002510197 0.001973871 0.001159316 0.001891548 0.003505768 -0.000849738 -0.000299523 -0.006158620 -0.001033273 -0.003111621 -0.000440079 0.002386252 0.007105451 0.002594927 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.98895909680 -1012.98895997278 -0.000000875977 -1012.98895997794 -0.000000005161 -1012.98895998106 -0.000000003117 -1012.98895998145 -0.000000000392 -1012.98895998147 -0.000000000015 -1012.98895998 6 1.009880227884e+03 -4.581340591807e+03 1.468620187766e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT36215.100S Fri Sep 30 00:25:09 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 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.926650 -0.288744 -0.416745 -0.444595 -1.031109 0.556656 0.604707 0.280539 0.366309 0.253129 -0.717259 0.424371 -0.868778 0.432888 0.285954 0.476416 -0.599238 0.259895 -0.689041 0.405832 -0.488280 0.270254 -0.519372 0.257087 0.285664 -0.799192 0.435311 0.307022 -0.573844 0.266960 0.340555 -0.00000 -24.67499 -24.66060 -24.64949 -19.18072 -19.15918 -19.15509 -19.14883 -19.14813 -19.14724 -19.14229 -19.12584 -19.12289 -6.88238 -1.22140 -1.18013 -1.17169 -1.08225 -1.05477 -1.04402 -1.03986 -1.03771 -1.03371 -1.02315 -1.01927 -1.00580 -0.61346 -0.60175 -0.57678 -0.57004 -0.56755 -0.56573 -0.56039 -0.55616 -0.54847 -0.53201 -0.53083 -0.52006 -0.51084 -0.46685 -0.45439 -0.45024 -0.43894 -0.43054 -0.42742 -0.42164 -0.41443 -0.40843 -0.40474 -0.40055 -0.39156 -0.38708 -0.38540 -0.37470 -0.35621 -0.35164 -0.34915 -0.34711 -0.34515 -0.33621 -0.32571 -0.31577 -0.02273 0.00015 0.00696 0.01698 0.03364 0.05375 0.05815 0.06239 0.07667 0.08911 0.09733 0.10201 0.11201 0.11735 0.12178 0.12790 0.13263 0.13876 0.13983 0.15158 0.15336 0.15661 0.16883 0.17079 0.17235 0.17805 0.18186 0.18272 0.19177 0.19605 0.20683 0.21206 0.21352 0.21969 0.22243 0.22844 0.23169 0.24027 0.24264 0.24361 0.24913 0.25477 0.25789 0.26297 0.26608 0.26947 0.27278 0.27784 0.28136 0.28706 0.29502 0.30222 0.30454 0.32294 0.32367 0.32863 0.33039 0.33966 0.34809 0.35619 0.36628 0.36866 0.38863 0.39887 0.41332 0.42668 0.43482 0.45277 0.45685 0.46886 0.48238 0.48522 0.49415 0.49819 0.51348 0.52612 0.53383 0.54156 0.54230 0.55366 0.56070 0.56727 0.57622 0.58444 0.59247 0.59398 0.60753 0.61078 0.62809 0.63770 0.65515 0.66224 0.67008 0.69946 0.71616 0.77662 0.90301 0.93216 0.93276 0.94402 0.96055 0.96604 0.96817 0.97518 0.98467 0.99447 0.99921 1.00972 1.01612 1.02361 1.03353 1.03829 1.04546 1.05078 1.05629 1.06768 1.07381 1.07509 1.07948 1.08322 1.10573 1.11107 1.12368 1.18526 1.19584 1.21464 1.23401 1.23738 1.26609 1.26949 1.28158 1.29448 1.29721 1.31097 1.31714 1.32585 1.33726 1.34460 1.35000 1.36394 1.37211 1.37705 1.38641 1.39306 1.39814 1.40216 1.41138 1.43106 1.43380 1.43975 1.44556 1.45069 1.46470 1.46613 1.47716 1.48507 1.48689 1.51997 1.52336 1.53909 1.55488 1.57083 1.59064 1.59472 1.60866 1.61656 1.62838 1.65421 1.66461 1.67946 1.69138 1.70667 1.71373 1.73416 1.74060 1.76909 1.78201 1.79386 1.80809 1.85138 1.89265 1.93384 1.96786 1.99590 2.01442 2.01761 2.02233 2.03982 2.05436 2.10516 2.12300 2.16918 2.20486 2.21420 2.24447 2.26622 2.27213 2.29830 2.31082 2.32955 2.33476 2.35783 2.36496 2.39960 2.41511 2.43454 2.44943 2.49615 2.50305 2.53362 2.54290 2.62039 2.62664 2.66995 2.67618 2.68135 2.70008 2.70498 2.75182 2.75811 2.78944 2.84403 2.88140 2.91166 3.06441 3.08633 3.09013 3.10208 3.10457 3.10803 3.11707 3.12084 3.12775 3.13920 3.14347 3.15018 3.15842 3.16962 3.17552 3.20685 3.23033 3.27178 3.27651 3.29175 3.29773 3.30452 3.31132 3.32383 3.35693 3.36816 3.45511 3.64118 3.66033 3.67742 3.68237 3.70368 3.71356 3.71605 3.73640 3.76451 3.79182 3.80314 3.80488 3.81453 3.81913 3.83636 3.85655 3.86262 3.88122 3.88708 3.89358 3.89967 3.91341 3.92225 3.93432 3.94571 3.95347 3.97158 4.07163 4.23425 4.25612 4.38662 4.63644 4.65109 4.94518 4.96787 4.98440 4.98949 4.99661 5.00640 5.03694 5.05760 5.11689 5.32338 5.36609 5.37206 5.38208 5.40943 5.42268 5.43045 5.47367 5.54865 5.60594 5.62083 5.63602 5.64253 5.65466 5.65524 5.66658 5.71079 5.76541 6.32845 6.34825 6.37811 6.39356 6.43188 6.44736 6.56678 6.62527 6.67834 14.54961 49.85865 49.86434 49.87606 49.89014 49.89604 49.90861 49.92332 49.94114 49.96496 66.82635 66.83264 66.84825 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.898488 -0.272037 -0.389735 -0.444750 -0.893867 0.518431 0.567005 0.297787 0.352650 0.284668 -0.693695 0.400038 -0.859238 0.420157 0.284776 0.471619 -0.598890 0.276620 -0.707954 0.408649 -0.561087 0.263953 -0.559905 0.263937 0.294946 -0.779057 0.426027 0.307673 -0.576232 0.269804 0.329222 -0.00000 -6.18488053e-01 6.04641195e-01 6.66021699e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5720 1.5368 1.6929 2.7747 -91.0695 -70.2495 -77.3549 0.2674 -10.8224 -2.5626 -11.5116 9.3085 2.2031 0.2674 -10.8224 -2.5626 -27.1164 38.9710 18.2984 12.1595 -49.0520 0.0573 -39.2313 26.8222 5.1505 17.9219 -1982.7789 -1104.5164 -981.2507 -47.9977 -117.1179 37.3078 52.8903 -140.9650 -60.5925 -458.3951 -461.8113 -420.9850 29.6513 -37.4398 14.5054 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.98896 4.392E-9 1.078E-5 5.2859368,-9.5127116,4.2267748,-6.0114489,3.1518683,4.0129038 C01[X(B1F3H18O9)] -0.4281693 0.2410365 0.9748209 0.000017235 -0.000007018 -0.000040874 -0.000012278 0.000013652 0.000011454 0.000004328 -0.000010097 0.000013178 -0.000019356 -0.000005736 0.000008618 0.000000189 0.000001678 0.000012089 0.000001913 0.000004632 0.000002308 0.000010160 0.000016645 0.000004922 0.000003194 0.000008969 -0.000009561 0.000003123 0.000005347 0.000008155 -0.000001438 -0.000005750 -0.000001156 -0.000000211 -0.000032806 -0.000015377 -0.000011227 0.000023416 0.000010078 0.000013437 -0.000008302 -0.000030415 -0.000010638 0.000012074 0.000002679 0.000009085 0.000006681 0.000002910 -0.000004034 -0.000005012 0.000019424 0.000001569 -0.000003091 -0.000010899 -0.000001633 -0.000006471 0.000000997 -0.000005175 -0.000002365 0.000008888 0.000001004 -0.000016602 0.000004645 0.000004395 0.000019204 -0.000001760 -0.000005804 0.000001986 0.000005627 0.000015254 -0.000004723 0.000011269 0.000002482 0.000005883 -0.000002294 -0.000005066 -0.000008647 -0.000001352 0.000005379 0.000000226 0.000011093 -0.000014066 0.000004065 -0.000011443 -0.000000678 -0.000000883 -0.000004529 -0.000007530 -0.000009845 -0.000015692 0.000001561 0.000000452 0.000001924 0.000004830 0.000002439 0.000005095 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2831,-1.3891,-.8106;1.03,-2.4155,-1.3168;-.4422,-.7091,-1.8037;-.6464,-1.8418,.1849;1.1975,-.4346,-.0915;.7384,.3264,.4267;1.9654,-.0433,-.644;.461,.5355,4.5022;.7314,2.8108,-1.4298;.0178,-2.2403,1.884;3.0243,.8198,-1.325;2.6058,1.724,-1.2868;.1407,1.4755,1.2131;-.7923,1.6456,.9628;3.2909,.6487,-2.233;.141,1.2074,2.163;1.5532,2.9787,-.9166;1.2761,2.8385,.0008;.0988,.34,3.6345;.2564,-.6126,3.4526;.4442,-2.2281,2.7563;1.3274,-2.5806,2.6078;-3.1834,-.7322,-.2119;-3.424,-.9361,-1.1218;-2.3727,-1.2431,-.0474;-2.4203,1.8034,.2184;-2.8029,.899,.0885;-3.1021,2.3436,.6298;-.7879,2.1344,-2.1075;-.6695,1.1833,-2.2429;-1.4787,2.1916,-1.4263; Gaussian 16 GINC-CIBELES2-064 LAMSABHI Optimization 9Agua-BF3 CONF133 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2831,-1.3891,-.8106;1.03,-2.4155,-1.3168;-.4422,-.7091,-1.8037;-.6464,-1.8418,.1849;1.1975,-.4346,-.0915;.7384,.3264,.4267;1.9654,-.0433,-.644;.461,.5355,4.5022;.7314,2.8108,-1.4298;.0178,-2.2403,1.884;3.0243,.8198,-1.325;2.6058,1.724,-1.2868;.1407,1.4755,1.2131;-.7923,1.6456,.9628;3.2909,.6486,-2.233;.141,1.2074,2.163;1.5532,2.9787,-.9166;1.2761,2.8385,.0008;.0988,.34,3.6345;.2564,-.6126,3.4526;.4442,-2.2281,2.7563;1.3274,-2.5806,2.6078;-3.1834,-.7322,-.2119;-3.424,-.9361,-1.1218;-2.3727,-1.2431,-.0474;-2.4203,1.8034,.2184;-2.8029,.899,.0885;-3.1021,2.3436,.6298;-.7879,2.1344,-2.1075;-.6695,1.1833,-2.2429;-1.4787,2.1916,-1.4263; Optimization 9Agua-BF3 CONF133 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF133/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 14 16 17 19 20 21 23 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 21 12 15 17 14 16 26 19 18 20 21 22 24 25 27 27 28 