Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization 5H2O-BF3/ CONF35 water EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4326,-.0801,-.6058;.4477,2.252,.9967;.2488,2.262,1.9397;-.9817,.4562,-2.6883;-1.3077,.9613,-1.9189;-.4262,2.2149,.5493;-1.3989,-.4077,-2.596;1.2918,-.0697,.4266;.9737,.8746,.6837;-1.8528,1.8097,-.3856;-2.3313,1.1386,.1143;-2.4798,2.5324,-.4993;1.5583,-.056,-2.0614;2.0823,.7182,-2.2959;.6333,.1509,-2.3581;.4515,-1.1877,.9903;-.6719,-1.4128,.2004;1.2401,-2.33,1.0208;.0692,-.7984,2.2646; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070945/Gau-12566.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070945/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF35 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-BF3/ CONF35 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 2 4 4 4 5 6 8 8 10 10 13 13 16 16 16 8 13 3 6 9 5 7 15 10 10 9 16 11 12 14 15 17 18 19 1.0421 1.4612 0.9637 0.9825 1.5073 0.9764 0.9638 1.6765 1.8351 1.7531 1.0291 1.5079 0.964 0.9636 0.9638 0.9932 1.3916 1.3884 1.3863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 1 1 9 5 5 5 6 6 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 15 15 9 16 16 6 11 12 11 12 12 14 15 15 17 18 19 18 19 19 105.2169 106.5385 100.4497 104.1111 105.1104 103.5894 107.3657 115.9899 114.5016 108.1048 105.006 116.1968 106.758 114.7739 105.088 107.6025 102.7626 105.4429 110.9537 107.5588 106.802 109.752 110.1567 111.5609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 4 2 2 4 8 4 2 2 4 1 5 6 9 15 1 5 6 9 15 13 10 10 8 13 13 10 10 8 13 5 1 1 4 2 5 1 1 4 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.8203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.0413 167.4702 176.7316 175.7659 179.5087 182.4999 177.6451 180.6542 175.3253 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 3 3 6 6 3 3 3 9 9 9 7 7 7 15 15 15 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 1 16 1 16 5 11 12 5 11 12 6 11 12 6 11 12 1 14 1 14 14 15 14 15 17 18 19 17 18 19 175.8831 46.8939 66.6802 -62.3089 -151.2022 -40.7509 77.0466 -42.8249 67.6264 -174.5761 118.4181 5.5181 -110.3209 11.0184 -101.8816 142.2794 28.8978 -82.958 -79.1665 168.9777 49.6874 -60.8044 177.8687 67.3769 -43.2292 76.8196 -163.3004 82.7222 -157.229 -37.349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 561.9306668131 19 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= 258 RedAO= T EigKep= 1.87D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 45 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00136 0.00287 0.00324 0.00500 0.00643 0.00752 0.01307 0.01479 0.01809 0.02108 0.02406 0.03304 0.03546 0.04168 0.04486 0.04761 0.05425 0.05789 0.06192 0.07002 0.07469 0.07827 0.08073 0.08277 0.09282 0.09797 0.10503 0.11690 0.11846 0.11912 0.12991 0.14036 0.18505 0.21286 0.24914 0.27089 0.36552 0.39083 0.39883 0.42372 0.45727 0.47929 0.49234 0.50424 0.52617 0.53941 0.54664 0.54795 0.55193 0.55280 -1.21846164e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.95180 2.84563 1.82604 1.85559 2.96025 1.85432 1.82411 3.25565 3.39888 3.41876 1.92549 2.83732 1.83820 1.82456 1.82532 1.87230 2.68346 2.63543 2.63750 1.84356 1.91410 1.72184 1.83737 1.79690 1.93362 1.87985 2.00437 1.98238 1.73154 1.84805 2.10387 1.70762 2.16309 1.85292 1.93611 1.85646 1.85083 1.91722 1.88437 1.88072 1.91215 1.91559 1.95319 3.10755 2.97519 2.76982 3.05454 3.04748 3.14133 3.09736 3.10553 3.18573 3.07196 3.11812 0.91609 1.20570 -0.99633 3.06747 -1.36142 0.62805 -1.30747 0.54683 2.53630 3.11210 1.36991 -0.74385 1.10091 -0.64129 -2.75504 -0.33566 -2.38664 -2.27770 1.95451 1.41523 -0.58576 -2.65374 1.62845 -1.01856 1.06571 -3.10481 1.15607 -3.04284 -0.93018 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00003 -0.00003 -0.00000 0.00002 0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00010 -0.00000 -0.00005 0.00017 -0.00001 0.00000 0.00024 -0.00004 0.00051 -0.00005 0.00007 0.00000 -0.00000 -0.00002 -0.00000 0.00004 -0.00005 -0.00002 0.00012 -0.00003 0.00012 0.00009 -0.00009 0.00011 0.00002 0.00019 -0.00000 -0.00008 0.00007 -0.00007 -0.00018 0.00012 -0.00004 0.00004 -0.00003 0.00000 -0.00008 0.00008 0.00004 0.00000 -0.00004 -0.00001 -0.00013 0.00031 -0.00023 0.00001 -0.00014 -0.00012 -0.00085 0.00027 -0.00002 -0.00050 0.00047 0.00019 0.00027 -0.00001 0.00020 0.00017 0.00008 0.00020 0.00018 0.00008 0.00045 0.00081 0.00040 0.00009 0.00045 0.00004 -0.00082 -0.00091 -0.00084 -0.00093 0.00046 0.00048 0.00058 0.00061 -0.00049 -0.00048 -0.00043 -0.00030 -0.00029 -0.00023 0.00010 -0.00013 0.00003 0.00004 -0.00026 0.00003 0.00001 -0.00053 -0.00035 -0.00017 0.00009 0.00006 0.00003 0.00002 0.00001 0.00005 -0.00006 0.00007 -0.00001 -0.00020 0.00002 -0.00016 -0.00010 0.00008 -0.00010 0.00013 -0.00021 0.00006 0.00006 0.00007 -0.00017 0.00006 0.00008 -0.00005 0.00003 -0.00028 -0.00007 0.00008 -0.00007 -0.00001 -0.00003 0.00001 0.00002 -0.00024 -0.00009 -0.00010 0.00015 0.00018 0.00039 0.00031 0.00032 -0.00025 0.00042 0.00016 0.00021 0.00040 0.00045 0.00004 0.00012 0.00025 -0.00000 0.00008 0.00021 -0.00002 -0.00012 0.00009 0.00016 0.00006 0.00027 -0.00012 0.00004 -0.00008 0.00008 -0.00008 0.00010 -0.00020 -0.00001 -0.00005 -0.00007 -0.00009 0.00000 -0.00003 -0.00005 0.00009 -0.00003 0.00003 -0.00001 -0.00009 0.00002 0.00001 -0.00028 -0.00039 0.00034 0.00004 0.00013 0.00003 0.00002 -0.00001 0.00005 -0.00002 0.00002 -0.00002 -0.00008 -0.00001 -0.00004 -0.00003 0.00003 -0.00001 0.00016 -0.00002 0.00004 0.00001 0.00013 -0.00015 -0.00019 0.00022 -0.00003 0.00005 -0.00025 -0.00008 -0.00000 0.00002 0.00003 -0.00002 -0.00003 0.00001 -0.00033 0.00025 -0.00032 0.00019 0.00010 0.00027 -0.00056 0.00056 -0.00026 -0.00006 0.00064 0.00040 0.00069 0.00044 0.00020 0.00030 0.00036 0.00016 0.00027 0.00032 0.00046 0.00064 0.00051 0.00028 0.00046 0.00033 -0.00094 -0.00088 -0.00092 -0.00086 0.00037 0.00058 0.00039 0.00060 -0.00054 -0.00056 -0.00052 -0.00030 -0.00031 -0.00027 1.95189 2.84561 1.82606 1.85557 2.96016 1.85433 1.82412 3.25537 3.39849 3.41910 1.92553 2.83745 1.83823 1.82458 1.82531 1.87235 2.68344 2.63546 2.63748 1.84348 1.91409 1.72181 1.83734 1.79693 1.93361 1.88001 2.00435 1.98243 1.73155 1.84818 2.10372 1.70743 2.16331 1.85289 1.93616 1.85621 1.85075 1.91722 1.88438 1.88075 1.91213 1.91556 1.95320 3.10723 2.97544 2.76949 3.05473 3.04758 3.14160 3.09681 3.10609 3.18547 3.07190 3.11876 0.91649 1.20639 -0.99589 3.06767 -1.36112 0.62840 -1.30731 0.54709 2.53661 3.11257 1.37055 -0.74334 1.10119 -0.64083 -2.75471 -0.33660 -2.38752 -2.27862 1.95365 1.41560 -0.58518 -2.65335 1.62905 -1.01910 1.06515 -3.10533 1.15578 -3.04316 -0.93045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000012 0.001105 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.237895e-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 1 1 2 2 2 4 4 4 5 6 8 8 10 10 13 13 16 16 16 8 13 3 6 9 5 7 15 10 10 9 16 11 12 14 15 17 18 19 1.0328 1.5058 0.9663 0.9819 1.5665 0.9813 0.9653 1.7228 1.7986 1.8091 1.0189 1.5014 0.9727 0.9655 0.9659 0.9908 1.42 1.3946 1.3957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 1 1 9 5 5 5 6 6 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 15 15 9 16 16 6 11 12 11 12 12 14 15 15 17 18 19 18 19 19 105.6284 109.6699 98.6542 105.2735 102.9546 110.788 107.7076 114.8422 113.5821 99.2098 105.8852 120.543 97.8396 123.9358 106.1645 110.9311 106.3675 106.045 109.8485 107.9662 107.7574 109.5582 109.7553 111.9094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 8 4 2 2 4 8 4 2 2 1 5 6 9 15 1 5 6 9 13 10 10 8 13 13 10 10 8 5 1 1 4 2 5 1 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.0496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.4657 158.6987 175.0124 174.6075 179.9851 177.4659 177.9338 182.5289 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 3 3 6 6 3 3 3 9 9 9 7 7 7 15 15 15 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 1 16 1 16 5 11 12 5 11 12 6 11 12 6 11 12 1 14 1 14 14 15 14 15 17 18 19 17 18 178.6554 52.4883 69.0816 -57.0855 175.753 -78.0038 35.9844 -74.9123 31.3309 145.319 178.3104 78.4898 -42.6193 63.0774 -36.7432 -157.8524 -19.232 -136.7445 -130.5024 111.985 81.0865 -33.5616 -152.0484 93.3036 -58.3591 61.0608 -177.8925 66.2381 -174.342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0181705498 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4326,-.0801,-.6058;.4477,2.252,.9967;.2488,2.262,1.9397;-.9817,.4562,-2.6883;-1.3077,.9613,-1.9189;-.4262,2.2149,.5493;-1.3989,-.4077,-2.596;1.2918,-.0697,.4266;.9737,.8746,.6837;-1.8528,1.8097,-.3856;-2.3313,1.1386,.1143;-2.4798,2.5324,-.4993;1.5583,-.056,-2.0614;2.0823,.7182,-2.2959;.6333,.1509,-2.3581;.4515,-1.1877,.9903;-.6719,-1.4128,.2004;1.2401,-2.33,1.0208;.0692,-.7984,2.2646; 0.000000 2.996191 0.000000 3.656022 0.963739 0.000000 3.233134 4.341331 5.117888 0.000000 3.212212 3.639804 4.359262 0.976384 0.000000 3.171265 0.982513 1.546347 3.726011 2.905228 0.000000 3.476450 4.836484 5.514941 0.963757 1.530030 4.209147 0.000000 1.042091 2.535312 2.968802 3.892058 