Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 6Agua-BF3 CONF46 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8476,.2604,.021;-.1461,.7591,.8873;.9896,1.0758,-1.0772;2.0261,.1136,.7336;.4381,-1.1071,-.4793;.4129,-1.8525,.2146;-.3776,-1.1451,-1.1192;-1.5269,1.9581,.3224;-1.9759,1.8765,-1.8001;1.6884,-.5948,2.6568;-1.5114,-1.1255,-2.0408;-1.6754,-.172,-2.2942;.4449,-2.8967,1.3332;1.1646,-3.525,1.2384;-1.3549,-1.6012,-2.8594;.6506,-2.3647,2.1378;-1.6935,1.4176,-2.6204;-.7613,1.6398,-2.6977;-2.1005,2.5589,-.1711;-1.6806,3.4183,-.1018;1.1255,-1.1243,3.2351;.3586,-.5661,3.3884; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212284/Gau-21566.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212284/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF46/ #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 6Agua-BF3 CONF46 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 8 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.4094 1.3752 1.385 1.5127 1.914 1.0187 1.0374 1.5306 1.4613 0.9662 0.9814 1.7706 0.9653 1.0002 0.9596 1.6228 0.96 0.9863 1.7228 0.9615 0.9589 0.9609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 13 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 8 6 7 7 12 15 15 14 16 16 21 12 18 18 9 20 20 16 22 22 110.7257 108.738 109.4066 112.6981 107.4453 107.739 123.2885 116.2889 116.7411 111.9579 107.4431 113.8782 106.4536 112.9519 103.4461 106.0972 164.8974 107.0475 103.7714 103.3972 100.8605 105.0956 112.4013 100.0257 104.0224 107.4473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 2 17 11 5 5 2 17 11 6 7 8 9 12 6 7 8 9 12 13 11 19 19 17 13 11 19 19 17 10 8 11 1 1 10 8 11 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.2418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.0427 171.98 166.0569 171.3535 180.6126 177.6859 192.374 177.3184 176.3284 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 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 22 12 12 18 18 6 14 13 13 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 16 17 17 17 17 13 13 16 16 2 2 2 5 5 5 5 5 5 19 19 11 11 11 11 13 13 13 13 17 17 17 17 21 19 19 19 19 16 16 21 21 8 8 8 6 7 6 7 6 7 9 20 12 15 12 15 14 16 14 16 9 18 9 18 10 8 20 8 20 21 21 10 22 21.6046 145.939 -96.6341 -67.443 68.2742 172.2915 -51.9913 50.6099 -173.6728 27.9797 -85.9165 11.328 128.3262 149.0162 -93.9855 -108.314 4.9794 114.1103 -132.5962 -67.5545 40.2866 172.3183 -79.8406 -108.2695 39.7421 148.8261 -65.8307 43.2533 -15.2966 103.8014 -21.1309 87.1386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 675.9289191368 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.22D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00176 0.00210 0.00316 0.00496 0.00594 0.00878 0.01125 0.01340 0.01746 0.01938 0.02134 0.02516 0.02806 0.03342 0.03787 0.03869 0.04191 0.04568 0.05204 0.05256 0.05749 0.06315 0.06863 0.07664 0.07769 0.08224 0.08649 0.09182 0.10115 0.11271 0.11517 0.11798 0.12759 0.12862 0.13413 0.14395 0.15464 0.16698 0.18503 0.20881 0.21948 0.23864 0.29726 0.38815 0.41007 0.43817 0.46380 0.47460 0.49677 0.50268 0.50621 0.53624 0.54471 0.55297 0.55386 0.55544 0.55736 0.56676 1.47034 -2.22457916e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.67553 2.61715 2.63879 2.86757 3.49329 1.91064 1.93719 2.97907 2.86358 1.83534 1.85050 3.43552 1.83727 1.88848 1.81729 3.12328 1.81787 1.86608 3.27135 1.82748 1.81664 1.81877 1.93608 1.90480 1.89784 1.97482 1.87704 1.87058 2.25771 1.99902 2.02120 1.95884 1.86459 2.09277 1.87365 2.08683 1.84157 1.86566 2.85824 1.89152 1.80942 1.78514 1.77359 1.85747 2.19613 1.75573 1.84355 2.05169 3.02151 3.07656 2.89721 2.78602 2.91645 3.13263 3.10142 3.28022 3.17301 3.11263 0.41397 2.60132 -1.64677 -1.07029 1.25201 3.11518 -0.84571 0.98662 -2.97427 0.23146 -2.04639 0.15183 2.27251 2.47897 -1.68353 -2.25112 -0.17688 1.69141 -2.51753 -1.34514 0.52468 2.71587 -1.69749 -1.98966 1.01039 3.02697 -0.79672 1.21986 -0.17299 2.06590 -0.11336 1.87630 -0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00012 0.00000 0.00002 -0.00015 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 -0.00002 0.00006 0.00004 -0.00009 0.00006 -0.00003 -0.00002 0.00003 0.00001 0.00003 -0.00003 0.00001 0.00002 0.00004 -0.00000 -0.00004 -0.00005 -0.00001 -0.00001 -0.00007 -0.00004 -0.00005 -0.00003 0.00009 0.00001 0.00004 -0.00004 -0.00010 0.00001 0.00013 0.00015 0.00013 0.00014 0.00024 0.00013 0.00023 0.00013 0.00022 -0.00015 -0.00013 -0.00021 -0.00028 -0.00018 -0.00025 -0.00006 -0.00005 -0.00017 -0.00016 0.00001 0.00003 -0.00000 0.00002 0.00005 0.00010 0.00010 0.00009 0.00009 -0.00025 -0.00026 0.00019 0.00014 -0.00004 0.00001 -0.00000 0.00007 -0.00013 0.00001 -0.00001 -0.00007 0.00006 0.00001 0.00000 0.00005 0.00000 0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00000 -0.00007 -0.00005 -0.00001 0.00007 -0.00012 0.00021 -0.00003 0.00004 0.00002 0.00000 0.00004 -0.00000 -0.00003 0.00001 0.00007 -0.00003 -0.00016 -0.00003 -0.00002 -0.00002 -0.00001 0.00011 0.00004 0.00009 0.00008 0.00000 0.00007 0.00011 0.00010 -0.00008 0.00001 0.00000 0.00001 -0.00004 -0.00000 -0.00005 -0.00002 -0.00002 0.00001 0.00008 0.00027 0.00002 0.00005 0.00003 0.00006 0.00004 0.00008 0.00004 0.00008 0.00016 0.00013 -0.00001 -0.00003 0.00005 -0.00015 -0.00018 -0.00017 -0.00019 -0.00026 -0.00020 0.00015 0.00010 -0.00005 0.00001 -0.00000 0.00009 -0.00011 0.00000 -0.00002 -0.00008 0.00006 0.00001 0.00001 0.00004 0.00001 0.00004 0.00001 -0.00018 0.00000 0.00002 -0.00017 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00010 -0.00007 0.00004 0.00010 -0.00021 0.00027 -0.00006 0.00002 0.00005 0.00002 0.00007 -0.00003 -0.00003 0.00002 0.00011 -0.00003 -0.00020 -0.00009 -0.00002 -0.00003 -0.00008 0.00007 -0.00001 0.00006 0.00017 0.00001 0.00011 0.00006 0.00000 -0.00008 0.00014 0.00015 0.00015 0.00010 0.00023 0.00008 0.00021 0.00011 0.00024 -0.00006 0.00015 -0.00019 -0.00023 -0.00015 -0.00019 -0.00002 0.00003 -0.00013 -0.00008 0.00017 0.00016 -0.00001 -0.00002 0.00010 -0.00005 -0.00007 -0.00007 -0.00010 -0.00052 -0.00045 0.00034 0.00024 2.67548 2.61716 2.63879 2.86766 3.49318 1.91064 1.93718 2.97900 2.86364 1.83535 1.85051 3.43556 1.83728 1.88853 1.81729 3.12311 1.81787 1.86610 3.27117 1.82748 1.81665 1.81878 1.93611 1.90482 1.89782 1.97481 1.87703 1.87057 2.25760 1.99895 2.02125 1.95894 1.86439 2.09303 1.87360 2.08685 1.84162 1.86567 2.85831 1.89148 1.80939 1.78517 1.77371 1.85743 2.19592 1.75565 1.84353 2.05166 3.02143 3.07663 2.89720 2.78608 2.91662 3.13264 3.10153 3.28029 3.17301 3.11256 0.41411 2.60148 -1.64662 -1.07019 1.25224 3.11526 -0.84550 0.98672 -2.97403 0.23140 -2.04625 0.15164 2.27228 2.47882 -1.68372 -2.25114 -0.17685 1.69128 -2.51761 -1.34497 0.52484 2.71586 -1.69751 -1.98956 1.01034 3.02690 -0.79680 1.21976 -0.17351 2.06545 -0.11302 1.87654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.000636 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.109637e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 8 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.4158 1.3849 1.3964 1.5175 1.8486 1.0111 1.0251 1.5765 1.5153 0.9712 0.9792 1.818 0.9722 0.9993 0.9617 1.6528 0.962 0.9875 1.7311 0.9671 0.9613 0.9625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 13 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 8 6 7 7 12 15 15 14 16 16 21 12 18 18 9 20 20 16 22 22 110.9292 109.1372 108.7382 113.1491 107.5464 107.1763 129.357 114.5352 115.8063 112.2334 106.8334 119.9068 107.3525 119.5663 105.5142 106.8943 163.7649 108.3758 103.6719 102.2812 101.6193 106.425 125.8287 100.596 105.6275 117.5534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 5 2 17 11 5 5 2 17 6 7 8 9 12 6 7 8 9 13 11 19 19 17 13 11 19 19 10 8 11 1 1 10 8 11 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.1197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.2738 165.9982 159.6272 167.1005 179.4863 177.6981 187.9429 181.7999 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 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 22 12 12 18 18 6 14 13 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 16 17 17 17 17 13 13 16 2 2 2 5 5 5 5 5 5 19 19 11 11 11 11 13 13 13 13 17 17 17 17 21 19 19 19 19 16 16 21 8 8 8 6 7 6 7 6 7 9 20 12 15 12 15 14 16 14 16 9 18 9 18 10 8 20 8 20 21 21 10 23.7188 149.0448 -94.3528 -61.3233 71.7347 178.4864 -48.4556 56.5289 -170.413 13.2616 -117.2498 8.6991 130.2053 142.0345 -96.4592 -128.9796 -10.1345 96.9108 -144.244 -77.0707 30.062 155.6081 -97.2592 -113.9991 57.8909 173.4326 -45.6488 69.8929 -9.9117 118.3675 -6.495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0213732470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8476,.2604,.021;-.1461,.7591,.8873;.9896,1.0758,-1.0772;2.0261,.1136,.7336;.4381,-1.1071,-.4793;.4129,-1.8525,.2146;-.3776,-1.1451,-1.1192;-1.5269,1.9581,.3224;-1.9759,1.8765,-1.8001;1.6884,-.5948,2.6568;-1.5114,-1.1255,-2.0408;-1.6754,-.172,-2.2942;.4449,-2.8968,1.3332;1.1646,-3.525,1.2384;-1.3549,-1.6012,-2.8595;.6506,-2.3647,2.1378;-1.6935,1.4176,-2.6204;-.7613,1.6398,-2.6977;-2.1005,2.5589,-.1711;-1.6806,3.4183,-.1018;1.1255,-1.1243,3.2351;.3586,-.5661,3.3884; 0.000000 1.409433 0.000000 1.375152 2.291150 0.000000 1.384974 2.271299 2.297615 0.000000 1.512664 2.385676 2.329470 2.341564 0.000000 2.165864 2.754149 3.252091 2.595641 1.018729 0.000000 2.185558 2.775855 2.608243 3.285543 1.037436 1.704247 0.000000 2.934468 1.913993 3.011647 4.024303 3.728199 4.277310 3.609565 0.000000 3.728287 3.437835 3.155573 5.054014 4.058765 4.865267 3.485395 2.170994 0.000000 2.895783 2.886105 4.149914 2.077156 3.414781 3.028681 4.339272 4.722822 6.276793 0.000000 3.425940 3.740253 3.468307 4.663347 2.497869 3.052634 1.461282 3.885073 3.047241 5.708596 0.000000 3.451502 3.650669 3.184357 4.790640 2.938586 3.671438 2.002970 3.377249 2.128515 6.000525 1.000167 0.000000 3.442659 3.730043 4.678437 3.452837 2.547208 1.530620 3.124013 5.336638 6.201769 2.932073 4.283553 5.007845 0.000000 3.988961 4.493786 5.153587 3.773123 3.053596 2.100064 3.687894 6.176350 6.947710 3.297279 4.865352 5.638032 0.959957 0.000000 4.076000 4.590202 3.979826 5.223167 3.020601 3.555007 2.047331 4.777280 3.688111 6.379907 0.959647 1.570021 4.743025 5.180822 0.000000 3.378023 3.457827 4.721040 3.163232 2.911391 2.004405 3.626720 5.169542 6.355587 2.116347 4.865297 5.464551 0.986291 1.555416 5.438538 0.000000 3.843646 3.889997 3.114065 5.175453 3.937316 4.813347 3.248503 2.996642 0.981396 6.583019 2.614713 1.622843 6.230429 6.891195 3.047173 6.514747 0.000000 3.447086 3.742449 2.451421 4.676758 3.728963 4.696430 3.224028 3.131779 1.528671 6.297970 2.939615 2.069090 6.187374 6.773232 3.298931 6.435188 0.961484 0.000000 3.743143 2.859918 3.545331 4.881249 4.469816 5.091837 4.193703 0.966160 1.770620 5.683174 4.173520 3.485151 6.205368 7.047059 5.009011 6.094399 2.732670 3.003646 0.000000 4.047085 3.225571 3.683596 5.035703 5.011049 5.680164 4.853599 1.528268 2.312745 5.921545 4.943160 4.206762 6.815926 7.622326 5.736406 6.625200 3.216585 3.278229 0.958940 0.000000 3.510756 3.267532 4.843076 2.932830 3.777561 3.187729 4.606539 5.002110 6.631548 0.965305 5.898239 6.271029 2.687350 3.122717 6.597251 1.722811 6.978265 6.811661 5.964553 6.296410 0.000000 3.501647 2.875144 4.799548 3.207928 3.906169 3.425007 4.603889 4.396290 6.191667 1.518086 5.769429 6.048504 3.108532 3.745228 6.560710 2.209987 6.652239 6.569656 5.336929 5.675831 0.960878 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.296,-.3793,.772;.1384,-1.1249,-.4137;-.828,-.4727,1.5586;1.4402,-.8125,1.4212;.4873,1.0808,.4259;1.3528,1.3209,-.0548;-.3304,1.576,.023;-1.5687,-1.6129,-1.1286;-3.2032,-.3233,-.5135;2.9784,-1.2306,.0893;-1.5281,2.2222,-.5093;-2.2949,1.5962,-.367;2.6989,1.5678,-.7403;3.3228,2.0374,-.182;-1.7587,3.0403,-.0637;3.0664,.6601,-.8576;-3.3826,.4641,.0441;-3.1001,.1921,.922;-2.5109,-1.7592,-1.2843;-2.7203,-2.5656,-.8095;3.3859,-1.0302,-.7625;2.8167,-1.4674,-1.4014; 1.1633617 0.5567257 0.4860590 -24.65598 -24.65028 -24.64751 -19.17076 -19.15947 -19.15786 -19.15336 -19.14634 -19.13742 -6.87002 -1.21365 -1.16757 -1.16737 -1.07611 -1.05733 -1.04775 -1.04170 -1.03705 -1.02200 -0.60313 -0.60010 -0.57316 -0.56675 -0.56526 -0.56127 -0.54774 -0.53740 -0.51625 -0.50642 -0.46018 -0.44796 -0.43345 -0.43157 -0.42249 -0.41652 -0.40961 -0.40495 -0.39643 -0.38856 -0.37806 -0.36883 -0.36128 -0.35291 -0.34740 -0.33925 -0.33278 -0.01994 -0.00261 0.00867 0.03501 0.03965 0.06152 0.08166 0.08616 0.09299 0.10394 0.11573 0.12885 0.13450 0.14328 0.14604 0.14872 0.15552 0.15651 0.16721 0.17267 0.17518 0.17979 0.18447 0.19674 0.20497 0.21078 0.22071 0.23511 0.23968 0.24047 0.24480 0.25703 0.26236 0.27257 0.27295 0.27570 0.28391 0.28991 0.29963 0.30686 0.31636 0.33022 0.34059 0.34948 0.35212 0.36257 0.37319 0.38038 0.39020 0.40453 0.42189 0.45941 0.46946 0.47495 0.48058 0.48897 0.49024 0.49742 0.51183 0.52253 0.54768 0.55433 0.56115 0.56871 0.58062 0.59180 0.60341 0.61262 0.64180 0.65572 0.67710 0.76813 0.91208 0.92528 0.92678 0.93281 0.95332 0.95735 0.96318 0.97612 0.98098 0.99152 0.99425 1.01312 1.02804 1.04819 1.05245 1.07344 1.09232 1.10070 1.11497 1.17626 1.20891 1.22044 1.24760 1.26195 1.26529 1.27632 1.28413 1.29852 1.30602 1.32321 1.34148 1.34805 1.36274 1.37447 1.38928 1.39765 1.40455 1.40616 1.42854 1.43975 1.44380 1.44846 1.46598 1.48331 1.50454 1.52557 1.54481 1.56170 1.58103 1.60058 1.60807 1.62481 1.66544 1.67095 1.69484 1.71920 1.72995 1.75169 1.78219 1.81358 1.88793 1.94063 1.97671 1.98846 1.99323 2.00127 2.01363 2.02482 2.05639 2.11289 2.13165 2.20968 2.26409 2.26694 2.29155 2.31371 2.33299 2.36335 2.39939 2.42307 2.53010 2.54738 2.59010 2.60879 2.63342 2.64703 2.67956 2.70341 2.72238 2.79027 2.81321 2.86429 3.07197 3.07757 3.09444 3.09836 3.10538 3.12601 3.15149 3.15611 3.16971 3.21439 3.22289 3.24331 3.28213 3.28370 3.30942 3.31194 3.33733 3.46283 3.58928 3.63432 3.67971 3.68517 3.72307 3.77497 3.79378 3.79762 3.80724 3.81539 3.82704 3.83749 3.85447 3.87381 3.88335 3.89010 3.89726 3.90093 3.92513 3.95783 3.98088 4.09369 4.26129 4.28095 4.39762 4.64003 4.66598 4.96266 4.97258 4.97929 4.99142 5.00771 5.04969 5.32173 5.35596 5.37294 5.37784 5.39718 5.55101 5.58462 5.62021 5.62821 5.64428 5.65925 5.82965 6.29661 6.34347 6.35713 6.37929 6.43128 6.44911 6.51644 6.61848 6.65544 14.55973 49.84616 49.86552 49.87649 49.88903 49.92493 49.94393 66.82663 66.83177 66.85534 1-A. 0.8634 1.1718 0.3194 1.4901 -61.6432 -47.4629 -68.6745 5.4687 -4.3606 5.8255 -2.3830 11.7973 -9.4143 5.4687 -4.3606 5.8255 27.1450 6.1957 1.4492 -14.8369 9.0913 25.1120 5.3920 -3.2056 9.7088 7.7098 -1916.1867 -495.9556 -365.2521 160.8940 7.0255 13.9257 33.6522 -34.0788 6.9368 -299.2762 -363.1177 -190.7955 11.0895 -5.7629 -28.4619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8633,.223,-.066;-.1487,.7482,.7735;1.0315,1.0123,-1.1914;2.0365,.0658,.6747;.4406,-1.1572,-.5342;.3108,-1.831,.2084;-.3224,-1.1821,-1.2183;-1.5677,1.854,.3482;-1.8931,1.9198,-1.8539;1.7874,-.4839,2.4466;-1.4514,-1.1032,-2.226;-1.5635,-.1381,-2.46;.1978,-2.7576,1.4788;.6323,-3.6159,1.4804;-1.3927,-1.5935,-3.0512;.5884,-2.2368,2.2212;-1.4526,1.5029,-2.6227;-.5125,1.6625,-2.4617;-2.2578,2.3471,-.1249;-2.2618,3.2336,.2468;1.4087,-1.0317,3.1549;.8697,-.4351,3.6839; 0.000000 1.415829 0.000000 1.384936 2.307269 0.000000 1.396385 2.291448 2.321309 0.000000 1.517452 2.384868 2.342620 2.346073 0.000000 2.144555 2.680001 3.250106 2.606390 1.011067 0.000000 2.169769 2.779053 2.578626 3.271911 1.025117 1.690407 0.000000 2.956558 1.848567 3.136008 4.036674 3.725446 4.138503 3.636233 0.000000 3.697800 3.364376 3.133008 5.027287 4.081173 4.814457 3.534532 2.227023 0.000000 2.768872 2.840057 4.005659 1.871855 3.339462 3.000703 4.286028 4.596283 6.149697 0.000000 3.432489 3.757813 3.422050 4.684681 2.538670 3.092140 1.515339 3.922319 3.077661 5.718927 0.000000 3.427966 3.639020 3.109143 4.777894 2.960370 3.674132 2.042551 3.443016 2.170486 5.951699 0.999343 0.000000 3.422420 3.592769 4.694403 3.464018 2.583063 1.576459 3.166503 5.065747 6.112027 2.938270 4.379694 5.047518 0.000000 4.145053 4.489386 5.358958 4.021958 3.184408 2.215221 3.757333 6.003415 6.938239 3.475216 4.938862 5.695860 0.961975 0.000000 4.159357 4.653890 4.015657 5.328696 3.144304 3.685543 2.161989 4.844711 3.745261 6.447434 0.961666 1.580109 4.940120 5.359620 0.000000 3.370046 3.398418 4.732787 3.129040 2.963035 2.071988 3.711072 4.989116 6.327883 2.135652 5.022274 5.563163 0.987486 1.566091 5.668910 0.000000 3.679446 3.715355 2.908587 5.011212 3.875846 4.715874 3.234007 2.993804 0.979245 6.335840 2.636090 1.652770 6.139827 6.883592 3.126432 6.450927 0.000000 3.115206 3.381545 2.102423 4.345579 3.546030 4.473434 3.110288 3.007627 1.530290 5.829928 2.930198 2.084901 5.963975 6.686693 3.423955 6.192430 0.967060 0.000000 3.775778 2.795001 3.706554 4.928006 4.441740 4.915828 4.170896 0.971222 1.817998 5.566978 