30 31 1.3665 1.4052 1.4353 1.5048 1.0288 1.0238 1.5153 1.5264 0.9604 0.9833 1.7959 0.971 0.9971 0.9617 1.6791 0.9808 0.987 1.7971 1.7086 0.9685 0.9826 1.7691 0.9625 0.963 0.9723 1.7017 0.9905 0.9622 0.968 0.9718 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 16 10 10 20 24 24 25 14 14 27 9 9 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 16 20 20 20 22 22 25 27 27 27 28 28 30 31 31 112.569 111.9634 108.7418 107.9717 110.1438 105.1957 116.0246 116.1231 108.8945 101.7967 120.8589 108.2973 111.9832 107.0599 107.0418 106.3344 103.3239 106.2628 131.7188 107.7041 109.197 108.5706 105.0516 119.5114 104.8894 115.1927 106.7011 108.9116 120.9353 107.1569 108.6259 108.3415 104.0599 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 17 11 13 13 19 23 5 5 17 11 13 13 19 23 6 7 9 12 14 16 20 27 6 7 9 12 14 16 20 27 13 11 29 17 26 19 21 26 13 11 29 17 26 19 21 26 9 9 2 3 1 4 3 1 9 9 2 3 1 4 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.6611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.3737 167.7637 166.3889 170.5514 165.283 167.2454 169.9934 183.4061 172.1387 172.0785 167.5921 185.1206 178.1718 180.9073 179.1871 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 6 6 16 16 12 12 18 18 8 8 16 16 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 26 26 26 26 29 29 29 29 21 21 21 21 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 8 20 8 20 27 28 27 28 30 31 30 31 10 22 10 22 14 28 14 28 -173.2425 56.9055 62.9676 -66.8844 -53.1483 176.9997 108.7331 -9.6211 -21.6748 -140.029 -17.2324 100.361 116.4627 -125.9439 -62.6688 44.1987 62.5204 169.3879 122.2399 -13.6409 -121.4606 102.6587 41.6312 167.7937 -74.6619 51.5006 18.6891 128.5973 -89.6438 20.2644 179.6352 -62.944 -32.1723 85.2485 -124.4222 102.339 -10.659 -143.8978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00108 0.00119 0.00144 0.00258 0.00284 0.00342 0.00527 0.00539 0.00620 0.00736 0.00870 0.00976 0.01048 0.01195 0.01254 0.01450 0.01466 0.01527 0.01544 0.01641 0.01688 0.01776 0.01866 0.02017 0.02047 0.02224 0.02287 0.02418 0.02437 0.02569 0.02711 0.02843 0.02983 0.03068 0.03220 0.03645 0.04097 0.04160 0.04868 0.05102 0.05518 0.06068 0.06513 0.06986 0.07405 0.07587 0.07843 0.08217 0.09066 0.09555 0.09720 0.10341 0.11640 0.13834 0.14957 0.17033 0.19467 0.20964 0.22100 0.27718 0.29422 0.31340 0.35496 0.36944 0.38728 0.41257 0.42557 0.44680 0.44882 0.46936 0.47122 0.48869 0.49149 0.49358 0.49984 0.51084 0.51427 0.53754 0.53908 0.54018 0.54148 0.54585 1.15805 1.32950 1.89973 2.69159 Angle between quadratic step and forces= 82.26 degrees. 1 2 3 0.00246728 0.00001999 0.00000000 0.00001062 0.00000294 0.00000294 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.58232 2.65551 2.71229 2.84364 1.94412 1.93469 2.86352 2.88452 1.81498 1.85822 3.39372 1.83501 1.88422 1.81728 3.17299 1.85351 1.86512 3.39608 3.22875 1.83029 1.85680 3.34309 1.81888 1.81975 1.83737 3.21580 1.87180 1.81821 1.82926 1.83645 1.96470 1.95413 1.89790 1.88446 1.92237 1.83601 2.02501 2.02673 1.90057 1.77669 2.10939 1.89014 1.95448 1.86855 1.86823 1.85589 1.80334 1.85464 2.29893 1.87979 1.90585 1.89491 1.83350 2.08587 1.83067 2.01049 1.86229 1.90087 2.11072 1.87024 1.89588 1.89092 1.81619 3.13568 2.97358 2.92803 2.90403 2.97668 2.88473 2.91898 2.96694 3.20104 3.00439 3.00334 2.92503 3.23096 3.10968 3.15743 3.12740 -3.02365 0.99319 1.09899 -1.16735 -0.92761 3.08923 1.89775 -0.16792 -0.37830 -2.44397 -0.30076 1.75163 2.03266 -2.19814 -1.09378 0.77141 1.09119 2.95638 2.13349 -0.23808 -2.11989 1.79173 0.72660 2.92855 -1.30310 0.89886 0.32619 2.24445 -1.56458 0.35368 3.13523 -1.09858 -0.56151 1.48787 -2.17158 1.78615 -0.18604 -2.51149 -0.00002 -0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00004 0.00020 -0.00000 0.00002 -0.00002 -0.00030 0.00004 0.00002 -0.00003 0.00055 0.00002 0.00007 -0.00002 -0.00032 0.00003 0.00017 -0.00024 -0.00049 0.00003 0.00004 -0.00027 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00005 -0.00003 0.00011 -0.00010 0.00003 -0.00007 -0.00004 0.00014 0.00002 0.00001 0.00108 0.00010 0.00063 0.00022 0.00003 0.00009 -0.00003 -0.00031 -0.00414 -0.00017 -0.00103 0.00137 0.00021 0.00162 -0.00009 -0.00082 0.00061 0.00001 0.00046 0.00007 -0.00014 -0.00074 0.00007 -0.00002 -0.00009 -0.00025 -0.00007 -0.00041 0.00132 -0.00029 -0.00056 0.00013 -0.00015 -0.00026 0.00002 0.00002 0.00036 0.00051 -0.00021 0.00044 0.00030 0.00028 0.00014 0.00042 0.00029 -0.00002 -0.00075 -0.00007 -0.00080 -0.00038 0.00018 -0.00018 0.00038 -0.00026 -0.00037 0.00111 0.00100 -0.01037 -0.00180 -0.00922 -0.00065 -0.00014 0.00037 -0.00070 -0.00019 0.00066 0.00033 0.00104 0.00071 0.01207 0.01455 0.00369 0.00617 0.00125 0.00050 0.00099 0.00024 -0.00011 -0.00004 0.00020 -0.00000 0.00002 -0.00002 -0.00030 0.00004 0.00002 -0.00003 0.00055 0.00002 0.00007 -0.00002 -0.00032 0.00003 0.00017 -0.00024 -0.00049 0.00003 0.00004 -0.00027 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00005 -0.00003 0.00011 -0.00010 0.00003 -0.00007 -0.00004 0.00014 0.00002 0.00001 0.00108 0.00010 0.00063 0.00022 0.00003 0.00009 -0.00003 -0.00031 -0.00414 -0.00018 -0.00105 0.00136 0.00020 0.00162 -0.00009 -0.00082 0.00061 0.00001 0.00046 0.00007 -0.00014 -0.00074 0.00007 -0.00002 -0.00009 -0.00025 -0.00007 -0.00041 0.00132 -0.00029 -0.00056 0.00013 -0.00015 -0.00026 0.00002 0.00002 0.00035 0.00052 -0.00021 0.00044 0.00030 0.00028 0.00014 0.00042 0.00029 -0.00002 -0.00075 -0.00007 -0.00080 -0.00038 0.00018 -0.00018 0.00038 -0.00026 -0.00037 0.00111 0.00100 -0.01037 -0.00180 -0.00921 -0.00065 -0.00014 0.00037 -0.00070 -0.00019 0.00066 0.00033 0.00104 0.00071 0.01207 0.01456 0.00368 0.00617 0.00125 0.00050 0.00099 0.00024 2.58220 2.65547 2.71249 2.84364 1.94414 1.93467 2.86322 2.88456 1.81500 1.85819 3.39426 1.83503 1.88429 1.81726 3.17267 1.85354 1.86528 3.39584 3.22826 1.83032 1.85684 3.34282 1.81884 1.81976 1.83736 3.21580 1.87181 1.81821 1.82926 1.83645 1.96475 1.95410 1.89802 1.88436 1.92240 1.83594 2.02497 2.02687 1.90059 1.77670 2.11046 1.89025 1.95511 1.86877 1.86826 1.85598 1.80332 1.85433 2.29478 1.87961 1.90480 1.89628 1.83370 2.08749 1.83058 2.00967 1.86289 1.90088 2.11118 1.87031 1.89574 1.89017 1.81626 3.13566 2.97350 2.92778 2.90397 2.97627 2.88605 2.91869 2.96638 3.20117 3.00424 3.00308 2.92505 3.23098 3.11004 3.15794 3.12719 -3.02322 0.99349 1.09927 -1.16721 -0.92719 3.08951 1.89773 -0.16867 -0.37837 -2.44477 -0.30114 1.75181 2.03248 -2.19776 -1.09404 0.77104 1.09229 2.95737 2.12312 -0.23988 -2.12910 1.79108 0.72646 2.92893 -1.30380 0.89866 0.32684 2.24478 -1.56354 0.35440 -3.13588 -1.08402 -0.55783 1.49403 -2.17033 1.78665 -0.18505 -2.51125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000008 0.016089 0.002467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.535607e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1089.8844582782 31 31 31 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) -0.0332421030 0.000000 1.366503 0.000000 1.405236 2.305644 0.000000 1.435281 2.322602 2.297682 0.000000 1.504790 2.335190 2.386526 2.335950 0.000000 2.163623 3.262262 2.727751 2.584036 1.028783 0.000000 2.160831 2.637189 2.753982 3.277735 1.023792 1.669937 0.000000 5.653513 6.549249 6.490705 5.051453 4.752443 4.090292 5.392814 0.000000 4.268985 5.236050 3.729200 5.113981 3.541386 3.101495 3.207223 6.359161 0.000000 2.838223 3.361498 4.019317 1.867291 2.924785 3.038179 3.874354 3.841470 6.083094 0.000000 3.557850 3.800583 3.818769 4.778966 2.536238 2.921890 1.526424 6.372480 3.038526 5.357308 0.000000 3.913185 4.429335 3.934051 5.045547 2.841053 2.894208 1.986569 6.286920 2.171388 5.697941 0.997087 0.000000 3.510236 4.725513 3.770025 3.561036 2.543091 1.515308 3.014196 3.435735 3.019464 3.777824 3.897119 3.519667 0.000000 3.675776 5.000954 3.649760 3.576112 3.065658 2.090673 3.611001 3.915428 3.066558 4.074959 4.525773 4.075973 0.980833 0.000000 3.901643 3.916671 3.995445 5.248961 3.184667 3.700445 2.181884 7.306494 3.445464 6.000720 0.961661 1.587778 4.741675 5.280119 0.000000 3.950264 5.101385 4.443828 3.718937 2.982464 2.036615 3.573821 2.454745 3.978403 3.461161 4.542037 4.271184 0.986977 