3.649966 2.861165 4.060881 0.000000 1.668857 1.507277 2.006909 3.920329 3.462101 1.942785 4.246208 1.029069 0.000000 3.796531 2.720041 3.166756 2.809380 1.835117 1.753067 3.163606 3.752369 3.163366 0.000000 4.021346 3.121091 3.354281 3.184530 2.283201 2.230929 3.256695 3.832073 3.364115 0.963991 0.000000 4.705715 3.299516 3.669758 3.368434 2.420186 2.327521 3.769441 4.674769 4.009314 0.963559 1.530129 0.000000 1.461202 3.989058 4.805882 2.665881 3.044552 3.988872 3.025646 2.502336 2.956953 4.233706 4.614094 5.044416 0.000000 1.978843 3.983231 4.866750 3.100106 3.419555 4.077742 3.671012 2.942456 3.183040 4.508335 5.046360 5.227965 0.963808 0.000000 1.939774 3.962802 4.803667 1.676463 2.148780 3.719602 2.120994 2.870040 3.145195 3.580864 3.984624 4.337964 0.993187 1.557283 0.000000 2.176411 3.439682 3.583653 4.276448 4.022006 3.541573 4.110227 1.507865 2.149343 4.023319 3.731394 4.964951 3.437800 4.134109 3.610616 0.000000 2.618172 3.913817 4.168510 3.454424 3.245288 3.652689 3.059165 2.389804 2.858958 3.481659 3.044764 4.395742 3.454015 4.284615 3.270241 1.391642 0.000000 2.782906 4.650011 4.786714 5.143547 5.095666 4.863632 4.872462 2.337596 3.233212 5.355416 5.060425 6.308022 3.843445 4.582682 4.235548 1.388368 2.273796 0.000000 3.257965 3.324969 3.082762 5.216278 4.742851 3.502561 5.092555 2.324629 2.473093 4.185688 3.760141 5.023065 4.635005 5.210679 4.752805 1.386277 2.277718 2.294323 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1339,-.9338,1.1054;.6484,1.9388,1.4419;.0961,2.711,1.276;2.5153,-1.3418,-.7026;2.4434,-.3684,-.7266;1.254,1.8843,.6702;2.0589,-1.6309,-1.5007;-.7678,-.1148,.9897;-.2182,.7305,1.1954;2.1599,1.4443,-.7648;1.5757,1.5897,-1.5177;2.9333,1.9923,-.9378;.8121,-2.041,1.2254;1.2667,-1.9457,2.07;1.4913,-1.8252,.5337;-1.5439,-.0573,-.3018;-.7345,-.3891,-1.3841;-2.59,-.9647,-.2026;-2.0078,1.2425,-.433; 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0.000000 3.027314 0.000000 3.725383 0.966296 0.000000 3.368323 3.997004 4.902219 0.000000 3.273074 3.430603 4.256784 0.981262 0.000000 3.174733 0.981934 1.552145 3.477388 2.747641 0.000000 4.020229 4.874266 5.747519 0.965277 1.547147 4.272644 0.000000 1.032848 2.582489 3.065422 4.065363 3.756037 2.866092 4.759735 0.000000 1.656857 1.566499 2.099208 3.889746 3.461983 1.970031 4.692465 1.018925 0.000000 3.549283 2.746839 3.254892 2.770470 1.798610 1.809131 3.231815 3.533002 3.043630 0.000000 3.170154 2.953462 3.383279 3.152756 2.266928 2.167772 3.539143 3.067004 2.799821 0.972733 0.000000 4.491275 3.457357 3.800498 3.406020 2.435617 2.481019 3.696037 4.425920 3.921041 0.965514 1.549632 0.000000 1.505845 4.052341 4.901090 2.709301 3.045229 4.042613 3.195958 2.538338 2.996479 4.028819 3.810306 4.939342 0.000000 2.059078 4.371333 5.236396 3.159083 3.648142 4.515237 3.700293 3.026742 3.410634 4.746408 4.633759 5.673716 0.965917 0.000000 2.022391 3.874015 4.786225 1.722817 2.165395 3.680126 2.253949 2.962382 3.149156 3.438237 3.406266 4.302441 0.990776 1.563219 0.000000 2.150379 3.454386 3.680408 4.786970 4.311519 3.484553 5.292777 1.501445 2.125235 3.685772 2.897921 4.398963 3.448454 4.149584 3.835258 0.000000 2.682052 3.666320 3.967259 4.213923 3.596973 3.301453 4.548459 2.391370 2.714565 2.808087 1.866668 3.366908 3.610625 4.490811 3.681811 1.420026 0.000000 2.651574 4.726792 4.998100 5.493255 5.193420 4.802888 5.875757 2.343299 3.251097 4.859049 4.025514 5.570663 3.633793 4.278470 4.257978 1.394611 2.299422 0.000000 3.272579 3.543390 3.388977 5.848939 5.249547 3.709495 6.424124 2.341064 2.570238 4.238867 3.516304 4.812158 4.705301 5.313783 5.052263 1.395705 2.303100 2.312043 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.0163,-1.0935,.8332;.6138,1.7784,1.5813;.0179,2.5302,1.6975;3.1489,-.6543,-.3242;2.6699,.1466,-.6275;1.0375,1.9098,.7053;3.5281,-1.0414,-1.123;-.6974,-.3575,.9584;-.2178,.4927,1.2504;1.5752,1.5296,-.9798;.7444,1.1369,-1.2987;1.8234,2.1985,-1.6302;1.0877,-2.1318,.629;1.3477,-2.5294,1.47;1.8858,-1.6479,.2965;-1.6111,-.1585,-.2163;-.8496,.1681,-1.3695;-2.2987,-1.3522,-.4335;-2.4765,.8926,.0908; 1.3303063 0.7779035 0.6594055 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 1.81D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 4.02654141e+00 2.20874887e+00 -8.90135407e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 -0.000902530 -0.000875048 0.004192953 0.001422840 0.002132388 -0.000379683 -0.000275988 0.000861473 0.002950717 0.000232889 0.000271114 -0.002074744 -0.000997183 0.002116554 0.002482210 -0.001930176 0.000032416 -0.001182189 -0.001290568 -0.002367413 -0.000758247 0.001054985 0.001582859 -0.001506577 0.000720271 -0.004446096 -0.000464006 0.002512814 0.000031087 -0.001643393 -0.001290233 -0.002590646 0.001751415 -0.002050508 0.002545817 -0.000692940 0.000541769 -0.001365186 -0.001853010 0.002162685 0.001623902 -0.001278808 -0.000377815 0.000080110 -0.000511164 0.005027808 0.005923327 -0.003492140 -0.007614772 0.000086136 -0.006966479 0.005701113 -0.008178868 0.000526530 -0.002647401 0.002536072 0.010899557 0.010899557 0.003101793 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.109731330977 -707.109767836104 -0.000036505127 -707.109768010246 -0.000000174142 -707.109768155758 -0.000000145512 -707.109768160176 -0.000000004419 -707.109768160610 -0.000000000434 -707.109768160639 -0.000000000029 -707.109768161 7 7.048449744281e+02 -2.801019530370e+03 8.277661122089e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT27282.700S Fri Apr 21 23:20:12 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.575549 -0.730465 0.327880 -0.659256 0.385128 0.430140 0.298822 -0.926254 0.567860 -0.622789 0.309659 0.347043 -0.752331 0.329052 0.440069 0.974446 -0.420566 -0.426263 -0.447726 -0.00000 -24.65323 -24.64887 -24.64846 -19.16709 -19.14291 -19.13912 -19.13699 -19.12847 -6.87046 -1.20803 -1.16381 -1.16345 -1.06734 -1.03514 -1.02849 -1.01911 -1.00978 -0.59382 -0.58317 -0.55753 -0.54778 -0.54407 -0.53515 -0.52830 -0.51134 -0.50010 -0.44308 -0.43366 -0.42419 -0.42095 -0.41196 -0.40703 -0.40011 -0.39125 -0.38861 -0.37651 -0.37063 -0.34118 -0.33772 -0.33530 -0.32829 -0.00392 0.02521 0.02670 0.03274 0.06841 0.07369 0.08569 0.09723 0.11747 0.13570 0.14190 0.14662 0.15018 0.15821 0.16026 0.17002 0.18293 0.18606 0.19738 0.20463 0.21051 0.21396 0.22177 0.23371 0.23852 0.25570 0.25890 0.26524 0.27192 0.27396 0.27692 0.28473 0.29169 0.29485 0.29726 0.30493 0.31441 0.32537 0.33635 0.34282 0.35114 0.36524 0.37789 0.39627 0.40076 0.42423 0.45339 0.45875 0.48197 0.50832 0.50952 0.51697 0.52020 0.52805 0.53739 0.56001 0.57113 0.59392 0.60378 0.61018 0.62311 0.67970 0.71292 0.76497 0.91148 0.93045 0.94162 0.96330 0.98041 0.99999 1.01090 1.02831 1.03234 1.04412 1.06348 1.06974 1.09053 1.09633 1.11069 1.13525 1.16477 1.22803 1.24064 1.26214 1.28062 1.30192 1.31005 1.31863 1.32849 1.33558 1.33602 1.35263 1.35738 1.36281 1.37905 1.38679 1.39891 1.41829 1.42966 1.44327 1.45306 1.46569 1.49663 1.51213 1.51416 1.56852 1.58016 1.59798 1.62002 1.63613 1.64959 1.70033 1.72484 1.75890 1.79640 1.81733 1.83874 1.95737 1.98871 2.00401 2.00961 2.02011 2.03237 2.04377 2.06764 2.21658 2.24734 2.26809 2.28210 2.32184 2.34546 2.36051 2.40211 2.41655 2.55369 2.57595 2.62804 2.65030 2.68370 2.72335 2.74740 2.76756 2.82728 2.88833 3.08245 3.09326 3.10137 3.11052 3.12217 3.15548 3.16941 3.19612 3.23859 3.25915 3.29509 3.29848 3.31933 3.34369 3.44511 3.62109 3.66012 3.70645 3.72384 3.76954 3.77042 3.79570 3.79755 3.81162 3.82920 3.83362 3.87003 3.87603 3.89386 3.91736 3.92129 3.93580 3.95556 3.97248 4.08211 4.24005 4.25265 4.38624 4.63364 4.64546 4.99225 4.99520 4.99780 5.02840 5.07908 5.34510 5.37716 5.39403 5.45448 5.53026 5.62098 5.63968 5.65574 5.66747 5.75761 6.29017 6.30304 6.31945 6.38198 6.39482 6.42669 6.44747 6.58273 6.62440 14.54617 49.86472 49.87558 49.91235 49.91788 49.95431 66.81787 66.83065 66.83410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.565189 -0.711021 0.328214 -0.741070 0.411257 0.385764 0.327127 -0.860481 0.553157 -0.652339 0.315136 0.359684 -0.768811 0.337782 0.455799 0.995763 -0.448436 -0.433502 -0.419214 -0.00000 3.34841636e+00 1.43478221e+00 -1.45146714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.5108 3.6469 -0.3689 9.2666 -66.0327 -43.6518 -48.7875 -4.0935 -11.4308 -7.2219 -13.2087 9.1722 4.0365 -4.0935 -11.4308 -7.2219 41.2941 36.6245 -10.3533 27.3267 -5.4203 -27.4792 16.9017 0.4048 8.6478 -12.6702 -1203.3282 -478.5355 -311.4168 -32.1140 -99.0724 -9.0979 -34.2903 -32.8862 -35.5523 -260.0186 -197.6096 -87.5001 -12.7333 -23.5185 -18.5224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1097682 3.696E-9 1.956E-5 10.2868585,-10.1044802,-0.1823783,-1.8889007,-1.2639971,8.7834542 C01 [X(B1F3H10O5)] -1.7396835 2.6506802 -1.7997099 0.000001578 0.000006299 -0.000026941 0.000010525 0.000004920 -0.000024610 -0.000024260 -0.000001885 0.000014692 0.000022232 0.000000036 0.000001805 -0.000039158 -0.000007616 0.000032245 -0.000016978 -0.000012580 0.000021573 -0.000008790 -0.000012022 