4.119370 3.480086 5.887259 6.818120 4.983938 5.883650 2.756836 2.995930 0.000000 4.350578 3.304507 4.224706 5.356625 5.214591 5.680650 5.040448 1.547716 2.505062 5.920705 5.057611 4.379866 6.592559 7.537419 5.910431 6.476643 3.447416 3.586757 0.961327 0.000000 3.499383 3.356281 4.817775 2.783919 3.816026 3.244346 4.705729 5.006360 6.685943 0.972240 6.094158 6.415552 2.693417 3.175631 6.832156 1.731123 6.927619 6.518897 5.967983 6.334192 0.000000 3.807217 3.302740 5.088275 3.266206 4.300903 3.786793 5.100055 4.723135 6.621696 1.541332 6.384391 6.614855 3.272329 3.876716 7.198713 2.337629 6.994478 6.639242 5.659455 5.922775 0.962451 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.289,-.2914,.7969;.1327,-1.0824,-.3669;-.8272,-.3837,1.6114;1.4718,-.6566,1.4431;.4345,1.1612,.383;1.238,1.3533,-.1998;-.4162,1.6125,.0317;-1.4172,-1.6626,-1.1906;-3.1853,-.5315,-.4461;2.8918,-1.0989,.3064;-1.7294,2.18,-.468;-2.4325,1.4969,-.2735;2.5534,1.4805,-1.0594;3.1948,2.1652,-.8471;-2.047,3.0226,-.1305;3.0166,.6137,-.9634;-3.3121,.184,.2103;-2.8161,-.123,.9817;-2.3393,-1.7671,-1.477;-2.5168,-2.7119,-1.4827;3.4861,-.9723,-.4525;3.3036,-1.7046,-1.0497; 1.1579870 0.5531868 0.4985952 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.14D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 3.39678448e-01 4.61003412e-01 1.25652651e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001693761 -0.002975316 -0.001632217 -0.008144383 0.001955518 0.003799018 -0.001801938 0.005195089 -0.007537854 0.006351968 -0.003798277 0.005863118 -0.001761821 -0.002977197 0.000156492 0.000244363 0.003271527 -0.002012594 0.003128170 0.000935871 0.002497898 0.003844881 -0.003187749 0.003361710 -0.001026114 0.001693974 0.000758168 0.002927081 0.003469639 -0.003428362 -0.001201993 -0.000547188 0.000490711 -0.000820771 0.000475329 -0.001114765 -0.001420997 -0.000425406 -0.000474768 0.001513129 -0.003004473 0.000195988 -0.000858744 -0.001962614 -0.002568316 0.000767934 -0.000038991 0.002159406 -0.002114171 -0.001508895 -0.000782804 0.004104723 0.001318544 -0.000041084 -0.003193720 -0.000941270 -0.002730068 0.000868389 0.003697461 0.001049790 -0.000655725 -0.003183852 0.000284873 -0.002444022 0.002538276 0.001705660 0.008144383 0.002786123 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549119128461 -783.549119453195 -0.000000324733 -783.549119453175 0.000000000020 -783.549119457328 -0.000000004153 -783.549119457466 -0.000000000139 -783.549119457464 0.000000000002 -783.549119457 6 7.811818145529e+02 -3.211945436381e+03 9.709643995729e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT12264.200S Fri Sep 30 01:56:40 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.857312 -0.421545 -0.334816 -0.355972 -0.866498 0.534041 0.551202 0.310127 0.407958 0.282653 -0.718206 0.439967 -0.684092 0.279748 0.282427 0.415470 -0.635404 0.263247 -0.603952 0.269510 -0.532747 0.259571 -0.00000 -24.65846 -24.65820 -24.65510 -19.18071 -19.15536 -19.15186 -19.14846 -19.14033 -19.12848 -6.88000 -1.21638 -1.17390 -1.17066 -1.08086 -1.04967 -1.03988 -1.03430 -1.03064 -1.01327 -0.60991 -0.60523 -0.57242 -0.56186 -0.56152 -0.55958 -0.54444 -0.53076 -0.51804 -0.51011 -0.45704 -0.44572 -0.43484 -0.42783 -0.42057 -0.41581 -0.40933 -0.40736 -0.39669 -0.38471 -0.38283 -0.37243 -0.35716 -0.34799 -0.34489 -0.33271 -0.32558 -0.01636 0.00349 0.01110 0.03574 0.04113 0.06705 0.08028 0.08448 0.09750 0.10441 0.12014 0.13421 0.13841 0.14209 0.14792 0.15311 0.15429 0.16392 0.17341 0.17471 0.18138 0.18753 0.18943 0.19906 0.20477 0.20915 0.21370 0.23098 0.23663 0.24166 0.24789 0.25753 0.26152 0.27394 0.27659 0.27735 0.28429 0.29571 0.30078 0.30924 0.31912 0.32813 0.34043 0.34529 0.34781 0.35372 0.36648 0.36984 0.38869 0.40188 0.42781 0.45403 0.46806 0.47635 0.48312 0.49056 0.49751 0.50356 0.51564 0.53302 0.54115 0.54771 0.56238 0.57037 0.57464 0.58520 0.61000 0.61483 0.63688 0.64463 0.68216 0.75642 0.92027 0.92911 0.93763 0.94223 0.95477 0.96350 0.97346 0.98846 0.99133 0.99242 1.00393 1.01582 1.03710 1.05410 1.06338 1.07225 1.08766 1.09842 1.11190 1.15787 1.21433 1.22253 1.24712 1.25395 1.26446 1.28611 1.29029 1.31136 1.31479 1.32756 1.33094 1.35155 1.36429 1.36879 1.38190 1.39349 1.40506 1.41254 1.42021 1.43059 1.43421 1.44290 1.45307 1.48630 1.51350 1.51777 1.53963 1.55586 1.57324 1.57684 1.58799 1.61645 1.65466 1.67954 1.70705 1.72240 1.74503 1.76597 1.78223 1.80026 1.87367 1.93712 1.95025 1.99487 2.00435 2.01669 2.03104 2.03263 2.07779 2.10802 2.19057 2.23263 2.24575 2.26909 2.28498 2.29052 2.32805 2.34280 2.39192 2.41457 2.46832 2.48774 2.53051 2.53757 2.64549 2.65673 2.67392 2.68751 2.69840 2.76906 2.80332 2.84179 3.07178 3.07692 3.09925 3.10335 3.11176 3.12243 3.15413 3.16917 3.18221 3.20886 3.23342 3.24703 3.27669 3.28222 3.29685 3.30657 3.34110 3.44614 3.62511 3.64435 3.68711 3.70095 3.72381 3.76708 3.78117 3.79305 3.80249 3.81275 3.82379 3.83103 3.86097 3.86743 3.87750 3.88993 3.89298 3.90770 3.91842 3.94958 3.97244 4.07643 4.24124 4.25828 4.38131 4.63945 4.65860 4.95714 4.96708 4.96832 4.98738 5.00812 5.03740 5.32554 5.35429 5.35689 5.36882 5.40858 5.50640 5.60288 5.62157 5.63068 5.64490 5.65300 5.77965 6.29374 6.33796 6.34919 6.39732 6.42779 6.44685 6.50991 6.63931 6.66884 14.53045 49.84460 49.85891 49.87105 49.88804 49.92481 49.93971 66.82048 66.82554 66.84653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.849069 -0.395018 -0.347821 -0.346514 -0.806380 0.510734 0.539645 0.301139 0.374075 0.291192 -0.708168 0.412494 -0.678781 0.282838 0.287377 0.408875 -0.606545 0.270084 -0.613183 0.278387 -0.566364 0.262866 -0.00000 5.71948937e-01 2.53534458e-01 -4.25699131e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4537 0.6444 -1.0820 1.9234 -61.4406 -41.4335 -68.8350 3.7021 -4.8397 6.0943 -4.2042 15.8029 -11.5986 3.7021 -4.8397 6.0943 33.3283 2.0627 5.9821 -9.1234 8.5261 -8.2476 4.4721 -9.1688 -9.1823 -1.6868 -1892.1156 -418.6554 -417.7814 101.6076 -29.6981 15.6916 47.6272 -21.5222 13.3512 -225.6906 -348.1490 -167.8661 23.8407 -5.6505 -9.5684 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5491195 4.519E-9 8.339E-6 -11.165139,8.8601871,2.3049519,-2.9358778,-1.2601115,6.1394629 C01 [X(B1F3H12O6)] -0.1126169 -0.5804937 0.4721965 -0.000017613 0.000017060 0.000023469 0.000010846 0.000000140 -0.000008301 0.000007968 0.000001825 -0.000002283 -0.000001981 0.000003309 -0.000004416 -0.000013927 -0.000025868 -0.000011241 0.000005993 -0.000005911 0.000014993 0.000004882 0.000021513 -0.000003109 0.000003970 -0.000004445 0.000009216 0.000001592 0.000008669 -0.000002700 0.000001253 -0.000001229 0.000000373 0.000002825 -0.000019810 -0.000001492 0.000004037 0.000007939 0.000001477 0.000004919 0.000002688 -0.000002041 0.000001031 0.000001783 -0.000000037 -0.000009388 0.000005679 -0.000004540 -0.000004448 0.000003185 -0.000006853 -0.000005150 -0.000013572 -0.000001991 0.000000005 0.000003216 0.000003526 -0.000001818 -0.000009004 -0.000004498 0.000003678 0.000003523 -0.000001415 -0.000002660 -0.000003361 0.000000921 0.000003984 0.000002672 0.000000944 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8633,.223,-.066;-.1487,.7482,.7735;1.0315,1.0123,-1.1914;2.0365,.0658,.6747;.4406,-1.1572,-.5342;.3108,-1.831,.2084;-.3224,-1.1821,-1.2183;-1.5677,1.854,.3482;-1.8931,1.9198,-1.8539;1.7874,-.4839,2.4466;-1.4514,-1.1032,-2.2259;-1.5635,-.1381,-2.46;.1978,-2.7576,1.4788;.6323,-3.6159,1.4804;-1.3927,-1.5935,-3.0512;.5884,-2.2368,2.2212;-1.4526,1.5029,-2.6227;-.5125,1.6625,-2.4617;-2.2578,2.3471,-.1249;-2.2618,3.2336,.2468;1.4087,-1.0317,3.1549;.8697,-.4351,3.6839; Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 6Agua-BF3 CONF46 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8633,.223,-.066;-.1487,.7482,.7735;1.0315,1.0123,-1.1914;2.0365,.0658,.6747;.4406,-1.1572,-.5342;.3108,-1.831,.2084;-.3224,-1.1821,-1.2183;-1.5677,1.854,.3482;-1.8931,1.9198,-1.8539;1.7874,-.4839,2.4466;-1.4514,-1.1032,-2.226;-1.5635,-.1381,-2.46;.1978,-2.7576,1.4788;.6323,-3.6159,1.4804;-1.3927,-1.5935,-3.0512;.5884,-2.2368,2.2212;-1.4526,1.5029,-2.6227;-.5125,1.6625,-2.4617;-2.2578,2.3471,-.1249;-2.2618,3.2336,.2468;1.4087,-1.0317,3.1549;.8697,-.4351,3.6839; Optimization 6Agua-BF3 CONF46 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF46/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 8 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.4158 1.3849 1.3964 1.5175 1.8486 1.0111 1.0251 1.5765 1.5153 0.9712 0.9792 