1.582268 5.436825 0.000000 4.550019 5.434261 4.285835 5.411954 3.529633 3.082752 3.062155 6.043653 0.983326 6.118707 2.644218 1.679073 2.964919 3.287946 3.190876 3.823060 0.000000 4.417848 5.422247 4.335187 5.063119 3.275379 2.604096 3.032466 5.121612 1.531007 5.560902 2.981514 2.160605 2.148654 2.574183 3.720883 2.936658 0.968546 0.000000 4.773106 5.742327 5.564759 4.149093 3.961029 3.270906 4.683665 0.960444 5.670227 3.119116 5.778009 5.693761 2.674645 3.104234 6.686710 1.708578 5.458015 4.564174 0.000000 4.333406 5.157057 5.303344 3.606031 3.671193 3.204659 4.475179 1.569035 5.981895 2.273057 5.704291 5.782820 3.064074 3.521120 6.566985 2.233547 5.802505 4.986453 0.982575 0.000000 3.667780 4.119241 4.887373 2.819698 3.448720 3.469663 4.318519 3.268914 6.557149 0.971047 5.709972 6.052900 4.023615 4.444203 6.424384 3.499455 6.467650 5.827070 2.735958 1.769087 0.000000 3.767725 3.939294 5.108352 3.211285 3.450812 3.681630 4.173653 3.748272 6.762011 1.534533 5.468942 5.944019 4.450275 5.006004 6.141418 3.994266 6.586209 6.013782 3.330688 2.394504 0.962511 0.000000 3.578633 4.669736 3.169947 2.797301 4.392658 4.112078 5.212635 6.091982 5.418674 4.112798 6.494876 6.379855 4.237236 3.570947 6.921574 4.522636 6.058308 5.716824 5.168874 5.027426 4.920120 5.631621 0.000000 3.747612 4.697248 3.067215 3.200402 4.761444 4.617090 5.483706 6.992045 5.603747 4.752016 6.686194 6.592518 4.896386 4.235217 6.988288 5.300378 6.335678 6.131774 6.054797 5.880020 5.627764 6.260215 0.962972 0.000000 2.767130 3.816247 2.663948 1.841829 3.660848 3.516668 4.540323 5.647327 5.289682 3.230965 5.917384 5.926594 3.911068 3.444263 6.358610 4.148429 5.830259 5.474953 4.708551 4.422575 4.094596 4.746561 0.972292 1.534221 0.000000 4.308101 5.662162 3.783456 4.054034 4.265403 3.493261 4.836220 5.316093 3.696641 5.007009 5.744051 5.247274 2.766939 1.797130 6.321503 3.270677 4.296396 3.844791 4.489637 4.843729 5.558686 6.242934 2.682644 3.210657 3.058409 0.000000 3.945599 5.258491 3.426313 3.488822 4.220741 3.603283 4.915469 5.501504 4.295571 4.586479 5.996778 5.641469 3.203446 2.316178 6.525885 3.614644 4.930681 4.517487 4.615880 4.791810 5.238291 5.959407 1.701726 2.284353 2.189110 0.990515 0.000000 5.240906 6.596282 4.723914 4.872902 5.169615 4.342779 5.744485 5.564218 4.376723 5.684939 6.608764 6.052815 3.407258 2.435815 7.206831 3.762895 4.946362 4.450700 4.825743 5.290211 6.164232 6.912326 3.189878 3.732010 3.722169 0.962156 1.571346 0.000000 3.904396 4.962986 2.880493 4.591868 3.821791 3.467105 3.803264 6.914063 1.795878 5.976512 4.107733 3.515537 3.510391 3.108934 4.342805 4.467569 2.758987 3.033246 6.080753 6.288930 6.648711 6.995683 4.189124 4.165161 4.261787 2.860789 3.226264 3.590472 0.000000 3.094568 4.086179 1.955927 3.878946 3.275989 3.137454 3.317164 6.869866 2.296229 5.405983 3.823436 3.454516 3.561774 3.241261 3.996299 4.479951 3.150113 3.399900 5.987081 6.043296 6.153862 6.456327 3.756854 3.651886 3.688997 3.083578 3.173047 3.939079 0.968003 0.000000 4.037925 5.246956 3.103361 4.422347 3.980075 3.439254 4.179547 6.453884 2.295207 5.730559 4.708413 4.113500 3.178345 2.545020 5.077448 4.058980 3.173616 3.169193 5.614985 5.888770 6.381630 6.849984 3.595754 3.695906 3.807604 1.934571 2.391469 2.624101 0.971807 1.529216 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3422,-.9701,-1.3492;-.5134,-2.1347,-2.0432;.6561,-.1524,-1.9055;-1.5539,-.204,-1.279;-.0031,-1.3034,.0785;.044,-.5076,.7289;.8196,-1.8962,.2198;-2.7468,.3243,3.6011;3.0264,.3185,.9347;-2.873,-.7627,-.0812;2.1151,-2.5678,.6675;2.6059,-1.8065,1.0843;.1335,.6086,1.7497;.2188,1.4886,1.3251;2.6981,-2.9896,.0295;-.7164,.6108,2.2516;2.9595,-.2874,1.7062;2.1575,.0141,2.158;-2.3473,.4624,2.7386;-2.8272,-.1021,2.0932;-3.3852,-1.035,.6975;-3.3236,-1.9954,.7139;-1.0854,2.4955,-1.843;-.6352,2.5156,-2.694;-1.3672,1.5717,-1.7312;.4904,2.9284,.2844;-.1126,2.8761,-.4996;.4147,3.8184,.6419;2.7122,1.3177,-.5241;2.1921,.7947,-1.1509;2.1186,2.0455,-.2742; 0.4528044 0.3918396 0.3749428 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= 394 RedAO= T EigKep= 1.62D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.98895998150 -1012.98895998 1 1.009880227769e+03 -4.581340563656e+03 1.468620159730e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.68% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.39D+01 1.04D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 3.16D+00 1.86D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.74D-02 1.74D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.19D-04 9.45D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.37D-07 3.91D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.12D-10 1.10D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.56D-13 3.28D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.50D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.846 -0.739 94.963 0.512 2.240 90.890 106.163 -0.296 112.554 -1.323 3.795 109.257 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9888.200S Fri Sep 30 00:45:46 2022 -24.67499 -24.66060 -24.64949 -19.18072 -19.15918 -19.15509 -19.14883 -19.14813 -19.14724 -19.14229 -19.12584 -19.12289 -6.88238 -1.22140 -1.18013 -1.17169 -1.08225 -1.05477 -1.04402 -1.03986 -1.03771 -1.03371 -1.02315 -1.01927 -1.00580 -0.61346 -0.60175 -0.57678 -0.57004 -0.56755 -0.56573 -0.56039 -0.55616 -0.54847 -0.53201 -0.53083 -0.52006 -0.51084 -0.46685 -0.45439 -0.45024 -0.43894 -0.43054 -0.42742 -0.42164 -0.41443 -0.40843 -0.40474 -0.40055 -0.39156 -0.38708 -0.38540 -0.37470 -0.35621 -0.35164 -0.34915 -0.34711 -0.34515 -0.33621 -0.32571 -0.31577 -0.02273 0.00015 0.00696 0.01698 0.03364 0.05375 0.05815 0.06239 0.07667 0.08911 0.09733 0.10201 0.11201 0.11735 0.12178 0.12790 0.13263 0.13876 0.13983 0.15158 0.15336 0.15661 0.16883 0.17079 0.17235 0.17805 0.18186 0.18272 0.19177 0.19605 0.20683 0.21206 0.21352 0.21969 0.22243 0.22844 0.23169 0.24027 0.24264 0.24361 0.24913 0.25477 0.25789 0.26297 0.26608 0.26947 0.27278 0.27784 0.28136 0.28706 0.29502 0.30222 0.30454 0.32294 0.32367 0.32863 0.33039 0.33966 0.34809 0.35619 0.36628 0.36866 0.38863 0.39887 0.41332 0.42668 0.43482 0.45277 0.45685 0.46886 0.48238 0.48522 0.49415 0.49819 0.51348 0.52612 0.53383 0.54156 0.54230 0.55366 0.56070 0.56727 0.57622 0.58444 0.59247 0.59398 0.60753 0.61078 0.62809 0.63770 0.65515 0.66224 0.67008 0.69946 0.71616 0.77662 0.90301 0.93216 0.93276 0.94402 0.96055 0.96604 0.96817 0.97518 0.98467 0.99447 0.99921 1.00972 1.01612 1.02361 1.03353 1.03829 1.04546 1.05078 1.05629 1.06768 1.07381 1.07509 1.07948 1.08322 1.10573 1.11107 1.12368 1.18526 1.19584 1.21464 1.23401 1.23738 1.26609 1.26949 1.28158 1.29448 1.29721 1.31097 1.31714 1.32585 1.33726 1.34460 1.35000 1.36394 1.37211 1.37705 1.38641 1.39306 1.39814 1.40216 1.41138 1.43106 1.43380 1.43975 1.44556 1.45069 1.46470 1.46613 1.47716 1.48507 1.48689 1.51997 1.52336 1.53909 1.55488 1.57083 1.59064 1.59472 1.60866 1.61656 1.62838 1.65421 1.66461 1.67946 1.69138 1.70667 1.71373 1.73416 1.74060 1.76909 1.78201 1.79386 1.80809 1.85138 1.89265 1.93384 1.96786 1.99590 2.01442 2.01761 2.02233 2.03982 2.05436 2.10516 2.12300 2.16918 2.20486 2.21420 2.24447 2.26622 2.27213 2.29830 2.31082 2.32955 2.33476 2.35783 2.36496 2.39960 2.41511 2.43454 2.44943 2.49615 2.50305 2.53362 2.54290 2.62039 2.62664 2.66995 2.67618 2.68135 2.70008 2.70498 2.75182 2.75811 2.78944 2.84403 2.88140 2.91166 3.06441 3.08633 3.09013 3.10208 3.10457 3.10803 3.11707 3.12084 3.12775 3.13920 3.14347 3.15018 3.15842 3.16962 3.17552 3.20685 3.23033 3.27178 3.27651 3.29175 3.29773 3.30452 3.31132 3.32383 3.35693 3.36816 3.45511 3.64118 3.66033 3.67742 3.68237 3.70368 3.71356 3.71605 3.73640 3.76451 3.79182 3.80314 3.80488 3.81453 3.81913 3.83636 3.85655 3.86262 3.88122 3.88708 3.89358 3.89967 3.91341 3.92225 3.93432 3.94571 3.95347 3.97158 4.07163 4.23425 4.25612 4.38662 4.63644 4.65109 4.94518 4.96787 4.98440 4.98949 4.99661 5.00640 5.03694 5.05760 5.11689 5.32338 5.36609 5.37206 5.38208 5.40943 5.42268 5.43045 5.47367 5.54865 5.60594 5.62083 5.63602 5.64253 5.65466 5.65524 5.66658 5.71079 5.76541 6.32845 6.34825 