0.000009376 0.000038708 0.000048022 -0.000002932 -0.000019149 0.000012303 0.000012703 0.000013076 0.000008652 -0.000016453 0.000002478 -0.000022824 0.000019517 -0.000019184 -0.000030254 -0.000004586 0.000029176 -0.000021267 -0.000011403 -0.000017210 0.000024777 -0.000011914 -0.000035675 0.000041932 -0.000002127 0.000009157 0.000005772 0.000000742 0.000019967 -0.000021793 0.000012343 0.000024369 -0.000014841 -0.000011418 0.000009138 -0.000007631 -0.000012609 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.3042,-.1858,-.5242;.3889,2.3793,.7977;.2927,2.5995,1.7336;-.7431,1.1591,-2.8363;-1.2448,1.2444,-1.9974;-.5218,2.2135,.47;-1.3293,.6806,-3.4357;1.2558,-.0346,.4963;.9593,.9275,.6534;-1.8938,1.3405,-.3227;-1.7404,.4652,.0729;-2.8245,1.5459,-.1682;1.3314,-.3791,-2.0174;2.1496,-.0317,-2.3954;.6008,.1803,-2.3847;.4368,-1.0456,1.2456;-.8922,-1.0555,.7456;1.0178,-2.2986,1.0521;.4318,-.6762,2.5916; Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization 5H2O-BF3/ CONF35 water EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.3042,-.1858,-.5242;.3889,2.3793,.7977;.2927,2.5995,1.7336;-.7431,1.1591,-2.8363;-1.2448,1.2444,-1.9974;-.5218,2.2135,.47;-1.3293,.6806,-3.4357;1.2558,-.0346,.4963;.9593,.9275,.6534;-1.8938,1.3405,-.3227;-1.7404,.4652,.0729;-2.8245,1.5459,-.1682;1.3314,-.3791,-2.0174;2.1496,-.0317,-2.3954;.6008,.1803,-2.3847;.4368,-1.0456,1.2456;-.8922,-1.0555,.7456;1.0178,-2.2986,1.0521;.4318,-.6762,2.5915; Optimization 5H2O-BF3/ CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF35/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 4 4 4 5 6 8 8 10 10 13 13 16 16 16 8 13 3 6 9 5 7 15 10 10 9 16 11 12 14 15 17 18 19 1.0328 1.5058 0.9663 0.9819 1.5665 0.9813 0.9653 1.7228 1.7986 1.8091 1.0189 1.5014 0.9727 0.9655 0.9659 0.9908 1.42 1.3946 1.3957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 5 5 5 6 6 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 15 15 9 16 16 6 11 12 11 12 12 14 15 15 17 18 19 18 19 19 105.6284 109.6699 98.6542 105.2735 102.9546 110.788 107.7076 114.8422 113.5821 99.2098 105.8852 120.543 97.8396 123.9358 106.1645 110.9311 106.3675 106.045 109.8485 107.9662 107.7574 109.5582 109.7553 111.9094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 4 2 2 4 8 4 2 2 4 1 5 6 9 15 1 5 6 9 15 13 10 10 8 13 13 10 10 8 13 5 1 1 4 2 5 1 1 4 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.0496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.4657 158.6987 175.0124 174.6075 179.9851 177.4659 177.9338 182.5289 176.0105 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 3 3 6 6 3 3 3 9 9 9 7 7 7 15 15 15 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 1 16 1 16 5 11 12 5 11 12 6 11 12 6 11 12 1 14 1 14 14 15 14 15 17 18 19 17 18 19 178.6554 52.4883 69.0816 -57.0855 175.753 -78.0038 35.9844 -74.9123 31.3309 145.319 178.3104 78.4898 -42.6193 63.0774 -36.7432 -157.8524 -19.232 -136.7445 -130.5024 111.985 81.0865 -33.5616 -152.0484 93.3036 -58.3591 61.0608 -177.8925 66.2381 -174.342 -53.2952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00135 0.00149 0.00201 0.00323 0.00393 0.00426 0.00606 0.00711 0.00805 0.00954 0.01044 0.01140 0.01223 0.01320 0.01437 0.01530 0.01602 0.02005 0.02213 0.02522 0.02677 0.03157 0.03496 0.03920 0.05409 0.05958 0.06279 0.06601 0.06999 0.08272 0.09246 0.09785 0.13998 0.16124 0.18786 0.23270 0.28992 0.29544 0.33769 0.35039 0.39348 0.42299 0.44150 0.46153 0.46673 0.48894 0.52335 0.52481 0.52661 0.52691 Angle between quadratic step and forces= 68.95 degrees. 1 2 3 0.00154506 0.00000203 0.00000000 0.00000172 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.95180 2.84563 1.82604 1.85559 2.96025 1.85432 1.82411 3.25565 3.39888 3.41876 1.92549 2.83732 1.83820 1.82456 1.82532 1.87230 2.68346 2.63543 2.63750 1.84356 1.91410 1.72184 1.83737 1.79690 1.93362 1.87985 2.00437 1.98238 1.73154 1.84805 2.10387 1.70762 2.16309 1.85292 1.93611 1.85646 1.85083 1.91722 1.88437 1.88072 1.91215 1.91559 1.95319 3.10755 2.97519 2.76982 3.05454 3.04748 3.14133 3.09736 3.10553 3.18573 3.07196 3.11812 0.91609 1.20570 -0.99633 3.06747 -1.36142 0.62805 -1.30747 0.54683 2.53630 3.11210 1.36991 -0.74385 1.10091 -0.64129 -2.75504 -0.33566 -2.38664 -2.27770 1.95451 1.41523 -0.58576 -2.65374 1.62845 -1.01856 1.06571 -3.10481 1.15607 -3.04284 -0.93018 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00003 -0.00003 -0.00000 0.00002 0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00024 0.00003 -0.00005 0.00002 0.00018 0.00001 -0.00208 -0.00225 