1.818 0.9722 0.9993 0.9617 1.6528 0.962 0.9875 1.7311 0.9671 0.9613 0.9625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 13 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 8 6 7 7 12 15 15 14 16 16 21 12 18 18 9 20 20 16 22 22 110.9292 109.1372 108.7382 113.1491 107.5464 107.1763 129.357 114.5352 115.8063 112.2334 106.8334 119.9068 107.3525 119.5663 105.5142 106.8943 163.7649 108.3758 103.6719 102.2812 101.6193 106.425 125.8287 100.596 105.6275 117.5534 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 2 17 11 5 5 2 17 11 6 7 8 9 12 6 7 8 9 12 13 11 19 19 17 13 11 19 19 17 10 8 11 1 1 10 8 11 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.1197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.2738 165.9982 159.6272 167.1005 179.4863 177.6981 187.9429 181.7999 178.3407 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 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 22 12 12 18 18 6 14 13 13 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 16 17 17 17 17 13 13 16 16 2 2 2 5 5 5 5 5 5 19 19 11 11 11 11 13 13 13 13 17 17 17 17 21 19 19 19 19 16 16 21 21 8 8 8 6 7 6 7 6 7 9 20 12 15 12 15 14 16 14 16 9 18 9 18 10 8 20 8 20 21 21 10 22 23.7188 149.0448 -94.3528 -61.3233 71.7347 178.4864 -48.4556 56.5289 -170.413 13.2616 -117.2498 8.6991 130.2053 142.0345 -96.4592 -128.9796 -10.1345 96.9108 -144.244 -77.0707 30.062 155.6081 -97.2592 -113.9991 57.8909 173.4326 -45.6488 69.8929 -9.9117 118.3675 -6.495 107.5041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00040 0.00096 0.00158 0.00203 0.00345 0.00438 0.00467 0.00608 0.00776 0.00852 0.00906 0.01156 0.01360 0.01520 0.01606 0.01710 0.01751 0.02125 0.02211 0.02234 0.02332 0.02542 0.02808 0.02940 0.03295 0.03424 0.03699 0.03772 0.04778 0.05692 0.06158 0.06575 0.06637 0.07972 0.08211 0.09104 0.09235 0.09963 0.11081 0.12683 0.16565 0.18641 0.24738 0.27137 0.29387 0.35909 0.37810 0.39817 0.40988 0.45385 0.46894 0.49341 0.50102 0.51999 0.53926 0.54036 0.54134 0.54279 0.96710 Angle between quadratic step and forces= 77.80 degrees. 1 2 0.00073185 0.00000079 0.00000044 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.67553 2.61715 2.63879 2.86757 3.49329 1.91064 1.93719 2.97907 2.86358 1.83534 1.85050 3.43552 1.83727 1.88848 1.81729 3.12328 1.81787 1.86608 3.27135 1.82748 1.81664 1.81877 1.93608 1.90480 1.89784 1.97482 1.87704 1.87058 2.25771 1.99902 2.02120 1.95884 1.86459 2.09277 1.87365 2.08683 1.84157 1.86566 2.85824 1.89152 1.80942 1.78514 1.77359 1.85747 2.19613 1.75573 1.84355 2.05169 3.02151 3.07656 2.89721 2.78602 2.91645 3.13263 3.10142 3.28022 3.17301 3.11263 0.41397 2.60132 -1.64677 -1.07029 1.25201 3.11518 -0.84571 0.98662 -2.97427 0.23146 -2.04639 0.15183 2.27251 2.47897 -1.68353 -2.25112 -0.17688 1.69141 -2.51753 -1.34514 0.52468 2.71587 -1.69749 -1.98966 1.01039 3.02697 -0.79672 1.21986 -0.17299 2.06590 -0.11336 1.87630 -0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00002 0.00002 0.00010 -0.00041 0.00008 -0.00008 -0.00040 0.00024 0.00002 0.00002 -0.00005 0.00000 0.00002 -0.00001 -0.00020 0.00000 -0.00001 -0.00008 0.00001 0.00001 -0.00001 0.00005 0.00002 0.00005 -0.00008 -0.00001 -0.00003 -0.00017 -0.00004 0.00011 0.00015 -0.00030 0.00074 -0.00002 -0.00024 0.00005 -0.00007 0.00015 0.00003 -0.00006 0.00010 0.00018 -0.00008 -0.00091 -0.00009 0.00007 0.00086 -0.00004 0.00005 0.00032 -0.00005 0.00005 0.00005 0.00031 0.00043 0.00011 -0.00003 0.00055 0.00051 0.00050 -0.00005 0.00025 -0.00014 0.00017 -0.00002 0.00028 -0.00015 0.00099 0.00004 0.00036 0.00017 0.00049 0.00026 0.00003 -0.00005 -0.00028 -0.00000 -0.00002 -0.00073 -0.00075 -0.00040 -0.00023 -0.00065 -0.00033 -0.00075 -0.00293 -0.00323 0.00335 0.00374 -0.00011 0.00002 0.00002 0.00010 -0.00041 0.00008 -0.00008 -0.00040 0.00024 0.00002 0.00002 -0.00005 0.00000 0.00002 -0.00001 -0.00020 0.00000 -0.00001 -0.00008 0.00001 0.00001 -0.00001 0.00005 0.00002 0.00005 -0.00008 -0.00001 -0.00003 -0.00017 -0.00004 0.00011 0.00015 -0.00030 0.00074 -0.00002 -0.00024 0.00005 -0.00007 0.00015 0.00003 -0.00006 0.00010 0.00018 -0.00008 -0.00091 -0.00009 0.00007 0.00086 -0.00004 0.00005 0.00032 -0.00005 0.00005 0.00005 0.00031 0.00043 0.00011 -0.00003 0.00055 0.00051 0.00050 -0.00005 0.00025 -0.00014 0.00017 -0.00002 0.00028 -0.00015 0.00099 0.00004 0.00036 0.00017 0.00049 0.00026 0.00003 -0.00005 -0.00028 -0.00000 -0.00002 -0.00073 -0.00075 -0.00040 -0.00023 -0.00065 -0.00033 -0.00075 -0.00293 -0.00323 0.00335 0.00374 2.67541 2.61717 2.63881 2.86767 3.49288 1.91072 1.93711 2.97868 2.86381 1.83536 1.85052 3.43547 1.83727 1.88850 1.81728 3.12308 1.81787 1.86607 3.27126 1.82748 1.81666 1.81876 1.93613 1.90482 1.89789 1.97475 1.87703 1.87055 2.25754 1.99897 2.02131 1.95899 1.86429 2.09351 1.87363 2.08659 1.84162 1.86558 2.85839 1.89154 1.80936 1.78525 1.77377 1.85738 2.19522 1.75564 1.84362 2.05255 3.02147 3.07661 2.89753 2.78597 2.91650 3.13267 3.10172 3.28065 3.17312 3.11261 0.41452 2.60183 -1.64627 -1.07034 1.25226 3.11504 -0.84554 0.98659 -2.97399 0.23131 -2.04540 0.15187 2.27287 2.47914 -1.68304 -2.25086 -0.17685 1.69136 -2.51781 -1.34514 0.52466 2.71514 -1.69824 -1.99006 1.01016 3.02632 -0.79705 1.21911 -0.17592 2.06267 -0.11001 1.88004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.003630 0.000732 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.570276e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 676.2713337654 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0212309673 0.000000 1.415829 0.000000 1.384936 2.307269 0.000000 1.396385 2.291448 2.321309 0.000000 1.517452 2.384868 2.342620 2.346073 0.000000 2.144555 2.680001 3.250106 2.606390 1.011067 0.000000 2.169769 2.779053 2.578626 3.271911 1.025117 1.690407 0.000000 2.956558 1.848567 3.136008 4.036674 3.725446 4.138503 3.636233 0.000000 3.697800 3.364376 3.133008 5.027287 4.081173 4.814457 3.534532 2.227023 0.000000 2.768872 2.840057 4.005659 1.871855 3.339462 3.000703 4.286028 4.596283 6.149697 0.000000 3.432489 3.757813 3.422050 4.684681 2.538670 3.092140 1.515339 3.922319 3.077661 5.718927 0.000000 3.427966 3.639020 3.109143 4.777894 2.960370 3.674132 2.042551 3.443016 2.170486 5.951699 0.999343 0.000000 3.422420 3.592769 4.694403 3.464018 2.583063 1.576459 3.166503 5.065747 6.112027 2.938270 4.379694 5.047518 0.000000 4.145053 4.489386 5.358958 4.021958 3.184408 2.215221 3.757333 6.003415 6.938239 3.475216 4.938862 5.695860 0.961975 0.000000 4.159357 4.653890 4.015657 5.328696 3.144304 3.685543 2.161989 4.844711 3.745261 6.447434 0.961666 1.580109 4.940120 5.359620 0.000000 3.370046 3.398418 4.732787 3.129040 2.963035 2.071988 3.711072 4.989116 6.327883 2.135652 5.022274 5.563163 0.987486 1.566091 5.668910 0.000000 3.679446 3.715355 2.908587 5.011212 3.875846 4.715874 3.234007 2.993804 0.979245 6.335840 2.636090 1.652770 6.139827 6.883592 3.126432 6.450927 0.000000 3.115206 3.381545 2.102423 4.345579 3.546030 4.473434 3.110288 3.007627 1.530290 5.829928 2.930198 2.084901 5.963975 6.686693 3.423955 6.192430 0.967060 0.000000 3.775778 2.795001 3.706554 4.928006 4.441740 4.915828 4.170896 0.971222 1.817998 5.566978 4.119370 3.480086 5.887259 6.818120 4.983938 5.883650 2.756836 2.995930 0.000000 4.350578 3.304507 4.224706 5.356625 5.214591 5.680650 5.040448 1.547716 2.505062 5.920705 5.057611 4.379866 6.592559 7.537419 5.910431 6.476643 3.447416 3.586757 0.961327 0.000000 3.499383 3.356281 4.817775 2.783919 3.816026 3.244346 4.705729 5.006360 6.685943 0.972240 6.094158 6.415552 2.693417 3.175631 6.832156 1.731123 6.927619 6.518897 5.967983 6.334192 0.000000 3.807217 3.302740 5.088275 3.266206 4.300903 3.786793 5.100055 4.723135 6.621696 1.541332 6.384391 6.614855 3.272329 3.876716 7.198713 2.337629 6.994478 6.639242 5.659455 5.922775 0.962451 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.289,-.2914,.7969;.1327,-1.0824,-.3669;-.8272,-.3837,1.6114;1.4718,-.6566,1.4431;.4345,1.1612,.383;1.238,1.3533,-.1998;-.4162,1.6125,.0317;-1.4172,-1.6626,-1.1906;-3.1853,-.5315,-.4461;2.8918,-1.0989,.3064;-1.7294,2.18,-.468;-2.4325,1.4969,-.2735;2.5534,1.4805,-1.0594;3.1948,2.1652,-.8471;-2.047,3.0226,-.1305;3.0166,.6137,-.9634;-3.3121,.184,.2103;-2.8161,-.123,.9817;-2.3393,-1.7671,-1.477;-2.5168,-2.7119,-1.4827;3.4861,-.9723,-.4525;3.3036,-1.7046,-1.0497; 1.1579870 0.5531868 0.4985952 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.14D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549119457447 -783.549119457 