6.37811 6.39356 6.43188 6.44736 6.56678 6.62527 6.67834 14.54961 49.85865 49.86434 49.87606 49.89014 49.89604 49.90861 49.92332 49.94114 49.96496 66.82635 66.83264 66.84825 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.898488 -0.272037 -0.389735 -0.444750 -0.893867 0.518431 0.567005 0.297787 0.352650 0.284669 -0.693695 0.400037 -0.859238 0.420156 0.284776 0.471619 -0.598890 0.276620 -0.707954 0.408649 -0.561087 0.263953 -0.559905 0.263937 0.294946 -0.779057 0.426027 0.307673 -0.576232 0.269804 0.329221 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.898488 -0.272037 -0.389735 -0.444750 0.191568 -0.008882 0.032537 0.030380 -0.001518 -0.012466 -0.001022 -0.045357 0.022793 0.00000 -6.18488139e-01 6.04640845e-01 6.66021312e-01 9.28463725e+01 -7.39095328e-01 9.49627270e+01 5.12136691e-01 2.23987491e+00 9.08901389e+01 -4.9167 -1.1367 0.0006 0.0007 0.0012 3.6208 27.7616 34.6039 41.9046 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7519 34.6034 41.9041 48.1815 54.8532 57.1912 64.4365 69.8592 79.5444 95.2915 95.6348 116.9269 137.4428 147.3598 158.0320 170.5510 179.4507 202.7683 214.8277 236.5610 239.7887 242.7291 262.1075 272.0302 292.9656 302.2017 303.2209 325.7422 341.3784 350.5705 359.5436 392.5917 399.7228 431.6213 454.0084 482.2329 486.4536 495.6973 508.8673 515.9699 532.4209 561.8980 618.8522 636.7272 666.2588 703.0230 721.9230 746.6563 763.1330 784.8397 828.3155 904.0083 943.0442 944.6042 989.8856 1006.3895 1078.0097 1150.9507 1218.2579 1349.7623 1640.4254 1649.5285 1658.3406 1661.2500 1673.1456 1688.6567 1695.2235 1718.2458 1781.0732 2590.0173 2768.9107 3211.5411 3313.8275 3387.6576 3470.4770 3481.1605 3519.7253 3685.9242 3688.5635 3715.9476 3766.9410 3786.3862 3871.9720 3877.0184 3879.5944 3881.9770 3899.3726 4.6690 5.9472 6.6958 4.7030 6.2556 6.0790 7.1778 6.5311 5.2158 7.0223 5.8681 4.8814 6.4593 1.9121 2.6388 5.3965 4.3172 4.8232 1.2454 5.5158 2.7999 1.4908 6.5270 5.8695 5.0853 3.8801 3.3802 1.3482 1.3964 1.1933 4.5807 1.6192 2.2165 1.0487 1.0653 1.3275 1.4507 5.1598 1.1198 2.8741 2.8799 1.1566 1.0848 1.0842 1.1087 1.0784 1.2522 4.1313 1.0816 1.0414 1.0576 1.1420 3.9300 1.1406 1.3327 2.8253 1.1032 4.1037 1.1535 1.2121 1.0812 1.0793 1.0756 1.0673 1.0726 1.0679 1.0765 1.0708 1.0628 1.1196 1.0544 1.0668 1.0665 1.0639 1.0635 1.0604 1.0705 1.0544 1.0556 1.0547 1.0661 1.0736 1.0710 1.0667 1.0724 1.0667 1.0683 0.0021 0.0042 0.0069 0.0064 0.0111 0.0117 0.0176 0.0188 0.0194 0.0376 0.0316 0.0393 0.0719 0.0245 0.0388 0.0925 0.0819 0.1168 0.0339 0.1819 0.0949 0.0517 0.2642 0.2559 0.2572 0.2088 0.1831 0.0843 0.0959 0.0864 0.3489 0.1470 0.2087 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geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2831,-1.3891,-.8106;1.03,-2.4155,-1.3168;-.4422,-.7091,-1.8037;-.6464,-1.8418,.1849;1.1975,-.4346,-.0915;.7384,.3264,.4267;1.9654,-.0433,-.644;.461,.5355,4.5022;.7314,2.8108,-1.4298;.0178,-2.2403,1.884;3.0243,.8198,-1.325;2.6058,1.724,-1.2868;.1407,1.4755,1.2131;-.7923,1.6456,.9628;3.2909,.6486,-2.233;.141,1.2074,2.163;1.5532,2.9787,-.9166;1.2761,2.8385,.0008;.0988,.34,3.6345;.2564,-.6126,3.4526;.4442,-2.2281,2.7563;1.3274,-2.5806,2.6078;-3.1834,-.7322,-.2119;-3.424,-.9361,-1.1218;-2.3727,-1.2431,-.0474;-2.4203,1.8034,.2184;-2.8029,.899,.0885;-3.1021,2.3436,.6298;-.7879,2.1344,-2.1075;-.6695,1.1833,-2.2429;-1.4787,2.1916,-1.4263; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF133 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1089.8844582782 31 31 31 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) -0.0332421030 0.000000 1.366503 0.000000 1.405236 2.305644 0.000000 1.435281 2.322602 2.297682 0.000000 1.504790 2.335190 2.386526 2.335950 0.000000 2.163623 3.262262 2.727751 2.584036 1.028783 0.000000 2.160831 2.637189 2.753982 3.277735 1.023792 1.669937 0.000000 5.653513 6.549249 6.490705 5.051453 4.752443 4.090292 5.392814 0.000000 4.268985 5.236050 3.729200 5.113981 3.541386 3.101495 3.207223 6.359161 0.000000 2.838223 3.361498 4.019317 1.867291 2.924785 3.038179 3.874354 3.841470 6.083094 0.000000 3.557850 3.800583 3.818769 4.778966 2.536238 2.921890 1.526424 6.372480 3.038526 5.357308 0.000000 3.913185 4.429335 3.934051 5.045547 2.841053 2.894208 1.986569 6.286920 2.171388 5.697941 0.997087 0.000000 3.510236 4.725513 3.770025 3.561036 2.543091 1.515308 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4.540323 5.647327 5.289682 3.230965 5.917384 5.926594 3.911068 3.444263 6.358610 4.148429 5.830259 5.474953 4.708551 4.422575 4.094596 4.746561 0.972292 1.534221 0.000000 4.308101 5.662162 3.783456 4.054034 4.265403 3.493261 4.836220 5.316093 3.696641 5.007009 5.744051 5.247274 2.766939 1.797130 6.321503 3.270677 4.296396 3.844791 4.489637 4.843729 5.558686 6.242934 2.682644 3.210657 3.058409 0.000000 3.945599 5.258491 3.426313 3.488822 4.220741 3.603283 4.915469 5.501504 4.295571 4.586479 5.996778 5.641469 3.203446 2.316178 6.525885 3.614644 4.930681 4.517487 4.615880 4.791810 5.238291 5.959407 1.701726 2.284353 2.189110 0.990515 0.000000 5.240906 6.596282 4.723914 4.872902 5.169615 4.342779 5.744485 5.564218 4.376723 5.684939 6.608764 6.052815 3.407258 2.435815 7.206831 3.762895 4.946362 4.450700 4.825743 5.290211 6.164232 6.912326 3.189878 3.732010 3.722169 0.962156 1.571346 0.000000 3.904396 4.962986 2.880493 4.591868 3.821791 3.467105 3.803264 6.914063 1.795878 5.976512 4.107733 3.515537 3.510391 3.108934 4.342805 4.467569 2.758987 3.033246 6.080753 6.288930 6.648711 6.995683 4.189124 4.165161 4.261787 2.860789 3.226264 3.590472 0.000000 3.094568 4.086179 1.955927 3.878946 3.275989 3.137454 3.317164 6.869866 2.296229 5.405983 3.823436 3.454516 3.561774 3.241261 3.996299 4.479951 3.150113 3.399900 5.987081 6.043296 6.153862 6.456327 3.756854 3.651886 3.688997 3.083578 3.173047 3.939079 0.968003 0.000000 4.037925 5.246956 3.103361 4.422347 3.980075 3.439254 4.179547 6.453884 2.295207 5.730559 4.708413 4.113500 3.178345 2.545020 5.077448 4.058980 3.173616 3.169193 5.614985 5.888770 6.381630 6.849984 3.595754 3.695906 3.807604 1.934571 2.391469 2.624101 0.971807 1.529216 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3422,-.9701,-1.3492;-.5134,-2.1347,-2.0432;.6561,-.1524,-1.9055;-1.5539,-.204,-1.279;-.0031,-1.3034,.0785;.044,-.5076,.7289;.8196,-1.8962,.2198;-2.7468,.3243,3.6011;3.0264,.3185,.9347;-2.873,-.7627,-.0812;2.1151,-2.5678,.6675;2.6059,-1.8065,1.0843;.1335,.6086,1.7497;.2188,1.4886,1.3251;2.6981,-2.9896,.0295;-.7164,.6108,2.2516;2.9595,-.2874,1.7062;2.1575,.0141,2.158;-2.3473,.4624,2.7386;-2.8272,-.1021,2.0932;-3.3852,-1.035,.6975;-3.3236,-1.9954,.7139;-1.0854,2.4955,-1.843;-.6352,2.5156,-2.694;-1.3672,1.5717,-1.7312;.4904,2.9284,.2844;-.1126,2.8761,-.4996;.4147,3.8184,.6419;2.7122,1.3177,-.5241;2.1921,.7947,-1.1509;2.1186,2.0455,-.2742; 0.4528044 0.3918396 0.3749428 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= 394 RedAO= T EigKep= 1.62D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.98895998151 -1012.98895998 1 1.009880226722e+03 -4.581340561330e+03 1.468620158451e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT91.100S Fri Sep 30 00:45:58 2022 -24.67499 -24.66060 -24.64949 -19.18072 -19.15918 -19.15509 -19.14883 -19.14813 -19.14724 -19.14229 -19.12584 -19.12289 -6.88238 -1.22140 -1.18013 -1.17169 -1.08225 -1.05477 -1.04402 -1.03986 -1.03771 -1.03371 -1.02315 -1.01927 -1.00580 -0.61346 -0.60175 -0.57678 -0.57004 -0.56755 -0.56573 -0.56039 -0.55616 -0.54847 -0.53201 -0.53083 -0.52006 -0.51084 -0.46685 -0.45439 -0.45024 -0.43894 -0.43054 -0.42742 -0.42164 -0.41443 -0.40843 -0.40474 -0.40055 -0.39156 -0.38708 -0.38540 -0.37470 -0.35621 -0.35164 -0.34915 -0.34711 -0.34515 -0.33621 -0.32571 -0.31577 -0.02273 0.00015 0.00696 0.01698 0.03364 0.05375 0.05815 0.06239 0.07667 0.08911 0.09733 0.10201 0.11201 0.11735 0.12178 0.12790 0.13263 0.13876 0.13983 0.15158 0.15336 0.15661 0.16883 0.17079 0.17235 0.17805 0.18186 0.18272 0.19177 0.19605 0.20683 0.21206 0.21352 0.21969 0.22243 0.22844 0.23169 0.24027 0.24264 0.24361 0.24913 0.25477 0.25789 0.26297 0.26608 0.26947 0.27278 0.27784 0.28136 0.28706 0.29502 0.30222 