0.00042 0.00002 0.00012 0.00003 0.00002 -0.00001 0.00024 -0.00003 0.00007 -0.00004 -0.00017 -0.00019 0.00016 -0.00004 0.00011 -0.00139 0.00036 -0.00049 -0.00009 -0.00042 0.00053 -0.00235 -0.00025 0.00272 -0.00001 0.00028 -0.00114 -0.00015 0.00005 -0.00000 0.00007 -0.00004 -0.00007 0.00000 -0.00011 0.00035 -0.00070 0.00042 0.00053 0.00107 -0.00028 0.00048 -0.00037 0.00028 -0.00019 0.00003 -0.00011 0.00011 0.00057 0.00103 0.00215 0.00030 0.00076 0.00188 0.00042 0.00070 0.00180 0.00176 0.00204 0.00314 -0.00296 -0.00279 -0.00255 -0.00238 0.00201 0.00250 0.00166 0.00215 -0.00107 -0.00109 -0.00105 -0.00106 -0.00109 -0.00105 0.00017 -0.00024 0.00003 -0.00005 0.00002 0.00018 0.00001 -0.00208 -0.00225 0.00042 0.00002 0.00012 0.00003 0.00002 -0.00001 0.00024 -0.00003 0.00007 -0.00004 -0.00017 -0.00019 0.00017 -0.00004 0.00011 -0.00139 0.00036 -0.00049 -0.00009 -0.00041 0.00053 -0.00235 -0.00025 0.00272 -0.00001 0.00028 -0.00115 -0.00015 0.00005 -0.00000 0.00007 -0.00004 -0.00007 0.00000 -0.00011 0.00035 -0.00070 0.00042 0.00053 0.00107 -0.00028 0.00048 -0.00037 0.00028 -0.00019 0.00003 -0.00011 0.00011 0.00057 0.00103 0.00215 0.00030 0.00076 0.00188 0.00041 0.00070 0.00180 0.00176 0.00204 0.00314 -0.00296 -0.00279 -0.00255 -0.00238 0.00201 0.00250 0.00166 0.00215 -0.00107 -0.00109 -0.00105 -0.00106 -0.00109 -0.00105 1.95197 2.84539 1.82607 1.85553 2.96027 1.85450 1.82412 3.25357 3.39663 3.41918 1.92551 2.83744 1.83823 1.82458 1.82531 1.87254 2.68343 2.63550 2.63746 1.84340 1.91391 1.72201 1.83733 1.79700 1.93223 1.88021 2.00388 1.98229 1.73112 1.84858 2.10153 1.70737 2.16581 1.85291 1.93639 1.85532 1.85069 1.91727 1.88436 1.88079 1.91211 1.91552 1.95319 3.10744 2.97554 2.76912 3.05496 3.04801 3.14240 3.09708 3.10601 3.18536 3.07225 3.11793 0.91613 1.20559 -0.99622 3.06804 -1.36040 0.63019 -1.30717 0.54758 2.53817 3.11252 1.37060 -0.74205 1.10267 -0.63925 -2.75190 -0.33862 -2.38943 -2.28025 1.95213 1.41723 -0.58326 -2.65208 1.63060 -1.01963 1.06462 -3.10586 1.15501 -3.04393 -0.93122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000012 0.006206 0.001545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.076943e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 561.3069896055 19 19 19 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) -0.0183730807 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.027314 0.000000 3.725383 0.966296 0.000000 3.368323 3.997004 4.902219 0.000000 3.273074 3.430603 4.256784 0.981262 0.000000 3.174733 0.981934 1.552145 3.477388 2.747641 0.000000 4.020229 4.874266 5.747519 0.965277 1.547147 4.272644 0.000000 1.032848 2.582489 3.065422 4.065363 3.756037 2.866092 4.759735 0.000000 1.656857 1.566499 2.099208 3.889746 3.461983 1.970031 4.692465 1.018925 0.000000 3.549283 2.746839 3.254892 2.770470 1.798610 1.809131 3.231815 3.533002 3.043630 0.000000 3.170154 2.953462 3.383279 3.152756 2.266928 2.167772 3.539143 3.067004 2.799821 0.972733 0.000000 4.491275 3.457357 3.800498 3.406020 2.435617 2.481019 3.696037 4.425920 3.921041 0.965514 1.549632 0.000000 1.505845 4.052341 4.901090 2.709301 3.045229 4.042613 3.195958 2.538338 2.996479 4.028819 3.810306 4.939342 0.000000 2.059078 4.371333 5.236396 3.159083 3.648142 4.515237 3.700293 3.026742 3.410634 4.746408 4.633759 5.673716 0.965917 0.000000 2.022391 3.874015 4.786225 1.722817 2.165395 3.680126 2.253949 2.962382 3.149156 3.438237 3.406266 4.302441 0.990776 1.563219 0.000000 2.150379 3.454386 3.680408 4.786970 4.311519 3.484553 5.292777 1.501445 2.125235 3.685772 2.897921 4.398963 3.448454 4.149584 3.835258 0.000000 2.682052 3.666320 3.967259 4.213923 3.596973 3.301453 4.548459 2.391370 2.714565 2.808087 1.866668 3.366908 3.610625 4.490811 3.681811 1.420026 0.000000 2.651574 4.726792 4.998100 5.493255 5.193420 4.802888 5.875757 2.343299 3.251097 4.859049 4.025514 5.570663 3.633793 4.278470 4.257978 1.394611 2.299422 0.000000 3.272579 3.543390 3.388977 5.848939 5.249547 3.709495 6.424124 2.341064 2.570238 4.238867 3.516304 4.812158 4.705301 5.313783 5.052263 1.395705 2.303100 2.312043 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.0163,-1.0935,.8332;.6138,1.7784,1.5813;.0179,2.5302,1.6975;3.1489,-.6543,-.3242;2.6699,.1466,-.6275;1.0375,1.9098,.7053;3.5281,-1.0414,-1.123;-.6974,-.3575,.9584;-.2178,.4927,1.2504;1.5752,1.5296,-.9798;.7444,1.1369,-1.2987;1.8234,2.1985,-1.6302;1.0877,-2.1318,.629;1.3477,-2.5294,1.47;1.8858,-1.6479,.2965;-1.6111,-.1585,-.2163;-.8496,.1681,-1.3695;-2.2987,-1.3522,-.4335;-2.4765,.8926,.0908; 1.3303063 0.7779035 0.6594055 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= 258 RedAO= T EigKep= 1.81D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.109768160643 -707.109768161 1 7.048449605276e+02 -2.801019532762e+03 8.277661285014e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.66D+01 1.09D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.43D+00 1.90D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 3.88D-02 2.70D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.04D-04 1.04D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.87D-07 3.99D-05. 