1 7.811818135393e+02 -3.211945425602e+03 9.709643898068e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.08D+01 1.05D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.53D+00 2.37D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.57D-02 2.14D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.03D-04 1.32D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.07D-07 4.19D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.72D-10 1.53D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.25D-13 3.62D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 379 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.591 -0.499 67.908 -1.650 0.379 58.318 79.749 0.050 79.654 -1.263 1.233 72.359 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3509.100S Fri Sep 30 02:04:31 2022 -24.65846 -24.65820 -24.65510 -19.18071 -19.15536 -19.15186 -19.14846 -19.14033 -19.12848 -6.88000 -1.21638 -1.17390 -1.17066 -1.08086 -1.04967 -1.03988 -1.03430 -1.03064 -1.01327 -0.60991 -0.60523 -0.57242 -0.56186 -0.56152 -0.55958 -0.54444 -0.53076 -0.51804 -0.51011 -0.45704 -0.44572 -0.43484 -0.42783 -0.42057 -0.41581 -0.40933 -0.40736 -0.39669 -0.38471 -0.38283 -0.37243 -0.35716 -0.34799 -0.34489 -0.33271 -0.32558 -0.01636 0.00349 0.01110 0.03574 0.04113 0.06705 0.08028 0.08448 0.09750 0.10441 0.12014 0.13421 0.13841 0.14209 0.14792 0.15311 0.15429 0.16392 0.17341 0.17471 0.18138 0.18753 0.18943 0.19906 0.20477 0.20915 0.21370 0.23098 0.23663 0.24166 0.24789 0.25753 0.26152 0.27394 0.27659 0.27735 0.28429 0.29571 0.30078 0.30924 0.31912 0.32813 0.34043 0.34529 0.34781 0.35372 0.36648 0.36984 0.38869 0.40188 0.42781 0.45403 0.46806 0.47635 0.48312 0.49056 0.49751 0.50356 0.51564 0.53302 0.54115 0.54771 0.56238 0.57037 0.57464 0.58520 0.61000 0.61483 0.63688 0.64463 0.68216 0.75642 0.92027 0.92911 0.93763 0.94223 0.95477 0.96350 0.97346 0.98846 0.99133 0.99242 1.00394 1.01582 1.03710 1.05410 1.06338 1.07225 1.08766 1.09842 1.11190 1.15787 1.21433 1.22253 1.24712 1.25395 1.26446 1.28611 1.29029 1.31136 1.31479 1.32756 1.33094 1.35155 1.36429 1.36879 1.38190 1.39349 1.40506 1.41254 1.42021 1.43059 1.43421 1.44290 1.45307 1.48630 1.51350 1.51777 1.53963 1.55586 1.57324 1.57684 1.58799 1.61645 1.65466 1.67954 1.70705 1.72240 1.74503 1.76597 1.78223 1.80026 1.87367 1.93712 1.95025 1.99487 2.00435 2.01669 2.03104 2.03263 2.07779 2.10802 2.19057 2.23263 2.24575 2.26909 2.28498 2.29052 2.32805 2.34280 2.39192 2.41457 2.46832 2.48774 2.53051 2.53757 2.64549 2.65673 2.67392 2.68751 2.69840 2.76906 2.80332 2.84179 3.07178 3.07692 3.09925 3.10335 3.11176 3.12243 3.15413 3.16917 3.18221 3.20886 3.23342 3.24703 3.27669 3.28222 3.29685 3.30657 3.34110 3.44614 3.62511 3.64435 3.68711 3.70095 3.72381 3.76708 3.78117 3.79305 3.80249 3.81275 3.82379 3.83103 3.86097 3.86743 3.87750 3.88993 3.89298 3.90770 3.91842 3.94958 3.97244 4.07643 4.24124 4.25828 4.38131 4.63945 4.65860 4.95714 4.96708 4.96832 4.98738 5.00812 5.03740 5.32554 5.35429 5.35689 5.36882 5.40858 5.50640 5.60288 5.62157 5.63068 5.64490 5.65300 5.77965 6.29374 6.33796 6.34919 6.39732 6.42779 6.44685 6.50991 6.63931 6.66884 14.53045 49.84460 49.85891 49.87105 49.88804 49.92481 49.93971 66.82048 66.82554 66.84653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.849069 -0.395018 -0.347821 -0.346514 -0.806380 0.510734 0.539645 0.301139 0.374075 0.291192 -0.708167 0.412494 -0.678781 0.282838 0.287377 0.408875 -0.606545 0.270084 -0.613183 0.278387 -0.566364 0.262866 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.849069 -0.395018 -0.347821 -0.346514 0.243999 -0.008297 0.012931 0.037614 -0.033657 -0.012306 -0.00000 5.71948936e-01 2.53534463e-01 -4.25698964e-01 7.25906023e+01 -4.98736570e-01 6.79078106e+01 -1.64999504e+00 3.79058823e-01 5.83184388e+01 -7.8773 -2.0214 -0.0016 -0.0013 -0.0012 3.1228 22.0353 29.3407 51.9650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5491195 1.273E-9 8.336E-6 0.163934 0.182395 -783.3667245 -783.3657803 -783.4322667 -11.1651384,8.860188,2.3049504,-2.9358769,-1.260113,6.1394634 C01 [X(B1F3H12O6)] -0.1126168 -0.5804937 0.4721964 1.8403265 -0.0746282 0.1636889 0.002938 1.9396751 -0.0547405 0.0836776 0.0131697 1.8833197 -0.8442935 0.3134908 0.1466525 0.2656098 -0.6927698 -0.0915761 0.17879 -0.1481116 -0.6708724 -0.5254544 -0.0199814 -0.0017274 -0.0160841 -0.6967517 0.3206148 -0.012182 0.2990082 -0.8829517 -0.8963567 0.0653949 -0.3200363 0.0298358 -0.495063 0.0814441 -0.2942325 0.1084457 -0.8193364 -0.7732199 -0.103687 -0.3597244 -0.0855774 -1.1439165 0.1261191 -0.3528181 0.1255301 -1.1606579 0.2503476 -0.006418 -0.036975 -0.0564768 0.7456009 -0.5370315 0.0196538 -0.5553393 0.8811766 0.8150025 -0.0380481 0.6414828 -0.0280749 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0.000001025 0.000001791 -0.000000037 -0.000009394 0.000005687 -0.000004530 -0.000004446 0.000003185 -0.000006855 -0.000005145 -0.000013568 -0.000002011 0.000000016 0.000003214 0.000003528 -0.000001830 -0.000009013 -0.000004502 0.000003678 0.000003536 -0.000001413 -0.000002646 -0.000003380 0.000000938 0.000003968 0.000002683 0.000000953 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8633,.223,-.066;-.1487,.7482,.7735;1.0315,1.0123,-1.1914;2.0365,.0658,.6747;.4406,-1.1572,-.5342;.3108,-1.831,.2084;-.3224,-1.1821,-1.2183;-1.5677,1.854,.3482;-1.8931,1.9198,-1.8539;1.7874,-.4839,2.4466;-1.4514,-1.1032,-2.2259;-1.5635,-.1381,-2.46;.1978,-2.7576,1.4788;.6323,-3.6159,1.4804;-1.3927,-1.5935,-3.0512;.5884,-2.2368,2.2212;-1.4526,1.5029,-2.6227;-.5125,1.6625,-2.4617;-2.2578,2.3471,-.1249;-2.2618,3.2336,.2468;1.4087,-1.0317,3.1549;.8697,-.4351,3.6839; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8633,.223,-.066;-.1487,.7482,.7735;1.0315,1.0123,-1.1914;2.0365,.0658,.6747;.4406,-1.1572,-.5342;.3108,-1.831,.2084;-.3224,-1.1821,-1.2183;-1.5677,1.854,.3482;-1.8931,1.9198,-1.8539;1.7874,-.4839,2.4466;-1.4514,-1.1032,-2.226;-1.5635,-.1381,-2.46;.1978,-2.7576,1.4788;.6323,-3.6159,1.4804;-1.3927,-1.5935,-3.0512;.5884,-2.2368,2.2212;-1.4526,1.5029,-2.6227;-.5125,1.6625,-2.4617;-2.2578,2.3471,-.1249;-2.2618,3.2336,.2468;1.4087,-1.0317,3.1549;.8697,-.4351,3.6839; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-BF3 CONF46 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 676.2713337654 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0212309673 0.000000 1.415829 0.000000 1.384936 2.307269 0.000000 1.396385 2.291448 2.321309 0.000000 1.517452 2.384868 2.342620 2.346073 0.000000 2.144555 2.680001 3.250106 2.606390 1.011067 0.000000 2.169769 2.779053 2.578626 3.271911 1.025117 1.690407 0.000000 2.956558 1.848567 3.136008 4.036674 3.725446 4.138503 3.636233 0.000000 3.697800 3.364376 3.133008 5.027287 4.081173 4.814457 3.534532 2.227023 0.000000 2.768872 2.840057 4.005659 1.871855 3.339462 3.000703 4.286028 4.596283 6.149697 0.000000 3.432489 3.757813 3.422050 4.684681 2.538670 3.092140 1.515339 3.922319 3.077661 5.718927 0.000000 3.427966 3.639020 3.109143 4.777894 2.960370 3.674132 2.042551 3.443016 2.170486 5.951699 0.999343 0.000000 3.422420 3.592769 4.694403 3.464018 2.583063 1.576459 3.166503 5.065747 6.112027 2.938270 4.379694 5.047518 0.000000 4.145053 4.489386 5.358958 4.021958 3.184408 2.215221 3.757333 6.003415 6.938239 3.475216 4.938862 5.695860 0.961975 0.000000 4.159357 4.653890 4.015657 5.328696 3.144304 3.685543 2.161989 4.844711 3.745261 6.447434 0.961666 1.580109 4.940120 5.359620 0.000000 3.370046 3.398418 4.732787 3.129040 2.963035 2.071988 3.711072 4.989116 6.327883 2.135652 5.022274 5.563163 0.987486 1.566091 5.668910 0.000000 3.679446 3.715355 2.908587 5.011212 3.875846 4.715874 3.234007 2.993804 0.979245 6.335840 2.636090 1.652770 6.139827 6.883592 3.126432 6.450927 0.000000 3.115206 3.381545 2.102423 4.345579 3.546030 4.473434 3.110288 3.007627 1.530290 5.829928 2.930198 2.084901 5.963975 6.686693 3.423955 6.192430 0.967060 0.000000 3.775778 2.795001 3.706554 4.928006 4.441740 4.915828 4.170896 0.971222 1.817998 5.566978 4.119370 3.480086 5.887259 6.818120 4.983938 5.883650 2.756836 2.995930 0.000000 4.350578 3.304507 4.224706 5.356625 5.214591 5.680650 5.040448 1.547716 2.505062 5.920705 5.057611 4.379866 6.592559 7.537419 5.910431 6.476643 3.447416 3.586757 0.961327 0.000000 3.499383 3.356281 4.817775 2.783919 3.816026 3.244346 4.705729 5.006360 6.685943 0.972240 6.094158 6.415552 2.693417 3.175631 6.832156 1.731123 6.927619 6.518897 5.967983 6.334192 0.000000 3.807217 