0.30454 0.32294 0.32367 0.32863 0.33039 0.33966 0.34809 0.35619 0.36628 0.36866 0.38863 0.39887 0.41332 0.42668 0.43482 0.45277 0.45685 0.46886 0.48238 0.48522 0.49415 0.49819 0.51348 0.52612 0.53383 0.54156 0.54230 0.55366 0.56070 0.56727 0.57622 0.58444 0.59247 0.59398 0.60753 0.61078 0.62809 0.63770 0.65515 0.66224 0.67008 0.69946 0.71616 0.77662 0.90301 0.93216 0.93276 0.94402 0.96055 0.96604 0.96817 0.97518 0.98467 0.99447 0.99921 1.00972 1.01612 1.02361 1.03353 1.03829 1.04546 1.05078 1.05629 1.06768 1.07381 1.07509 1.07948 1.08322 1.10573 1.11107 1.12368 1.18526 1.19584 1.21464 1.23401 1.23738 1.26609 1.26949 1.28158 1.29448 1.29721 1.31097 1.31714 1.32585 1.33726 1.34460 1.35000 1.36394 1.37211 1.37705 1.38641 1.39306 1.39814 1.40216 1.41138 1.43106 1.43380 1.43975 1.44556 1.45069 1.46470 1.46613 1.47716 1.48507 1.48689 1.51997 1.52336 1.53909 1.55488 1.57083 1.59064 1.59472 1.60866 1.61656 1.62838 1.65421 1.66461 1.67946 1.69138 1.70667 1.71373 1.73416 1.74060 1.76909 1.78201 1.79386 1.80809 1.85138 1.89265 1.93384 1.96786 1.99590 2.01442 2.01761 2.02233 2.03982 2.05436 2.10516 2.12300 2.16918 2.20486 2.21420 2.24447 2.26622 2.27213 2.29830 2.31082 2.32955 2.33476 2.35783 2.36496 2.39960 2.41511 2.43454 2.44943 2.49615 2.50305 2.53362 2.54290 2.62039 2.62664 2.66995 2.67618 2.68135 2.70008 2.70498 2.75182 2.75811 2.78944 2.84403 2.88140 2.91166 3.06441 3.08633 3.09013 3.10208 3.10457 3.10803 3.11707 3.12084 3.12775 3.13920 3.14347 3.15018 3.15842 3.16962 3.17552 3.20685 3.23033 3.27178 3.27651 3.29175 3.29773 3.30452 3.31132 3.32383 3.35693 3.36816 3.45511 3.64118 3.66033 3.67742 3.68237 3.70368 3.71356 3.71605 3.73640 3.76451 3.79182 3.80314 3.80488 3.81453 3.81913 3.83636 3.85655 3.86262 3.88122 3.88708 3.89358 3.89967 3.91341 3.92225 3.93432 3.94571 3.95347 3.97158 4.07163 4.23425 4.25612 4.38662 4.63644 4.65109 4.94518 4.96787 4.98440 4.98949 4.99661 5.00640 5.03694 5.05760 5.11689 5.32338 5.36609 5.37206 5.38208 5.40943 5.42268 5.43045 5.47367 5.54865 5.60594 5.62083 5.63602 5.64253 5.65466 5.65524 5.66658 5.71079 5.76541 6.32845 6.34825 6.37811 6.39356 6.43188 6.44736 6.56678 6.62527 6.67834 14.54961 49.85865 49.86434 49.87606 49.89014 49.89604 49.90861 49.92332 49.94114 49.96496 66.82635 66.83264 66.84825 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.898488 -0.272037 -0.389735 -0.444750 -0.893867 0.518431 0.567005 0.297787 0.352650 0.284668 -0.693696 0.400038 -0.859238 0.420157 0.284776 0.471619 -0.598890 0.276620 -0.707954 0.408649 -0.561087 0.263953 -0.559905 0.263937 0.294946 -0.779057 0.426027 0.307673 -0.576232 0.269804 0.329222 -0.00000 -1.5720 1.5368 1.6929 2.7747 -91.0695 -70.2495 -77.3549 0.2674 -10.8224 -2.5626 -11.5115 9.3085 2.2031 0.2674 -10.8224 -2.5626 -27.1164 38.9710 18.2984 12.1595 -49.0520 0.0573 -39.2313 26.8222 5.1505 17.9219 -1982.7789 -1104.5165 -981.2508 -47.9978 -117.1179 37.3078 52.8903 -140.9650 -60.5925 -458.3951 -461.8113 -420.9850 29.6513 -37.4398 14.5054 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-064 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF133 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.98896 RMSD=1.683e-09 Dipole=-0.4281695,0.2410366,0.9748208 Quadrupole=5.285936,-9.5127117,4.2267758,-6.0114478,3.1518673,4.0129037 PG=C01 [X(B1F3H18O9)] 0 0.2830993788 -1.3891455587 -0.8106051793 0 1.0299536071 -2.4154725538 -1.316760254 0 -0.4421623734 -0.7090785803 -1.8036775095 0 -0.6464415925 -1.8417968519 0.1849302548 0 1.1975136493 -0.4346387845 -0.0914704153 0 0.7384349068 0.3263579313 0.4267228287 0 1.9654161215 -0.0433144617 -0.6440479673 0 0.461024258 0.5355104135 4.5022331376 0 0.7314269495 2.8108384434 -1.4297731723 0 0.0178395728 -2.2402998608 1.8839598404 0 3.0243205114 0.8197800685 -1.3250478297 0 2.6057755215 1.7239595432 -1.2868081869 0 0.1407025972 1.4754576874 1.2131352591 0 -0.7922559532 1.6456396191 0.9628153494 0 3.2909063127 0.6486503303 -2.2330343085 0 0.1410404036 1.2073929291 2.163011153 0 1.5532453492 2.9787105988 -0.9165827968 0 1.2760886869 2.8384968602 0.000807889 0 0.0988141704 0.3400299457 3.6344521511 0 0.2563820944 -0.6126220655 3.4525745279 0 0.4442021231 -2.2280510949 2.7563112588 0 1.327431482 -2.580586231 2.6078141015 0 -3.1833993937 -0.7321866435 -0.211933735 0 -3.4239908586 -0.9361111953 -1.1217939521 0 -2.3726810026 -1.2430797624 -0.0473858426 0 -2.420342613 1.8033844808 0.2184187827 0 -2.8029363969 0.8990258574 0.0885089592 0 -3.102058289 2.3435619085 0.6297768559 0 -0.7879051373 2.1344088545 -2.1074545623 0 -0.6694564725 1.1832824596 -2.242947667 0 -1.4786725409 2.1916249483 -1.4262973402 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2831,-1.3891,-.8106;1.03,-2.4155,-1.3168;-.4422,-.7091,-1.8037;-.6464,-1.8418,.1849;1.1975,-.4346,-.0915;.7384,.3264,.4267;1.9654,-.0433,-.644;.461,.5355,4.5022;.7314,2.8108,-1.4298;.0178,-2.2403,1.884;3.0243,.8198,-1.325;2.6058,1.724,-1.2868;.1407,1.4755,1.2131;-.7923,1.6456,.9628;3.2909,.6486,-2.233;.141,1.2074,2.163;1.5532,2.9787,-.9166;1.2761,2.8385,.0008;.0988,.34,3.6345;.2564,-.6126,3.4526;.4442,-2.2281,2.7563;1.3274,-2.5806,2.6078;-3.1834,-.7322,-.2119;-3.424,-.9361,-1.1218;-2.3727,-1.2431,-.0474;-2.4203,1.8034,.2184;-2.8029,.899,.0885;-3.1021,2.3436,.6298;-.7879,2.1344,-2.1075;-.6695,1.1833,-2.2429;-1.4787,2.1916,-1.4263; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF133 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1089.8844582782 31 31 31 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) -0.0332421030 0.000000 1.366503 0.000000 1.405236 2.305644 0.000000 1.435281 2.322602 2.297682 0.000000 1.504790 2.335190 2.386526 2.335950 0.000000 2.163623 3.262262 2.727751 2.584036 1.028783 0.000000 2.160831 2.637189 2.753982 3.277735 1.023792 1.669937 0.000000 5.653513 6.549249 6.490705 5.051453 4.752443 4.090292 5.392814 0.000000 4.268985 5.236050 3.729200 5.113981 3.541386 3.101495 3.207223 6.359161 0.000000 2.838223 3.361498 4.019317 1.867291 2.924785 3.038179 3.874354 3.841470 6.083094 0.000000 3.557850 3.800583 3.818769 4.778966 2.536238 2.921890 1.526424 6.372480 3.038526 5.357308 0.000000 3.913185 4.429335 3.934051 5.045547 2.841053 2.894208 1.986569 6.286920 2.171388 5.697941 0.997087 0.000000 3.510236 4.725513 3.770025 3.561036 2.543091 1.515308 3.014196 3.435735 3.019464 3.777824 3.897119 3.519667 0.000000 3.675776 5.000954 3.649760 3.576112 3.065658 2.090673 3.611001 3.915428 3.066558 4.074959 4.525773 4.075973 0.980833 0.000000 3.901643 3.916671 3.995445 5.248961 3.184667 3.700445 2.181884 7.306494 3.445464 6.000720 0.961661 1.587778 4.741675 5.280119 0.000000 3.950264 5.101385 4.443828 3.718937 2.982464 2.036615 3.573821 2.454745 3.978403 3.461161 4.542037 4.271184 0.986977 1.582268 5.436825 0.000000 4.550019 5.434261 4.285835 5.411954 3.529633 3.082752 3.062155 6.043653 0.983326 6.118707 2.644218 1.679073 2.964919 3.287946 3.190876 3.823060 0.000000 4.417848 5.422247 4.335187 5.063119 3.275379 2.604096 3.032466 5.121612 1.531007 5.560902 2.981514 2.160605 2.148654 2.574183 3.720883 2.936658 0.968546 0.000000 4.773106 5.742327 5.564759 4.149093 3.961029 3.270906 4.683665 0.960444 5.670227 3.119116 5.778009 5.693761 2.674645 3.104234 6.686710 1.708578 5.458015 4.564174 0.000000 4.333406 5.157057 5.303344 3.606031 3.671193 3.204659 4.475179 1.569035 5.981895 2.273057 5.704291 5.782820 3.064074 3.521120 6.566985 2.233547 5.802505 4.986453 0.982575 0.000000 3.667780 4.119241 4.887373 2.819698 3.448720 3.469663 4.318519 3.268914 6.557149 0.971047 5.709972 6.052900 4.023615 4.444203 6.424384 3.499455 6.467650 5.827070 2.735958 1.769087 0.000000 3.767725 3.939294 5.108352 3.211285 3.450812 3.681630 4.173653 3.748272 6.762011 1.534533 5.468942 5.944019 4.450275 5.006004 6.141418 3.994266 6.586209 6.013782 3.330688 2.394504 0.962511 0.000000 3.578633 4.669736 3.169947 2.797301 4.392658 4.112078 5.212635 6.091982 5.418674 4.112798 6.494876 6.379855 4.237236 3.570947 6.921574 4.522636 6.058308 5.716824 5.168874 5.027426 4.920120 5.631621 0.000000 3.747612 4.697248 3.067215 3.200402 4.761444 4.617090 5.483706 6.992045 5.603747 4.752016 6.686194 6.592518 