3.302740 5.088275 3.266206 4.300903 3.786793 5.100055 4.723135 6.621696 1.541332 6.384391 6.614855 3.272329 3.876716 7.198713 2.337629 6.994478 6.639242 5.659455 5.922775 0.962451 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.289,-.2914,.7969;.1327,-1.0824,-.3669;-.8272,-.3837,1.6114;1.4718,-.6566,1.4431;.4345,1.1612,.383;1.238,1.3533,-.1998;-.4162,1.6125,.0317;-1.4172,-1.6626,-1.1906;-3.1853,-.5315,-.4461;2.8918,-1.0989,.3064;-1.7294,2.18,-.468;-2.4325,1.4969,-.2735;2.5534,1.4805,-1.0594;3.1948,2.1652,-.8471;-2.047,3.0226,-.1305;3.0166,.6137,-.9634;-3.3121,.184,.2103;-2.8161,-.123,.9817;-2.3393,-1.7671,-1.477;-2.5168,-2.7119,-1.4827;3.4861,-.9723,-.4525;3.3036,-1.7046,-1.0497; 1.1579870 0.5531868 0.4985952 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.14D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549119457450 -783.549119457 1 7.811818143327e+02 -3.211945424419e+03 9.709643878303e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT69.600S Fri Sep 30 02:04:41 2022 -24.65846 -24.65820 -24.65510 -19.18071 -19.15536 -19.15186 -19.14846 -19.14033 -19.12848 -6.88000 -1.21638 -1.17390 -1.17066 -1.08086 -1.04967 -1.03988 -1.03430 -1.03064 -1.01327 -0.60991 -0.60523 -0.57242 -0.56186 -0.56152 -0.55958 -0.54444 -0.53076 -0.51804 -0.51011 -0.45704 -0.44572 -0.43484 -0.42783 -0.42057 -0.41581 -0.40933 -0.40736 -0.39669 -0.38471 -0.38283 -0.37243 -0.35716 -0.34799 -0.34489 -0.33271 -0.32558 -0.01636 0.00349 0.01110 0.03574 0.04113 0.06705 0.08028 0.08448 0.09750 0.10441 0.12014 0.13421 0.13841 0.14209 0.14792 0.15311 0.15429 0.16392 0.17341 0.17471 0.18138 0.18753 0.18943 0.19906 0.20477 0.20915 0.21370 0.23098 0.23663 0.24166 0.24789 0.25753 0.26152 0.27394 0.27659 0.27735 0.28429 0.29571 0.30078 0.30924 0.31912 0.32813 0.34043 0.34529 0.34781 0.35372 0.36648 0.36984 0.38869 0.40188 0.42781 0.45403 0.46806 0.47635 0.48312 0.49056 0.49751 0.50356 0.51564 0.53302 0.54115 0.54771 0.56238 0.57037 0.57464 0.58520 0.61000 0.61483 0.63688 0.64463 0.68216 0.75642 0.92027 0.92911 0.93763 0.94223 0.95477 0.96350 0.97346 0.98846 0.99133 0.99242 1.00394 1.01582 1.03710 1.05410 1.06338 1.07225 1.08766 1.09842 1.11190 1.15787 1.21433 1.22253 1.24712 1.25395 1.26446 1.28611 1.29029 1.31136 1.31479 1.32756 1.33094 1.35155 1.36429 1.36879 1.38190 1.39349 1.40506 1.41254 1.42021 1.43059 1.43421 1.44290 1.45307 1.48630 1.51350 1.51777 1.53963 1.55586 1.57324 1.57684 1.58799 1.61645 1.65466 1.67954 1.70705 1.72240 1.74503 1.76597 1.78223 1.80026 1.87367 1.93712 1.95025 1.99487 2.00435 2.01669 2.03104 2.03263 2.07779 2.10802 2.19057 2.23263 2.24575 2.26909 2.28498 2.29052 2.32805 2.34280 2.39192 2.41457 2.46832 2.48774 2.53051 2.53757 2.64549 2.65673 2.67392 2.68751 2.69840 2.76906 2.80332 2.84179 3.07178 3.07692 3.09925 3.10335 3.11176 3.12243 3.15413 3.16917 3.18221 3.20886 3.23342 3.24703 3.27669 3.28222 3.29685 3.30657 3.34110 3.44614 3.62511 3.64435 3.68711 3.70095 3.72381 3.76708 3.78117 3.79305 3.80249 3.81275 3.82379 3.83103 3.86097 3.86743 3.87750 3.88993 3.89298 3.90770 3.91842 3.94958 3.97244 4.07643 4.24124 4.25828 4.38131 4.63945 4.65860 4.95714 4.96708 4.96832 4.98738 5.00812 5.03740 5.32554 5.35429 5.35689 5.36882 5.40858 5.50640 5.60288 5.62157 5.63068 5.64490 5.65300 5.77965 6.29374 6.33796 6.34919 6.39732 6.42779 6.44685 6.50991 6.63931 6.66884 14.53045 49.84460 49.85891 49.87105 49.88804 49.92481 49.93971 66.82048 66.82554 66.84653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.849069 -0.395018 -0.347821 -0.346514 -0.806380 0.510734 0.539645 0.301139 0.374075 0.291192 -0.708168 0.412494 -0.678781 0.282838 0.287377 0.408875 -0.606544 0.270084 -0.613183 0.278387 -0.566364 0.262866 0.00000 1.4537 0.6444 -1.0820 1.9234 -61.4406 -41.4335 -68.8350 3.7021 -4.8397 6.0943 -4.2042 15.8029 -11.5986 3.7021 -4.8397 6.0943 33.3283 2.0627 5.9821 -9.1234 8.5261 -8.2476 4.4721 -9.1688 -9.1823 -1.6868 -1892.1156 -418.6554 -417.7814 101.6076 -29.6981 15.6916 47.6272 -21.5222 13.3512 -225.6906 -348.1491 -167.8661 23.8407 -5.6505 -9.5684 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491195 RMSD=1.387e-09 Dipole=-0.112617,-0.5804938,0.4721963 Quadrupole=-11.165139,8.8601868,2.3049523,-2.9358784,-1.2601108,6.139462 PG=C01 [X(B1F3H12O6)] 0 0.8632593193 0.2229790049 -0.0659532834 0 -0.1487155297 0.7481714055 0.7734818465 0 1.0314845395 1.0123282286 -1.1914202555 0 2.0365494146 0.0658247515 0.6747121343 0 0.4406283109 -1.1571778786 -0.5341541703 0 0.3108453289 -1.8309609318 0.2084289956 0 -0.3224262459 -1.1821010804 -1.2182536229 0 -1.5677056966 1.8539705496 0.3481883192 0 -1.8931197065 1.919790869 -1.8539481543 0 1.7874161685 -0.4839037048 2.4465960449 0 -1.4513970234 -1.1032029549 -2.2259498561 0 -1.5634986876 -0.138139465 -2.4599849606 0 0.1977665692 -2.757611924 1.4787646885 0 0.6322517662 -3.615874696 1.480429157 0 -1.3926724911 -1.5935035922 -3.0511519236 0 0.5883891468 -2.2367759111 2.2212421105 0 -1.4525899802 1.5028547777 -2.6227254524 0 -0.5124780522 1.6624617063 -2.4617299169 0 -2.2578187582 2.3471011732 -0.124926627 0 -2.2617502958 3.2336275776 0.2468326072 0 1.4086681667 -1.0317080835 3.1549117897 0 0.8696520837 -0.4351378241 3.6839455632 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8633,.223,-.066;-.1487,.7482,.7735;1.0315,1.0123,-1.1914;2.0365,.0658,.6747;.4406,-1.1572,-.5342;.3108,-1.831,.2084;-.3224,-1.1821,-1.2183;-1.5677,1.854,.3482;-1.8931,1.9198,-1.8539;1.7874,-.4839,2.4466;-1.4514,-1.1032,-2.226;-1.5635,-.1381,-2.46;.1978,-2.7576,1.4788;.6323,-3.6159,1.4804;-1.3927,-1.5935,-3.0512;.5884,-2.2368,2.2212;-1.4526,1.5029,-2.6227;-.5125,1.6625,-2.4617;-2.2578,2.3471,-.1249;-2.2618,3.2336,.2468;1.4087,-1.0317,3.1549;.8697,-.4351,3.6839; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-BF3 CONF46 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 676.2713337654 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0212309673 0.000000 1.415829 0.000000 1.384936 2.307269 0.000000 1.396385 2.291448 2.321309 0.000000 1.517452 2.384868 2.342620 2.346073 0.000000 2.144555 2.680001 3.250106 2.606390 1.011067 0.000000 2.169769 2.779053 2.578626 3.271911 1.025117 1.690407 0.000000 2.956558 1.848567 3.136008 4.036674 3.725446 4.138503 3.636233 0.000000 3.697800 3.364376 3.133008 5.027287 4.081173 4.814457 3.534532 2.227023 0.000000 2.768872 2.840057 4.005659 1.871855 3.339462 3.000703 4.286028 4.596283 6.149697 0.000000 3.432489 3.757813 3.422050 4.684681 2.538670 3.092140 1.515339 3.922319 3.077661 5.718927 0.000000 3.427966 3.639020 3.109143 4.777894 2.960370 3.674132 2.042551 3.443016 2.170486 5.951699 0.999343 0.000000 3.422420 3.592769 4.694403 3.464018 2.583063 1.576459 3.166503 5.065747 6.112027 2.938270 4.379694 5.047518 0.000000 4.145053 4.489386 5.358958 4.021958 3.184408 2.215221 3.757333 6.003415 6.938239 3.475216 4.938862 5.695860 0.961975 0.000000 4.159357 4.653890 4.015657 5.328696 3.144304 3.685543 2.161989 4.844711 3.745261 6.447434 0.961666 1.580109 4.940120 5.359620 0.000000 3.370046 3.398418 4.732787 3.129040 2.963035 2.071988 3.711072 4.989116 6.327883 2.135652 5.022274 5.563163 0.987486 1.566091 5.668910 0.000000 3.679446 3.715355 2.908587 5.011212 3.875846 4.715874 3.234007 2.993804 0.979245 6.335840 2.636090 1.652770 6.139827 6.883592 3.126432 6.450927 0.000000 3.115206 3.381545 2.102423 4.345579 3.546030 4.473434 3.110288 3.007627 1.530290 5.829928 2.930198 2.084901 5.963975 6.686693 3.423955 6.192430 0.967060 0.000000 3.775778 2.795001 3.706554 4.928006 4.441740 4.915828 4.170896 0.971222 1.817998 5.566978 4.119370 3.480086 5.887259 6.818120 4.983938 5.883650 2.756836 2.995930 0.000000 4.350578 3.304507 4.224706 5.356625 5.214591 5.680650 5.040448 1.547716 2.505062 5.920705 5.057611 4.379866 6.592559 7.537419 5.910431 6.476643 3.447416 3.586757 0.961327 0.000000 3.499383 3.356281 4.817775 2.783919 3.816026 3.244346 4.705729 5.006360 6.685943 0.972240 6.094158 6.415552 2.693417 3.175631 6.832156 1.731123 6.927619 6.518897 5.967983 6.334192 0.000000 3.807217 3.302740 5.088275 3.266206 4.300903 3.786793 5.100055 4.723135 6.621696 1.541332 6.384391 6.614855 3.272329 3.876716 7.198713 2.337629 6.994478 6.639242 5.659455 5.922775 0.962451 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.289,-.2914,.7969;.1327,-1.0824,-.3669;-.8272,-.3837,1.6114;1.4718,-.6566,1.4431;.4345,1.1612,.383;1.238,1.3533,-.1998;-.4162,1.6125,.0317;-1.4172,-1.6626,-1.1906;-3.1853,-.5315,-.4461;2.8918,-1.0989,.3064;-1.7294,2.18,-.468;-2.4325,1.4969,-.2735;2.5534,1.4805,-1.0594;3.1948,2.1652,-.8471;-2.047,3.0226,-.1305;3.0166,.6137,-.9634;-3.3121,.184,.2103;-2.8161,-.123,.9817;-2.3393,-1.7671,-1.477;-2.5168,-2.7119,-1.4827;3.4861,-.9723,-.4525;3.3036,-1.7046,-1.0497; 1.1579870 0.5531868 0.4985952 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.14D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549119457450 -783.549119457 1 7.811818143327e+02 -3.211945424419e+03 9.709643878303e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.7051 160.91 0.0505 0.000 46 47 0.63111 46 48 0.30041 -783.265962352 2 Singlet-A 7.7580 159.81 0.0314 0.000 45 47 0.59131 45 48 0.27989 45 49 0.21532 3 Singlet-A 7.9455 156.04 0.0597 0.000 43 47 0.16002 44 47 0.62608 44 48 -0.22768 4 Singlet-A 8.1115 152.85 0.0495 0.000 42 47 -0.22402 42 48 0.17559 43 47 0.57309 43 49 -0.12468 44 47 -0.16437 44 49 0.11969 5 Singlet-A 8.2611 150.08 0.0258 0.000 46 47 -0.30743 46 48 0.60762 6 Singlet-A 8.2819 149.70 0.0513 0.000 42 47 0.53688 42 49 -0.12930 43 47 0.13745 43 48 0.28339 43 49 -0.10341 44 48 -0.10414 46 48 0.14506 46 49 0.12976 7 Singlet-A 8.3790 147.97 0.0111 0.000 45 47 -0.37414 45 48 0.45568 45 49 0.27201 45 50 -0.11316 46 49 -0.21682 8 Singlet-A 8.4779 146.24 0.0044 0.000 42 47 -0.10734 43 47 -0.11124 45 48 0.17964 45 49 0.12059 46 49 0.62915 9 Singlet-A 8.6461 143.40 0.0051 0.000 45 48 -0.40466 45 49 0.53762 10 Singlet-A 8.7814 141.19 0.0028 0.000 41 47 -0.22687 42 47 -0.23574 42 48 0.11468 43 47 -0.26301 43 48 0.38183 43 49 -0.19305 44 48 -0.26077 44 49 0.12814 11 Singlet-A 8.8310 140.40 0.0044 0.000 41 47 0.49885 43 47 -0.13045 44 47 -0.15154 44 48 -0.35229 44 49 0.22822 12 Singlet-A 8.8640 139.87 0.0047 0.000 41 47 0.40355 42 48 0.10474 43 48 0.27521 43 49 -0.18457 44 47 0.22015 44 48 0.37163 13 Singlet-A 8.9414 138.66 0.0015 0.000 41 47 -0.14500 42 47 0.18045 42 48 0.10362 44 48 0.26618 44 49 0.54724 44 50 0.15231 44 51 0.12144 14 Singlet-A 9.0448 137.08 0.0024 0.000 42 47 -0.10644 42 48 -0.16174 43 48 0.35505 43 49 0.53012 15 Singlet-A 9.1438 135.59 0.0013 0.000 40 47 -0.25739 42 48 0.53358 43 49 0.20753 44 49 -0.16724 46 50 0.10274 46 51 -0.14337 16 Singlet-A 9.1572 135.40 0.0026 0.000 39 47 -0.16808 40 47 0.58463 42 48 0.24706 43 49 0.12580 46 50 -0.13687 17 Singlet-A 9.1851 134.98 0.0082 0.000 39 47 -0.23369 40 47 0.16900 42 48 -0.13637 46 50 0.47501 46 51 -0.34316 46 52 0.15984 18 Singlet-A 9.2239 134.42 0.0081 0.000 42 47 0.11806 42 49 0.59264 42 50 0.13763 43 48 0.14609 43 50 -0.15135 43 51 -0.14153 44 48 -0.10651 19 Singlet-A 9.2515 134.02 0.0144 0.000 39 47 0.53217 39 48 0.19039 40 47 0.15773 45 50 0.13327 46 50 0.27566 20 Singlet-A 9.3128 133.13 0.0010 0.000 45 50 -0.20093 46 49 0.13773 46 50 0.34996 46 51 0.51663 PT3048.400S Fri Sep 30 02:11:51 2022 -24.65846 -24.65820 -24.65510 -19.18071 -19.15536 -19.15186 -19.14846 -19.14033 -19.12848 -6.88000 -1.21638 -1.17390 -1.17066 -1.08086 -1.04967 -1.03988 -1.03430 -1.03064 -1.01327 -0.60991 -0.60523 -0.57242 -0.56186 -0.56152 -0.55958 -0.54444 -0.53076 -0.51804 -0.51011 -0.45704 -0.44572 -0.43484 -0.42783 -0.42057 -0.41581 -0.40933 -0.40736 -0.39669 -0.38471 -0.38283 -0.37243 -0.35716 -0.34799 -0.34489 -0.33271 -0.32558 -0.01636 0.00349 0.01110 0.03574 0.04113 0.06705 0.08028 0.08448 0.09750 0.10441 0.12014 0.13421 0.13841 0.14209 0.14792 0.15311 0.15429 0.16392 0.17341 0.17471 0.18138 0.18753 0.18943 0.19906 0.20477 0.20915 0.21370 0.23098 0.23663 0.24166 0.24789 0.25753 0.26152 0.27394 0.27659 0.27735 0.28429 0.29571 0.30078 0.30924 0.31912 0.32813 0.34043 0.34529 0.34781 0.35372 0.36648 0.36984 0.38869 0.40188 0.42781 0.45403 0.46806 0.47635 0.48312 0.49056 0.49751 0.50356 0.51564 0.53302 0.54115 0.54771 0.56238 0.57037 0.57464 0.58520 0.61000 0.61483 0.63688 0.64463 0.68216 0.75642 0.92027 0.92911 0.93763 0.94223 0.95477 0.96350 0.97346 0.98846 0.99133 0.99242 1.00394 1.01582 1.03710 1.05410 1.06338 1.07225 1.08766 1.09842 1.11190 1.15787 1.21433 1.22253 1.24712 1.25395 1.26446 1.28611 1.29029 1.31136 1.31479 1.32756 1.33094 1.35155 1.36429 1.36879 1.38190 1.39349 1.40506 1.41254 1.42021 1.43059 1.43421 1.44290 1.45307 1.48630 1.51350 1.51777 1.53963 1.55586 1.57324 1.57684 1.58799 1.61645 1.65466 1.67954 1.70705 1.72240 1.74503 1.76597 1.78223 1.80026 1.87367 1.93712 1.95025 1.99487 2.00435 2.01669 2.03104 2.03263 2.07779 2.10802 2.19057 2.23263 2.24575 2.26909 2.28498 2.29052 2.32805 2.34280 2.39192 2.41457 2.46832 2.48774 2.53051 2.53757 2.64549 2.65673 2.67392 2.68751 2.69840 2.76906 2.80332 2.84179 3.07178 3.07692 3.09925 3.10335 3.11176 3.12243 3.15413 3.16917 3.18221 3.20886 3.23342 3.24703 3.27669 3.28222 3.29685 3.30657 3.34110 3.44614 3.62511 3.64435 3.68711 3.70095 3.72381 3.76708 3.78117 3.79305 3.80249 3.81275 3.82379 3.83103 3.86097 3.86743 3.87750 3.88993 3.89298 3.90770 3.91842 3.94958 3.97244 4.07643 4.24124 4.25828 4.38131 4.63945 4.65860 4.95714 4.96708 4.96832 4.98738 5.00812 5.03740 5.32554 5.35429 5.35689 5.36882 5.40858 5.50640 5.60288 5.62157 5.63068 5.64490 5.65300 5.77965 6.29374 6.33796 6.34919 6.39732 6.42779 6.44685 6.50991 6.63931 6.66884 14.53045 49.84460 49.85891 49.87105 49.88804 49.92481 49.93971 66.82048 66.82554 66.84653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.849069 -0.395018 -0.347821 -0.346514 -0.806380 0.510734 0.539645 0.301139 0.374075 0.291192 -0.708168 0.412494 -0.678781 0.282838 0.287377 0.408875 -0.606544 0.270084 -0.613183 0.278387 -0.566364 0.262866 -0.00000 1.4537 0.6444 -1.0820 1.9234 -61.4406 -41.4335 -68.8350 3.7021 -4.8397 6.0943 -4.2042 15.8029 -11.5986 3.7021 -4.8397 6.0943 33.3283 2.0627 5.9821 -9.1234 8.5261 -8.2476 4.4721 -9.1688 -9.1823 -1.6868 -1892.1156 -418.6554 -417.7814 101.6076 -29.6981 15.6916 47.6272 -21.5222 13.3512 -225.6906 -348.1491 -167.8661 23.8407 -5.6505 -9.5684 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491195 RMSD=1.387e-09 PG=C01 [X(B1F3H12O6)] 0 0.8632593193 0.2229790049 -0.0659532834 0 -0.1487155297 0.7481714055 0.7734818465 0 1.0314845395 1.0123282286 -1.1914202555 0 2.0365494146 0.0658247515 0.6747121343 0 0.4406283109 -1.1571778786 -0.5341541703 0 0.3108453289 -1.8309609318 0.2084289956 0 -0.3224262459 -1.1821010804 -1.2182536229 0 -1.5677056966 1.8539705496 0.3481883192 0 -1.8931197065 1.919790869 -1.8539481543 0 1.7874161685 -0.4839037048 2.4465960449 0 -1.4513970234 -1.1032029549 -2.2259498561 0 -1.5634986876 -0.138139465 -2.4599849606 0 0.1977665692 -2.757611924 1.4787646885 0 0.6322517662 -3.615874696 1.480429157 0 -1.3926724911 -1.5935035922 -3.0511519236 0 0.5883891468 -2.2367759111 2.2212421105 0 -1.4525899802 1.5028547777 -2.6227254524 0 -0.5124780522 1.6624617063 -2.4617299169 0 -2.2578187582 2.3471011732 -0.124926627 0 -2.2617502958 3.2336275776 0.2468326072 0 1.4086681667 -1.0317080835 3.1549117897 0 0.8696520837 -0.4351378241 3.6839455632 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8633,.223,-.066;-.1487,.7482,.7735;1.0315,1.0123,-1.1914;2.0365,.0658,.6747;.4406,-1.1572,-.5342;.3108,-1.831,.2084;-.3224,-1.1821,-1.2183;-1.5677,1.854,.3482;-1.8931,1.9198,-1.8539;1.7874,-.4839,2.4466;-1.4514,-1.1032,-2.226;-1.5635,-.1381,-2.46;.1978,-2.7576,1.4788;.6323,-3.6159,1.4804;-1.3927,-1.5935,-3.0512;.5884,-2.2368,2.2212;-1.4526,1.5029,-2.6227;-.5125,1.6625,-2.4617;-2.2578,2.3471,-.1249;-2.2618,3.2336,.2468;1.4087,-1.0317,3.1549;.8697,-.4351,3.6839; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-BF3 CONF46 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 676.2713337654 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0212309673 0.000000 1.415829 0.000000 1.384936 2.307269 0.000000 1.396385 2.291448 2.321309 0.000000 1.517452 2.384868 2.342620 2.346073 0.000000 2.144555 2.680001 3.250106 2.606390 1.011067 0.000000 2.169769 2.779053 2.578626 3.271911 1.025117 1.690407 0.000000 2.956558 1.848567 3.136008 4.036674 3.725446 4.138503 3.636233 0.000000 3.697800 3.364376 3.133008 5.027287 4.081173 4.814457 3.534532 2.227023 0.000000 2.768872 2.840057 4.005659 1.871855 3.339462 3.000703 4.286028 4.596283 6.149697 0.000000 3.432489 3.757813 3.422050 4.684681 2.538670 3.092140 1.515339 3.922319 3.077661 5.718927 0.000000 3.427966 3.639020 3.109143 4.777894 2.960370 3.674132 2.042551 3.443016 2.170486 5.951699 0.999343 0.000000 3.422420 3.592769 4.694403 3.464018 2.583063 1.576459 3.166503 5.065747 6.112027 2.938270 4.379694 5.047518 0.000000 4.145053 4.489386 5.358958 4.021958 