4.896386 4.235217 6.988288 5.300378 6.335678 6.131774 6.054797 5.880020 5.627764 6.260215 0.962972 0.000000 2.767130 3.816247 2.663948 1.841829 3.660848 3.516668 4.540323 5.647327 5.289682 3.230965 5.917384 5.926594 3.911068 3.444263 6.358610 4.148429 5.830259 5.474953 4.708551 4.422575 4.094596 4.746561 0.972292 1.534221 0.000000 4.308101 5.662162 3.783456 4.054034 4.265403 3.493261 4.836220 5.316093 3.696641 5.007009 5.744051 5.247274 2.766939 1.797130 6.321503 3.270677 4.296396 3.844791 4.489637 4.843729 5.558686 6.242934 2.682644 3.210657 3.058409 0.000000 3.945599 5.258491 3.426313 3.488822 4.220741 3.603283 4.915469 5.501504 4.295571 4.586479 5.996778 5.641469 3.203446 2.316178 6.525885 3.614644 4.930681 4.517487 4.615880 4.791810 5.238291 5.959407 1.701726 2.284353 2.189110 0.990515 0.000000 5.240906 6.596282 4.723914 4.872902 5.169615 4.342779 5.744485 5.564218 4.376723 5.684939 6.608764 6.052815 3.407258 2.435815 7.206831 3.762895 4.946362 4.450700 4.825743 5.290211 6.164232 6.912326 3.189878 3.732010 3.722169 0.962156 1.571346 0.000000 3.904396 4.962986 2.880493 4.591868 3.821791 3.467105 3.803264 6.914063 1.795878 5.976512 4.107733 3.515537 3.510391 3.108934 4.342805 4.467569 2.758987 3.033246 6.080753 6.288930 6.648711 6.995683 4.189124 4.165161 4.261787 2.860789 3.226264 3.590472 0.000000 3.094568 4.086179 1.955927 3.878946 3.275989 3.137454 3.317164 6.869866 2.296229 5.405983 3.823436 3.454516 3.561774 3.241261 3.996299 4.479951 3.150113 3.399900 5.987081 6.043296 6.153862 6.456327 3.756854 3.651886 3.688997 3.083578 3.173047 3.939079 0.968003 0.000000 4.037925 5.246956 3.103361 4.422347 3.980075 3.439254 4.179547 6.453884 2.295207 5.730559 4.708413 4.113500 3.178345 2.545020 5.077448 4.058980 3.173616 3.169193 5.614985 5.888770 6.381630 6.849984 3.595754 3.695906 3.807604 1.934571 2.391469 2.624101 0.971807 1.529216 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3422,-.9701,-1.3492;-.5134,-2.1347,-2.0432;.6561,-.1524,-1.9055;-1.5539,-.204,-1.279;-.0031,-1.3034,.0785;.044,-.5076,.7289;.8196,-1.8962,.2198;-2.7468,.3243,3.6011;3.0264,.3185,.9347;-2.873,-.7627,-.0812;2.1151,-2.5678,.6675;2.6059,-1.8065,1.0843;.1335,.6086,1.7497;.2188,1.4886,1.3251;2.6981,-2.9896,.0295;-.7164,.6108,2.2516;2.9595,-.2874,1.7062;2.1575,.0141,2.158;-2.3473,.4624,2.7386;-2.8272,-.1021,2.0932;-3.3852,-1.035,.6975;-3.3236,-1.9954,.7139;-1.0854,2.4955,-1.843;-.6352,2.5156,-2.694;-1.3672,1.5717,-1.7312;.4904,2.9284,.2844;-.1126,2.8761,-.4996;.4147,3.8184,.6419;2.7122,1.3177,-.5241;2.1921,.7947,-1.1509;2.1186,2.0455,-.2742; 0.4528044 0.3918396 0.3749428 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= 394 RedAO= T EigKep= 1.62D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.98895998151 -1012.98895998 1 1.009880226722e+03 -4.581340561330e+03 1.468620158451e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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 7.2703 170.54 0.0143 0.000 60 62 0.12036 61 62 0.67540 61 64 0.10881 -1012.72178187 2 Singlet-A 7.5345 164.56 0.0314 0.000 60 62 0.66281 60 64 0.12745 61 62 -0.12243 61 63 0.10891 3 Singlet-A 7.6838 161.36 0.0206 0.000 59 62 0.63187 59 63 -0.22977 59 64 -0.14406 4 Singlet-A 7.9113 156.72 0.0105 0.000 56 62 -0.40464 56 63 -0.14337 58 62 0.48033 58 63 -0.15932 5 Singlet-A 7.9452 156.05 0.1318 0.000 56 62 0.48882 56 63 0.17643 57 62 -0.15589 58 62 0.35478 58 63 -0.15239 6 Singlet-A 8.0027 154.93 0.0099 0.000 57 62 0.23138 57 64 0.10252 60 62 -0.13095 61 63 0.48146 61 64 -0.39057 7 Singlet-A 8.0526 153.97 0.0256 0.000 54 62 0.16559 55 62 -0.39068 57 62 0.48624 57 64 0.11704 61 63 -0.11055 61 64 0.10827 8 Singlet-A 8.0921 153.22 0.0144 0.000 54 62 0.20283 55 62 -0.33725 57 62 -0.24451 57 64 -0.13574 58 62 -0.10499 60 63 0.12285 61 63 0.38701 61 64 0.15522 9 Singlet-A 8.1198 152.69 0.0203 0.000 54 62 -0.29217 55 62 0.15504 57 62 0.17899 61 62 -0.11285 61 63 0.25978 61 64 0.48388 10 Singlet-A 8.1951 151.29 0.0356 0.000 54 62 0.49475 55 62 0.32926 58 62 0.10053 60 63 -0.15157 60 64 0.12301 61 64 0.18699 11 Singlet-A 8.2883 149.59 0.0252 0.000 54 62 0.14550 55 62 0.15744 60 63 0.49782 60 64 -0.39551 12 Singlet-A 8.3745 148.05 0.0146 0.000 59 62 0.17506 59 63 0.33095 59 64 0.10976 60 62 -0.10268 60 63 0.34522 60 64 0.43815 13 Singlet-A 8.3876 147.82 0.0036 0.000 59 62 0.22386 59 63 0.47664 59 64 0.16043 60 63 -0.27711 60 64 -0.27534 14 Singlet-A 8.4359 146.97 0.0027 0.000 61 65 0.67938 15 Singlet-A 8.5928 144.29 0.0201 0.000 55 62 -0.11373 57 64 -0.12921 58 62 0.29511 58 63 0.49045 59 65 0.17648 59 66 -0.22575 16 Singlet-A 8.6405 143.49 0.0142 0.000 53 62 0.13658 55 62 -0.13840 55 64 0.12243 57 62 -0.25557 57 63 -0.22580 57 64 0.44011 58 64 0.25372 60 64 -0.11043 17 Singlet-A 8.7055 142.42 0.0028 0.000 60 65 0.65397 61 66 0.13664 18 Singlet-A 8.7777 141.25 0.0015 0.000 53 62 -0.11246 56 62 -0.26261 56 63 0.57060 56 65 -0.19007 57 63 -0.11578 19 Singlet-A 8.7899 141.05 0.0054 0.000 53 62 -0.14396 57 63 -0.11229 58 63 0.23628 59 63 -0.27972 59 64 0.45563 59 65 -0.24628 59 66 0.17205 20 Singlet-A 8.8380 140.29 0.0204 0.000 53 62 0.47352 55 63 0.29557 57 63 -0.28132 57 64 -0.10250 59 64 -0.10431 59 65 -0.13119 PT6963.800S Fri Sep 30 01:00:29 2022 -24.67499 -24.66060 -24.64949 -19.18072 -19.15918 -19.15509 -19.14883 -19.14813 -19.14724 -19.14229 -19.12584 -19.12289 -6.88238 -1.22140 -1.18013 -1.17169 -1.08225 -1.05477 -1.04402 -1.03986 -1.03771 -1.03371 -1.02315 -1.01927 -1.00580 -0.61346 -0.60175 -0.57678 -0.57004 -0.56755 -0.56573 -0.56039 -0.55616 -0.54847 -0.53201 -0.53083 -0.52006 -0.51084 -0.46685 -0.45439 -0.45024 -0.43894 -0.43054 -0.42742 -0.42164 -0.41443 -0.40843 -0.40474 -0.40055 -0.39156 -0.38708 -0.38540 -0.37470 -0.35621 -0.35164 -0.34915 -0.34711 -0.34515 -0.33621 -0.32571 -0.31577 -0.02273 0.00015 0.00696 0.01698 0.03364 0.05375 0.05815 0.06239 0.07667 0.08911 0.09733 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1.33726 1.34460 1.35000 1.36394 1.37211 1.37705 1.38641 1.39306 1.39814 1.40216 1.41138 1.43106 1.43380 1.43975 1.44556 1.45069 1.46470 1.46613 1.47716 1.48507 1.48689 1.51997 1.52336 1.53909 1.55488 1.57083 1.59064 1.59472 1.60866 1.61656 1.62838 1.65421 1.66461 1.67946 1.69138 1.70667 1.71373 1.73416 1.74060 1.76909 1.78201 1.79386 1.80809 1.85138 1.89265 1.93384 1.96786 1.99590 2.01442 2.01761 2.02233 2.03982 2.05436 2.10516 2.12300 2.16918 2.20486 2.21420 2.24447 2.26622 2.27213 2.29830 2.31082 2.32955 2.33476 2.35783 2.36496 2.39960 2.41511 2.43454 2.44943 2.49615 2.50305 2.53362 2.54290 2.62039 2.62664 2.66995 2.67618 2.68135 2.70008 2.70498 2.75182 2.75811 2.78944 2.84403 2.88140 2.91166 3.06441 3.08633 3.09013 3.10208 3.10457 3.10803 3.11707 3.12084 3.12775 3.13920 3.14347 3.15018 3.15842 3.16962 3.17552 3.20685 3.23033 3.27178 3.27651 3.29175 3.29773 3.30452 3.31132 3.32383 3.35693 3.36816 3.45511 3.64118 3.66033 3.67742 3.68237 3.70368 3.71356 3.71605 3.73640 3.76451 3.79182 3.80314 3.80488 3.81453 3.81913 3.83636 3.85655 3.86262 3.88122 3.88708 3.89358 3.89967 3.91341 3.92225 3.93432 3.94571 3.95347 3.97158 4.07163 4.23425 4.25612 4.38662 4.63644 4.65109 4.94518 4.96787 4.98440 4.98949 4.99661 5.00640 5.03694 5.05760 5.11689 5.32338 5.36609 5.37206 5.38208 5.40943 5.42268 5.43045 5.47367 5.54865 5.60594 5.62083 5.63602 5.64253 5.65466 5.65524 5.66658 5.71079 5.76541 6.32845 6.34825 6.37811 6.39356 6.43188 6.44736 6.56678 6.62527 6.67834 14.54961 49.85865 49.86434 49.87606 49.89014 49.89604 49.90861 49.92332 49.94114 49.96496 66.82635 66.83264 66.84825 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.898488 -0.272037 -0.389735 -0.444750 -0.893867 0.518431 0.567005 0.297787 0.352650 0.284668 -0.693696 0.400038 -0.859238 0.420157 0.284776 0.471619 -0.598890 0.276620 -0.707954 0.408649 -0.561087 0.263953 -0.559905 0.263937 0.294946 -0.779057 0.426027 0.307673 -0.576232 0.269804 0.329222 -0.00000 -1.5720 1.5368 1.6929 2.7747 -91.0695 -70.2495 -77.3549 0.2674 -10.8224 -2.5626 -11.5115 9.3085 2.2031 0.2674 -10.8224 -2.5626 -27.1164 38.9710 18.2984 12.1595 -49.0520 0.0573 -39.2313 26.8222 5.1505 17.9219 -1982.7789 -1104.5165 -981.2508 -47.9978 -117.1179 37.3078 52.8903 -140.9650 -60.5925 -458.3951 -461.8113 -420.9850 29.6513 -37.4398 14.5054 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-064 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF133 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.98896 RMSD=1.683e-09 PG=C01 [X(B1F3H18O9)] 0 0.2830993788 -1.3891455587 -0.8106051793 0 1.0299536071 -2.4154725538 -1.316760254 0 -0.4421623734 -0.7090785803 -1.8036775095 0 -0.6464415925 -1.8417968519 0.1849302548 0 1.1975136493 -0.4346387845 -0.0914704153 0 0.7384349068 0.3263579313 0.4267228287 0 1.9654161215 -0.0433144617 -0.6440479673 0 0.461024258 0.5355104135 4.5022331376 0 0.7314269495 2.8108384434 -1.4297731723 0 0.0178395728 -2.2402998608 1.8839598404 0 3.0243205114 0.8197800685 -1.3250478297 0 2.6057755215 1.7239595432 -1.2868081869 0 0.1407025972 1.4754576874 1.2131352591 0 -0.7922559532 1.6456396191 0.9628153494 0 3.2909063127 0.6486503303 -2.2330343085 0 0.1410404036 1.2073929291 2.163011153 0 1.5532453492 2.9787105988 -0.9165827968 0 1.2760886869 2.8384968602 0.000807889 0 0.0988141704 0.3400299457 3.6344521511 0 0.2563820944 -0.6126220655 3.4525745279 0 0.4442021231 -2.2280510949 2.7563112588 0 1.327431482 -2.580586231 2.6078141015 0 -3.1833993937 -0.7321866435 -0.211933735 0 -3.4239908586 -0.9361111953 -1.1217939521 0 -2.3726810026 -1.2430797624 -0.0473858426 0 -2.420342613 1.8033844808 0.2184187827 0 -2.8029363969 0.8990258574 0.0885089592 0 -3.102058289 2.3435619085 0.6297768559 0 -0.7879051373 2.1344088545 -2.1074545623 0 -0.6694564725 1.1832824596 -2.242947667 0 -1.4786725409 2.1916249483 -1.4262973402 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2831,-1.3891,-.8106;1.03,-2.4155,-1.3168;-.4422,-.7091,-1.8037;-.6464,-1.8418,.1849;1.1975,-.4346,-.0915;.7384,.3264,.4267;1.9654,-.0433,-.644;.461,.5355,4.5022;.7314,2.8108,-1.4298;.0178,-2.2403,1.884;3.0243,.8198,-1.325;2.6058,1.724,-1.2868;.1407,1.4755,1.2131;-.7923,1.6456,.9628;3.2909,.6486,-2.233;.141,1.2074,2.163;1.5532,2.9787,-.9166;1.2761,2.8385,.0008;.0988,.34,3.6345;.2564,-.6126,3.4526;.4442,-2.2281,2.7563;1.3274,-2.5806,2.6078;-3.1834,-.7322,-.2119;-3.424,-.9361,-1.1218;-2.3727,-1.2431,-.0474;-2.4203,1.8034,.2184;-2.8029,.899,.0885;-3.1021,2.3436,.6298;-.7879,2.1344,-2.1075;-.6695,1.1833,-2.2429;-1.4787,2.1916,-1.4263; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF133 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1089.8844582782 31 31 31 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) -0.0332421030 0.000000 1.366503 0.000000 1.405236 2.305644 0.000000 1.435281 2.322602 2.297682 0.000000 1.504790 2.335190 2.386526 2.335950 0.000000 2.163623 3.262262 2.727751 2.584036 1.028783 0.000000 2.160831 2.637189 2.753982 3.277735 1.023792 1.669937 0.000000 5.653513 6.549249 6.490705 5.051453 4.752443 4.090292 5.392814 0.000000 4.268985 5.236050 3.729200 5.113981 3.541386 3.101495 3.207223 6.359161 0.000000 2.838223 3.361498 4.019317 1.867291 2.924785 3.038179 3.874354 3.841470 6.083094 0.000000 3.557850 3.800583 3.818769 4.778966 2.536238 2.921890 1.526424 6.372480 3.038526 5.357308 0.000000 3.913185 4.429335 3.934051 5.045547 2.841053 2.894208 1.986569 6.286920 2.171388 5.697941 0.997087 0.000000 3.510236 4.725513 3.770025 3.561036 2.543091 1.515308 3.014196 3.435735 3.019464 3.777824 3.897119 3.519667 0.000000 3.675776 5.000954 3.649760 3.576112 3.065658 2.090673 3.611001 3.915428 3.066558 4.074959 4.525773 4.075973 0.980833 0.000000 3.901643 3.916671 3.995445 5.248961 3.184667 3.700445 2.181884 7.306494 3.445464 6.000720 0.961661 1.587778 4.741675 5.280119 0.000000 3.950264 5.101385 4.443828 3.718937 2.982464 2.036615 3.573821 2.454745 3.978403 3.461161 4.542037 4.271184 0.986977 1.582268 5.436825 0.000000 4.550019 5.434261 4.285835 5.411954 3.529633 3.082752 3.062155 6.043653 0.983326 6.118707 2.644218 1.679073 2.964919 3.287946 3.190876 3.823060 0.000000 4.417848 5.422247 4.335187 5.063119 3.275379 2.604096 3.032466 5.121612 1.531007 5.560902 2.981514 2.160605 2.148654 2.574183 3.720883 2.936658 0.968546 0.000000 4.773106 5.742327 5.564759 4.149093 3.961029 3.270906 4.683665 0.960444 5.670227 3.119116 5.778009 5.693761 2.674645 3.104234 6.686710 1.708578 5.458015 4.564174 0.000000 4.333406 5.157057 5.303344 3.606031 3.671193 3.204659 4.475179 1.569035 5.981895 2.273057 5.704291 5.782820 3.064074 3.521120 6.566985 2.233547 5.802505 4.986453 0.982575 0.000000 3.667780 4.119241 4.887373 2.819698 3.448720 3.469663 4.318519 3.268914 6.557149 0.971047 5.709972 6.052900 4.023615 4.444203 6.424384 3.499455 6.467650 5.827070 2.735958 1.769087 0.000000 3.767725 3.939294 5.108352 3.211285 3.450812 3.681630 4.173653 3.748272 6.762011 1.534533 5.468942 5.944019 4.450275 5.006004 6.141418 3.994266 6.586209 6.013782 3.330688 2.394504 0.962511 0.000000 3.578633 4.669736 3.169947 2.797301 4.392658 4.112078 5.212635 6.091982 5.418674 4.112798 6.494876 6.379855 4.237236 3.570947 6.921574 4.522636 6.058308 5.716824 5.168874 5.027426 4.920120 5.631621 0.000000 3.747612 4.697248 3.067215 3.200402 4.761444 4.617090 5.483706 6.992045 5.603747 4.752016 6.686194 6.592518 4.896386 4.235217 6.988288 5.300378 6.335678 6.131774 6.054797 5.880020 5.627764 6.260215 0.962972 0.000000 2.767130 3.816247 2.663948 1.841829 3.660848 3.516668 4.540323 5.647327 5.289682 3.230965 5.917384 5.926594 3.911068 3.444263 6.358610 4.148429 5.830259 5.474953 4.708551 4.422575 4.094596 4.746561 0.972292 1.534221 0.000000 4.308101 5.662162 3.783456 4.054034 4.265403 3.493261 4.836220 5.316093 3.696641 5.007009 5.744051 5.247274 2.766939 1.797130 6.321503 3.270677 4.296396 3.844791 4.489637 4.843729 5.558686 6.242934 2.682644 3.210657 3.058409 0.000000 3.945599 5.258491 3.426313 3.488822 4.220741 3.603283 4.915469 5.501504 4.295571 4.586479 5.996778 5.641469 3.203446 2.316178 6.525885 3.614644 4.930681 4.517487 4.615880 4.791810 5.238291 5.959407 1.701726 2.284353 2.189110 0.990515 0.000000 5.240906 6.596282 4.723914 4.872902 5.169615 4.342779 5.744485 5.564218 4.376723 5.684939 6.608764 6.052815 3.407258 2.435815 7.206831 3.762895 4.946362 4.450700 4.825743 5.290211 6.164232 6.912326 3.189878 3.732010 3.722169 0.962156 1.571346 0.000000 3.904396 4.962986 2.880493 4.591868 3.821791 3.467105 3.803264 6.914063 1.795878 5.976512 4.107733 3.515537 3.510391 3.108934 4.342805 4.467569 2.758987 3.033246 6.080753 6.288930 6.648711 6.995683 4.189124 4.165161 4.261787 2.860789 3.226264 3.590472 0.000000 3.094568 4.086179 1.955927 3.878946 3.275989 3.137454 3.317164 6.869866 2.296229 5.405983 3.823436 3.454516 3.561774 3.241261 3.996299 4.479951 3.150113 3.399900 5.987081 6.043296 6.153862 6.456327 3.756854 3.651886 3.688997 3.083578 3.173047 3.939079 0.968003 0.000000 4.037925 5.246956 3.103361 4.422347 3.980075 3.439254 4.179547 6.453884 2.295207 5.730559 4.708413 4.113500 3.178345 2.545020 5.077448 4.058980 3.173616 3.169193 5.614985 5.888770 6.381630 6.849984 3.595754 3.695906 3.807604 1.934571 2.391469 2.624101 0.971807 1.529216 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3422,-.9701,-1.3492;-.5134,-2.1347,-2.0432;.6561,-.1524,-1.9055;-1.5539,-.204,-1.279;-.0031,-1.3034,.0785;.044,-.5076,.7289;.8196,-1.8962,.2198;-2.7468,.3243,3.6011;3.0264,.3185,.9347;-2.873,-.7627,-.0812;2.1151,-2.5678,.6675;2.6059,-1.8065,1.0843;.1335,.6086,1.7497;.2188,1.4886,1.3251;2.6981,-2.9896,.0295;-.7164,.6108,2.2516;2.9595,-.2874,1.7062;2.1575,.0141,2.158;-2.3473,.4624,2.7386;-2.8272,-.1021,2.0932;-3.3852,-1.035,.6975;-3.3236,-1.9954,.7139;-1.0854,2.4955,-1.843;-.6352,2.5156,-2.694;-1.3672,1.5717,-1.7312;.4904,2.9284,.2844;-.1126,2.8761,-.4996;.4147,3.8184,.6419;2.7122,1.3177,-.5241;2.1921,.7947,-1.1509;2.1186,2.0455,-.2742; 0.4528044 0.3918396 0.3749428 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= 669 RedAO= T EigKep= 3.53D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99631629357 -1013.03923509122 -0.042918797642 -1013.03945098969 -0.000215898478 -1013.03974949539 -0.000298505694 -1013.03977012802 -0.000020632630 -1013.03977135468 -0.000001226661 -1013.03977143695 -0.000000082268 -1013.03977145006 -0.000000013112 -1013.03977145021 -0.000000000151 -1013.03977145034 -0.000000000131 -1013.03977145 10 1.009732618857e+03 -4.581615279451e+03 1.468991672968e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3134.600S Fri Sep 30 01:07:02 2022 -24.67117 -24.65628 -24.64611 -19.17626 -19.15712 -19.15353 -19.14780 -19.14678 -19.14495 -19.14126 -19.12460 -19.12240 -6.86994 -1.21563 -1.17509 -1.16643 -1.07750 -1.05194 -1.04155 -1.03717 -1.03498 -1.03098 -1.02065 -1.01666 -1.00356 -0.60801 -0.59696 -0.57376 -0.56702 -0.56442 -0.56278 -0.55756 -0.55339 -0.54481 -0.52923 -0.52846 -0.51546 -0.50637 -0.46486 -0.45228 -0.44791 -0.43645 -0.42835 -0.42535 -0.42036 -0.41233 -0.40701 -0.40344 -0.39861 -0.39046 -0.38457 -0.38371 -0.37314 -0.35463 -0.35027 -0.34816 -0.34582 -0.34448 -0.33598 -0.32513 -0.31566 -0.02215 0.00025 0.00723 0.01664 0.03301 0.05294 0.05758 0.06167 0.07559 0.08863 0.09641 0.10189 0.11117 0.11631 0.12108 0.12656 0.13116 0.13588 0.13934 0.15101 0.15258 0.15574 0.16709 0.16835 0.16973 0.17530 0.17786 0.17960 0.18925 0.19318 0.20429 0.20756 0.20984 0.21641 0.21786 0.22580 0.22720 0.23328 0.23872 0.24140 0.24558 0.24882 0.25476 0.25624 0.25959 0.26483 0.26994 0.27475 0.27650 0.27957 0.28154 0.29439 0.29940 0.30935 0.30997 0.31628 0.32215 0.33167 0.34267 0.34429 0.35420 0.36082 0.37397 0.38458 0.40325 0.40935 0.41071 0.41640 0.42729 0.44628 0.45078 0.46018 0.46128 0.46861 0.47997 0.48998 0.49140 0.49610 0.50393 0.51302 0.52146 0.52820 0.53431 0.53579 0.55024 0.55664 0.55915 0.56781 0.56905 0.58343 0.58654 0.59064 0.60017 0.60774 0.61282 0.61834 0.62806 0.64076 0.64933 0.65199 0.66831 0.67241 0.68041 0.68275 0.69136 0.70863 0.72213 0.72885 0.72941 0.73227 0.75082 0.75627 0.76984 0.77483 0.78206 0.79140 0.80884 0.81967 0.82078 0.82368 0.84145 0.84300 0.85049 0.85560 0.87007 0.87973 0.88616 0.90015 0.90289 0.90828 0.92304 0.92734 0.93196 0.94053 0.94688 0.95287 0.95852 0.96490 0.97447 0.98146 0.98628 0.98900 0.99704 1.00126 1.00997 1.01434 1.02652 1.03394 1.03827 1.04975 1.05783 1.06241 1.06853 1.07065 1.07638 1.08739 1.09458 1.09914 1.10373 1.10615 1.11146 1.11280 1.13124 1.14344 1.14573 1.14847 1.15503 1.16447 1.17124 1.17871 1.18471 1.19279 1.20171 1.20944 1.21330 1.22487 1.23132 1.23948 1.25128 1.25495 1.27453 1.27817 1.28603 1.29812 1.29888 1.30461 1.31755 1.32034 1.32951 1.33195 1.35515 1.36264 1.36491 1.37171 1.37607 1.38420 1.38890 1.39926 1.40932 1.41948 1.42282 1.42483 1.43597 1.44532 1.44995 1.46830 1.48399 1.48513 1.49349 1.50894 1.51145 1.51687 1.53117 1.53201 1.54018 1.54851 1.55515 1.56518 1.57291 1.58250 1.59446 1.60044 1.61369 1.61800 1.62878 1.63836 1.66228 1.67125 1.67284 1.69046 1.71536 1.71847 1.74098 1.75353 1.76379 1.77049 1.79151 1.79898 1.81539 1.83800 1.83883 1.87214 1.88582 1.89834 1.92279 1.94413 1.98085 2.00327 2.03052 2.04581 2.06303 2.09799 2.11921 2.14232 2.16107 2.17757 2.18558 2.19561 2.20297 2.22092 2.23235 2.24670 2.27744 2.29835 2.30801 2.33974 2.38135 2.39513 2.57633 2.58490 2.61198 2.62799 2.67738 2.69658 2.70845 2.70897 2.72672 2.73340 2.75330 2.76686 2.78085 2.79549 2.80212 2.82241 2.84441 2.86553 2.88378 2.89240 2.91872 2.98823 3.01808 3.03733 3.07162 3.11256 3.13783 3.14491 3.15412 3.16532 3.17064 3.17805 3.19406 3.22056 3.22467 3.23366 3.24853 3.26541 3.28711 3.30644 3.31965 3.33818 3.34455 3.36027 3.36151 3.37044 3.37423 3.38098 3.39399 3.39974 3.41460 3.41745 3.42633 3.44504 3.45116 3.45880 3.46376 3.46513 3.47330 3.48681 3.50270 3.50969 3.52651 3.52694 3.55191 3.55922 3.57582 3.59830 3.60403 3.61960 3.65513 3.69330 3.71821 3.76324 3.79296 3.80768 3.82077 3.82596 3.90308 3.91566 3.95819 3.98293 3.99140 4.01047 4.02382 4.02581 4.05788 4.10016 4.10943 4.13258 4.14363 4.14576 4.17043 4.17280 4.18757 4.20224 4.22624 4.25042 4.26519 4.26800 4.30303 4.31594 4.32059 4.32992 4.33876 4.35468 4.38435 4.38798 4.40625 4.61035 4.61979 4.62199 4.62504 4.63068 4.65467 4.66674 4.68166 4.69601 4.70764 4.71393 4.72101 4.72667 4.74237 4.76844 4.77903 4.79056 4.79426 4.81006 4.82307 4.82666 4.82973 4.83521 4.85513 4.86003 4.89261 4.89549 4.92772 4.95927 4.96272 4.97941 5.00822 5.05553 5.05950 5.06701 5.07547 5.08135 5.08306 5.09929 5.10281 5.11708 5.14080 5.14645 5.15463 5.16035 5.18254 5.18525 5.19365 5.20391 5.21484 5.22783 5.25117 5.25367 5.26196 5.26716 5.27608 5.27857 5.28516 5.29859 5.30512 5.31943 5.32572 5.34806 5.35085 5.37890 5.38545 5.39691 5.39970 5.40370 5.41805 5.43956 5.44354 5.45105 5.45482 5.45890 5.46438 5.47209 5.48074 5.49018 5.50312 5.52339 5.53925 5.54867 5.56076 5.57643 5.58100 5.58901 5.59638 5.60776 5.61519 5.63648 5.65529 5.65974 5.68115 5.70320 5.72390 5.73578 5.74520 5.75101 5.75803 5.77205 5.78770 5.79226 5.80923 5.82379 5.85130 5.86160 5.90146 5.94904 6.08853 6.39146 6.46544 6.49109 6.52593 6.58723 6.60683 6.64053 6.64860 6.65676 6.67098 6.68591 6.72546 6.73381 6.75371 6.77610 6.84826 6.86176 6.90479 6.92117 6.92260 6.93348 6.95042 6.95977 6.96890 6.98239 6.98778 7.00114 7.01296 7.02432 7.03539 7.04923 7.05555 7.07053 7.07727 7.08163 7.10166 7.13688 7.15204 7.18550 7.25032 7.33333 7.37531 7.41304 7.46249 7.47650 7.65722 8.00319 8.05254 14.33721 14.35184 14.36499 14.37172 14.37394 14.38314 14.38674 14.38897 14.39235 14.39420 14.40074 14.40880 14.41412 14.41730 14.42064 14.42571 14.43418 14.43838 14.44586 14.45459 14.46130 14.46765 14.46974 14.47600 14.49234 14.52022 14.59101 14.64307 14.64491 14.65705 14.66296 14.66966 14.68511 14.69279 14.69585 14.78426 14.94893 15.01319 15.02817 15.03691 15.06088 15.06382 15.07387 15.08624 15.09992 16.02974 19.34166 19.35660 19.36631 19.36861 19.38676 19.39598 19.40098 19.43815 19.46189 19.48843 19.50633 19.56389 19.58708 19.60491 19.63555 49.99353 50.00198 50.00948 50.01412 50.02864 50.03415 50.06072 50.07724 50.11124 66.98856 67.05868 67.09120 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.165880 -0.308080 -0.439584 -0.464970 -1.154498 0.649073 0.637426 0.237599 0.377520 0.313724 -0.732648 0.463202 -0.866712 0.405640 0.230175 0.468511 -0.635681 0.249029 -0.670817 0.430529 -0.569540 0.234496 -0.574808 0.231198 0.320535 -0.735326 0.470992 0.266438 -0.582536 0.281363 0.301868 -0.00000 -1.4907 1.5589 1.7841 2.7992 -89.4366 -69.6836 -76.9706 0.0219 -10.3294 -2.6581 -10.7397 9.0134 1.7263 0.0219 -10.3294 -2.6581 -25.3678 37.9770 18.1204 11.7046 -46.9467 0.8917 -37.3991 26.2753 5.4443 17.2327 -1949.1028 -1097.6441 -980.6887 -44.4799 -112.3157 33.2526 49.1527 -136.1307 -58.4702 -456.4080 -459.0998 -418.4624 27.6406 -35.4982 12.0622 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-064 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF133 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0397715 RMSD=2.867e-09 Dipole=-0.4153534,0.2880331,0.9784378 Quadrupole=5.2676468,-9.2605785,3.9929317,-5.6605979,2.8726899,3.6080201 PG=C01 [X(B1F3H18O9)] 0 0.2830993788 -1.3891455587 -0.8106051793 0 1.0299536071 -2.4154725538 -1.316760254 0 -0.4421623734 -0.7090785803 -1.8036775095 0 -0.6464415925 -1.8417968519 0.1849302548 0 1.1975136493 -0.4346387845 -0.0914704153 0 0.7384349068 0.3263579313 0.4267228287 0 1.9654161215 -0.0433144617 -0.6440479673 0 0.461024258 0.5355104135 4.5022331376 0 0.7314269495 2.8108384434 -1.4297731723 0 0.0178395728 -2.2402998608 1.8839598404 0 3.0243205114 0.8197800685 -1.3250478297 0 2.6057755215 1.7239595432 -1.2868081869 0 0.1407025972 1.4754576874 1.2131352591 0 -0.7922559532 1.6456396191 0.9628153494 0 3.2909063127 0.6486503303 -2.2330343085 0 0.1410404036 1.2073929291 2.163011153 0 1.5532453492 2.9787105988 -0.9165827968 0 1.2760886869 2.8384968602 0.000807889 0 0.0988141704 0.3400299457 3.6344521511 0 0.2563820944 -0.6126220655 3.4525745279 0 0.4442021231 -2.2280510949 2.7563112588 0 1.327431482 -2.580586231 2.6078141015 0 -3.1833993937 -0.7321866435 -0.211933735 0 -3.4239908586 -0.9361111953 -1.1217939521 0 -2.3726810026 -1.2430797624 -0.0473858426 0 -2.420342613 1.8033844808 0.2184187827 0 -2.8029363969 0.8990258574 0.0885089592 0 -3.102058289 2.3435619085 0.6297768559 0 -0.7879051373 2.1344088545 -2.1074545623 0 -0.6694564725 1.1832824596 -2.242947667 0 -1.4786725409 2.1916249483 -1.4262973402