3.184408 2.215221 3.757333 6.003415 6.938239 3.475216 4.938862 5.695860 0.961975 0.000000 4.159357 4.653890 4.015657 5.328696 3.144304 3.685543 2.161989 4.844711 3.745261 6.447434 0.961666 1.580109 4.940120 5.359620 0.000000 3.370046 3.398418 4.732787 3.129040 2.963035 2.071988 3.711072 4.989116 6.327883 2.135652 5.022274 5.563163 0.987486 1.566091 5.668910 0.000000 3.679446 3.715355 2.908587 5.011212 3.875846 4.715874 3.234007 2.993804 0.979245 6.335840 2.636090 1.652770 6.139827 6.883592 3.126432 6.450927 0.000000 3.115206 3.381545 2.102423 4.345579 3.546030 4.473434 3.110288 3.007627 1.530290 5.829928 2.930198 2.084901 5.963975 6.686693 3.423955 6.192430 0.967060 0.000000 3.775778 2.795001 3.706554 4.928006 4.441740 4.915828 4.170896 0.971222 1.817998 5.566978 4.119370 3.480086 5.887259 6.818120 4.983938 5.883650 2.756836 2.995930 0.000000 4.350578 3.304507 4.224706 5.356625 5.214591 5.680650 5.040448 1.547716 2.505062 5.920705 5.057611 4.379866 6.592559 7.537419 5.910431 6.476643 3.447416 3.586757 0.961327 0.000000 3.499383 3.356281 4.817775 2.783919 3.816026 3.244346 4.705729 5.006360 6.685943 0.972240 6.094158 6.415552 2.693417 3.175631 6.832156 1.731123 6.927619 6.518897 5.967983 6.334192 0.000000 3.807217 3.302740 5.088275 3.266206 4.300903 3.786793 5.100055 4.723135 6.621696 1.541332 6.384391 6.614855 3.272329 3.876716 7.198713 2.337629 6.994478 6.639242 5.659455 5.922775 0.962451 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.289,-.2914,.7969;.1327,-1.0824,-.3669;-.8272,-.3837,1.6114;1.4718,-.6566,1.4431;.4345,1.1612,.383;1.238,1.3533,-.1998;-.4162,1.6125,.0317;-1.4172,-1.6626,-1.1906;-3.1853,-.5315,-.4461;2.8918,-1.0989,.3064;-1.7294,2.18,-.468;-2.4325,1.4969,-.2735;2.5534,1.4805,-1.0594;3.1948,2.1652,-.8471;-2.047,3.0226,-.1305;3.0166,.6137,-.9634;-3.3121,.184,.2103;-2.8161,-.123,.9817;-2.3393,-1.7671,-1.477;-2.5168,-2.7119,-1.4827;3.4861,-.9723,-.4525;3.3036,-1.7046,-1.0497; 1.1579870 0.5531868 0.4985952 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 4.28D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.553948406991 -783.591650251011 -0.037701844020 -783.591852176311 -0.000201925300 -783.592119874226 -0.000267697914 -783.592137524942 -0.000017650716 -783.592138627606 -0.000001102664 -783.592138693764 -0.000000066158 -783.592138705243 -0.000000011480 -783.592138705353 -0.000000000109 -783.592138705504 -0.000000000151 -783.592138706 10 7.810549455361e+02 -3.212150699373e+03 9.712535123333e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1402.500S Fri Sep 30 02:15:00 2022 -24.65512 -24.65440 -24.65150 -19.17733 -19.15438 -19.15050 -19.14740 -19.13873 -19.12751 -6.86784 -1.21075 -1.16907 -1.16566 -1.07717 -1.04719 -1.03740 -1.03169 -1.02769 -1.01074 -0.60607 -0.60028 -0.56981 -0.55928 -0.55857 -0.55626 -0.54085 -0.52755 -0.51352 -0.50579 -0.45550 -0.44405 -0.43227 -0.42574 -0.41933 -0.41410 -0.40737 -0.40584 -0.39489 -0.38392 -0.38060 -0.37074 -0.35665 -0.34737 -0.34436 -0.33173 -0.32526 -0.01599 0.00348 0.01041 0.03485 0.04034 0.06654 0.07923 0.08325 0.09599 0.10299 0.11769 0.13308 0.13636 0.13997 0.14613 0.15133 0.15219 0.16314 0.16995 0.17260 0.17905 0.18391 0.18639 0.19269 0.20050 0.20426 0.20951 0.22271 0.23228 0.23484 0.24394 0.25134 0.25543 0.26543 0.27021 0.27099 0.27618 0.28766 0.28946 0.30535 0.30735 0.31324 0.31765 0.32763 0.33370 0.34916 0.36008 0.36432 0.37647 0.38836 0.41044 0.41584 0.41842 0.42582 0.45286 0.45923 0.46371 0.46722 0.48063 0.48840 0.49293 0.51100 0.51909 0.52444 0.52778 0.53930 0.55523 0.55899 0.57074 0.57278 0.59314 0.60562 0.62457 0.62893 0.64685 0.66225 0.66758 0.69084 0.69634 0.70532 0.71365 0.72447 0.74689 0.75238 0.76390 0.77810 0.78752 0.80028 0.80560 0.81436 0.82517 0.83586 0.83961 0.84657 0.85867 0.88161 0.90072 0.90968 0.91682 0.92678 0.93866 0.94293 0.95535 0.96880 0.97676 0.99534 0.99972 1.01009 1.01669 1.02113 1.03317 1.05427 1.05665 1.06974 1.07442 1.08553 1.09798 1.10460 1.11434 1.11637 1.12835 1.13382 1.15384 1.15554 1.17184 1.17534 1.17923 1.19505 1.20704 1.21124 1.22354 1.23427 1.24151 1.25731 1.27434 1.27677 1.29299 1.30044 1.30246 1.31121 1.33386 1.33873 1.34220 1.36320 1.37860 1.39392 1.40953 1.41310 1.42015 1.42959 1.43379 1.44942 1.45526 1.46711 1.47263 1.47628 1.49943 1.51994 1.52489 1.54233 1.56033 1.56586 1.58291 1.59612 1.59843 1.60415 1.63275 1.64719 1.66709 1.67250 1.67794 1.70269 1.71919 1.72626 1.76146 1.77687 1.77957 1.79121 1.81799 1.82188 1.85159 1.89818 1.91527 1.93482 1.96961 2.00216 2.02888 2.09332 2.11626 2.14289 2.17088 2.18454 2.22364 2.25317 2.26608 2.27898 2.32503 2.33745 2.38690 2.50661 2.58276 2.61766 2.64267 2.66859 2.70619 2.71518 2.72858 2.73839 2.75650 2.77117 2.78743 2.79922 2.81447 2.84421 2.88789 2.90864 2.96653 3.02561 3.10199 3.12931 3.13685 3.14661 3.17224 3.20541 3.22278 3.24835 3.26036 3.29356 3.31128 3.33592 3.34543 3.35061 3.36445 3.36725 3.37560 3.38983 3.41010 3.42196 3.43134 3.45715 3.46379 3.47070 3.47938 3.50150 3.50476 3.51234 3.57343 3.61594 3.62851 3.66851 3.69799 3.72625 3.75180 3.79810 3.80708 3.85050 3.93892 3.99192 4.00229 4.01146 4.01425 4.11031 4.11966 4.15537 4.16764 4.18425 4.20108 4.22931 4.24170 4.27060 4.27987 4.31132 4.32176 4.33016 4.40423 4.59796 4.60718 4.61916 4.62318 4.63674 4.66186 4.67032 4.69022 4.70801 4.71218 4.73755 4.74199 4.74713 4.76811 4.79598 4.80529 4.81136 4.83205 4.84524 4.85981 4.91325 4.92611 4.93890 4.94825 4.96881 5.00369 5.03744 5.05439 5.06305 5.08277 5.09042 5.09353 5.10589 5.11196 5.13623 5.13712 5.14783 5.15233 5.18081 5.18989 5.22061 5.23679 5.26642 5.27019 5.27490 5.28318 5.28714 5.32843 5.34412 5.37323 5.37564 5.39515 5.40963 5.42736 5.44047 5.44813 5.46721 5.48087 5.50396 5.52151 5.55158 5.55655 5.57207 5.58896 5.59477 5.60103 5.61943 5.64813 5.68020 5.70505 5.72621 5.74955 5.75500 5.76857 5.78024 5.78418 5.81291 5.86996 5.93106 6.08691 6.43409 6.44991 6.50084 6.52369 6.56016 6.58100 6.63894 6.64280 6.64529 6.66508 6.67697 6.70798 6.73319 6.75742 6.76674 6.79473 6.86686 6.89601 6.91279 6.91462 6.94441 6.95136 6.97914 6.99119 7.00912 7.01409 7.03059 7.04943 7.05354 7.07877 7.11003 7.13367 7.19004 7.23643 7.33130 7.36297 7.43482 7.44369 7.47622 7.63944 8.03009 8.05205 14.34671 14.35648 14.36476 14.37527 14.37963 14.38833 14.39047 14.40802 14.41079 14.42045 14.42990 14.43186 14.44330 14.44605 14.45651 14.47108 14.48137 14.60053 14.64913 14.65209 14.65369 14.66417 14.68050 14.79330 14.92997 15.01799 15.03105 15.06153 15.07228 15.08542 16.01429 19.32672 19.34934 19.36036 19.36852 19.38144 19.39104 19.42185 19.43380 19.44618 19.46665 19.52242 19.56913 19.59124 19.61665 19.63745 49.98449 49.99886 50.00024 50.01441 50.04259 50.09111 66.98979 67.06207 67.07601 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 1.113931 -0.421033 -0.357043 -0.411847 -1.053440 0.570103 0.607704 0.373339 0.373050 0.316345 -0.730829 0.475300 -0.689412 0.239267 0.239641 0.444203 -0.637330 0.280450 -0.633765 0.238296 -0.565771 0.228844 -0.00000 1.3967 0.7867 -1.1807 1.9909 -60.1802 -41.8211 -67.9075 3.5017 -4.5494 5.7802 -3.5439 14.8151 -11.2712 3.5017 -4.5494 5.7802 31.9601 2.8974 5.6366 -8.8647 8.4386 -9.0158 4.0377 -8.7318 -9.2315 -1.8362 -1856.0738 -423.2644 -413.3949 96.3753 -27.7739 15.8432 45.3404 -19.7691 12.2998 -229.0889 -344.5740 -166.7229 24.7279 -5.5811 -8.8702 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5921387 RMSD=2.168e-09 Dipole=-0.162474,-0.6240688,0.4446185 Quadrupole=-10.6364059,8.3741291,2.2622768,-2.9160441,-0.9913389,5.6794364 PG=C01 [X(B1F3H12O6)] 0 0.8632593193 0.2229790049 -0.0659532834 0 -0.1487155297 0.7481714055 0.7734818465 0 1.0314845395 1.0123282286 -1.1914202555 0 2.0365494146 0.0658247515 0.6747121343 0 0.4406283109 -1.1571778786 -0.5341541703 0 0.3108453289 -1.8309609318 0.2084289956 0 -0.3224262459 -1.1821010804 -1.2182536229 0 -1.5677056966 1.8539705496 0.3481883192 0 -1.8931197065 1.919790869 -1.8539481543 0 1.7874161685 -0.4839037048 2.4465960449 0 -1.4513970234 -1.1032029549 -2.2259498561 0 -1.5634986876 -0.138139465 -2.4599849606 0 0.1977665692 -2.757611924 1.4787646885 0 0.6322517662 -3.615874696 1.480429157 0 -1.3926724911 -1.5935035922 -3.0511519236 0 0.5883891468 -2.2367759111 2.2212421105 0 -1.4525899802 1.5028547777 -2.6227254524 0 -0.5124780522 1.6624617063 -2.4617299169 0 -2.2578187582 2.3471011732 -0.124926627 0 -2.2617502958 3.2336275776 0.2468326072 0 1.4086681667 -1.0317080835 3.1549117897 0 0.8696520837 -0.4351378241 3.6839455632