38 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 3.15D-10 1.49D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 2.86D-13 4.22D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 3.65D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 328 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.900 -0.271 73.495 -1.990 0.286 66.869 67.402 -0.420 69.589 -2.276 -0.045 63.967 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4560S Fri Apr 21 23:29:47 2023 -24.65323 -24.64887 -24.64846 -19.16709 -19.14291 -19.13912 -19.13699 -19.12847 -6.87046 -1.20803 -1.16381 -1.16345 -1.06734 -1.03514 -1.02849 -1.01911 -1.00978 -0.59382 -0.58317 -0.55753 -0.54778 -0.54407 -0.53515 -0.52830 -0.51134 -0.50010 -0.44308 -0.43366 -0.42419 -0.42095 -0.41196 -0.40703 -0.40011 -0.39125 -0.38861 -0.37651 -0.37063 -0.34118 -0.33772 -0.33530 -0.32829 -0.00392 0.02521 0.02670 0.03274 0.06841 0.07369 0.08569 0.09723 0.11747 0.13570 0.14190 0.14662 0.15018 0.15821 0.16026 0.17002 0.18293 0.18606 0.19738 0.20463 0.21051 0.21396 0.22177 0.23371 0.23852 0.25570 0.25890 0.26524 0.27192 0.27396 0.27692 0.28473 0.29169 0.29485 0.29726 0.30493 0.31441 0.32537 0.33635 0.34282 0.35114 0.36524 0.37789 0.39627 0.40076 0.42423 0.45339 0.45875 0.48197 0.50832 0.50952 0.51697 0.52020 0.52805 0.53739 0.56001 0.57113 0.59392 0.60378 0.61018 0.62311 0.67970 0.71292 0.76497 0.91148 0.93045 0.94162 0.96330 0.98041 0.99999 1.01090 1.02831 1.03234 1.04412 1.06348 1.06974 1.09053 1.09633 1.11069 1.13525 1.16477 1.22803 1.24064 1.26214 1.28062 1.30192 1.31005 1.31863 1.32849 1.33558 1.33602 1.35263 1.35738 1.36281 1.37905 1.38679 1.39891 1.41829 1.42966 1.44327 1.45306 1.46569 1.49663 1.51213 1.51416 1.56852 1.58016 1.59798 1.62002 1.63613 1.64959 1.70033 1.72484 1.75890 1.79640 1.81733 1.83874 1.95737 1.98871 2.00401 2.00961 2.02011 2.03237 2.04377 2.06764 2.21658 2.24734 2.26809 2.28210 2.32184 2.34546 2.36051 2.40211 2.41655 2.55369 2.57595 2.62804 2.65030 2.68370 2.72335 2.74740 2.76756 2.82728 2.88833 3.08245 3.09326 3.10137 3.11052 3.12217 3.15548 3.16941 3.19612 3.23859 3.25915 3.29509 3.29848 3.31933 3.34369 3.44511 3.62109 3.66012 3.70645 3.72384 3.76954 3.77042 3.79570 3.79755 3.81162 3.82920 3.83362 3.87003 3.87603 3.89386 3.91736 3.92129 3.93580 3.95556 3.97248 4.08211 4.24005 4.25265 4.38624 4.63364 4.64546 4.99225 4.99520 4.99780 5.02840 5.07908 5.34510 5.37716 5.39403 5.45448 5.53026 5.62098 5.63968 5.65575 5.66747 5.75761 6.29017 6.30304 6.31945 6.38198 6.39482 6.42669 6.44748 6.58273 6.62440 14.54617 49.86472 49.87558 49.91235 49.91788 49.95431 66.81787 66.83065 66.83410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.565189 -0.711020 0.328214 -0.741070 0.411257 0.385764 0.327127 -0.860481 0.553157 -0.652339 0.315136 0.359684 -0.768811 0.337782 0.455799 0.995762 -0.448436 -0.433502 -0.419214 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.002958 -0.002686 0.257865 0.022482 0.024771 0.995762 -0.448436 -0.433502 -0.419214 -0.00000 3.34841630e+00 1.43478263e+00 -1.45146667e-01 7.19003117e+01 -2.70718978e-01 7.34948940e+01 -1.98989310e+00 2.85967419e-01 6.68690569e+01 -12.7118 -0.0007 -0.0006 -0.0006 8.8107 12.9592 23.4334 35.8003 53.2178 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2431 34.8613 53.1998 70.5589 83.5996 104.9775 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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) 0 1-A -707.1097682 2.663E-9 1.955E-5 0.1356059 0.151475 -706.9582931 -706.957349 -707.0177186 10.2868559,-10.1044798,-0.1823761,-1.8888987,-1.263998,8.7834533 C01 [X(B1F3H10O5)] -1.7396836 2.6506805 -1.7997096 0.4135491 -0.0238969 -0.1103435 -0.0320665 0.3446731 0.1666904 -0.1336888 0.1305413 1.7357586 -0.929116 0.060386 -0.1792596 0.0749631 -1.258383 -0.0831387 -0.1499369 -0.081321 -0.7212655 0.3624759 0.0265074 0.0697344 0.0076324 0.4292926 -0.0039064 0.0203028 -0.0054911 0.3519332 -0.8982022 0.2468859 0.0466887 0.2403091 -0.8922152 0.0647343 0.0220521 0.0497877 -1.0526405 0.4196148 -0.0443087 -0.2060978 -0.0562657 0.4180479 0.038886 -0.2207019 0.0410419 0.8861944 0.7455632 0.1718788 0.2340966 0.172883 0.4963637 0.0649344 0.2511344 0.0571562 0.4778245 0.3037697 -0.057969 -0.0363527 -0.040251 0.3995432 -0.0318128 0.0160314 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-1.2016504 -0.0415881 0.0340552 -0.0653071 -0.6003629 -0.587057 -0.0042801 0.0224395 -0.0020827 -0.6391142 -0.1502785 0.0006772 -0.1195692 -1.2820665 69.3965936|-3.1788589|69.8753128|0.634932|1.3242637|72.9923562 0.000001579 0.000006291 -0.000026990 0.000010490 0.000004897 -0.000024594 -0.000024260 -0.000001892 0.000014665 0.000022190 0.000000019 0.000001826 -0.000039139 -0.000007612 0.000032192 -0.000016937 -0.000012560 0.000021588 -0.000008775 -0.000012005 0.000009399 0.000038757 0.000048017 -0.000002924 -0.000019159 0.000012350 0.000012704 0.000013067 0.000008659 -0.000016457 0.000002484 -0.000022835 0.000019528 -0.000019188 -0.000030256 -0.000004588 0.000029166 -0.000021242 -0.000011402 -0.000017220 0.000024778 -0.000011909 -0.000035647 0.000041907 -0.000002121 0.000009055 0.000005799 0.000000851 0.000020005 -0.000021789 0.000012344 0.000024393 -0.000014874 -0.000011425 0.000009139 -0.000007652 -0.000012687 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.3042,-.1858,-.5242;.3889,2.3793,.7977;.2927,2.5995,1.7336;-.7431,1.1591,-2.8363;-1.2448,1.2444,-1.9974;-.5218,2.2135,.47;-1.3293,.6806,-3.4357;1.2558,-.0346,.4963;.9593,.9275,.6534;-1.8938,1.3405,-.3227;-1.7404,.4652,.0729;-2.8245,1.5459,-.1682;1.3314,-.3791,-2.0174;2.1496,-.0317,-2.3954;.6008,.1803,-2.3847;.4368,-1.0456,1.2456;-.8922,-1.0555,.7456;1.0178,-2.2986,1.0521;.4318,-.6762,2.5916; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.3042,-.1858,-.5242;.3889,2.3793,.7977;.2927,2.5995,1.7336;-.7431,1.1591,-2.8363;-1.2448,1.2444,-1.9974;-.5218,2.2135,.47;-1.3293,.6806,-3.4357;1.2558,-.0346,.4963;.9593,.9275,.6534;-1.8938,1.3405,-.3227;-1.7404,.4652,.0729;-2.8245,1.5459,-.1682;1.3314,-.3791,-2.0174;2.1496,-.0317,-2.3954;.6008,.1803,-2.3847;.4368,-1.0456,1.2456;-.8922,-1.0555,.7456;1.0178,-2.2986,1.0521;.4318,-.6762,2.5915; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-BF3/ CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 561.3069896055 19 19 19 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) -0.0183730807 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.027314 0.000000 3.725383 0.966296 0.000000 3.368323 3.997004 4.902219 0.000000 3.273074 3.430603 4.256784 0.981262 0.000000 3.174733 0.981934 1.552145 3.477388 2.747641 0.000000 4.020229 4.874266 5.747519 0.965277 1.547147 4.272644 0.000000 1.032848 2.582489 3.065422 4.065363 3.756037 2.866092 4.759735 0.000000 1.656857 1.566499 2.099208 3.889746 3.461983 1.970031 4.692465 1.018925 0.000000 3.549283 2.746839 3.254892 2.770470 1.798610 1.809131 3.231815 3.533002 3.043630 0.000000 3.170154 2.953462 3.383279 3.152756 2.266928 2.167772 3.539143 3.067004 2.799821 0.972733 0.000000 4.491275 3.457357 3.800498 3.406020 2.435617 2.481019 3.696037 4.425920 3.921041 0.965514 1.549632 0.000000 1.505845 4.052341 4.901090 2.709301 3.045229 4.042613 3.195958 2.538338 2.996479 4.028819 3.810306 4.939342 0.000000 2.059078 4.371333 5.236396 3.159083 3.648142 4.515237 3.700293 3.026742 3.410634 4.746408 4.633759 5.673716 0.965917 0.000000 2.022391 3.874015 4.786225 1.722817 2.165395 3.680126 2.253949 2.962382 3.149156 3.438237 3.406266 4.302441 0.990776 1.563219 0.000000 2.150379 3.454386 3.680408 4.786970 4.311519 3.484553 5.292777 1.501445 2.125235 3.685772 2.897921 4.398963 3.448454 4.149584 3.835258 0.000000 2.682052 3.666320 3.967259 4.213923 3.596973 3.301453 4.548459 2.391370 2.714565 2.808087 1.866668 3.366908 3.610625 4.490811 3.681811 1.420026 0.000000 2.651574 4.726792 4.998100 5.493255 5.193420 4.802888 5.875757 2.343299 3.251097 4.859049 4.025514 5.570663 3.633793 4.278470 4.257978 1.394611 2.299422 0.000000 3.272579 3.543390 3.388977 5.848939 5.249547 3.709495 6.424124 2.341064 2.570238 4.238867 3.516304 4.812158 4.705301 5.313783 5.052263 1.395705 2.303100 2.312043 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.0163,-1.0935,.8332;.6138,1.7784,1.5813;.0179,2.5302,1.6975;3.1489,-.6543,-.3242;2.6699,.1466,-.6275;1.0375,1.9098,.7053;3.5281,-1.0414,-1.123;-.6974,-.3575,.9584;-.2178,.4927,1.2504;1.5752,1.5296,-.9798;.7444,1.1369,-1.2987;1.8234,2.1985,-1.6302;1.0877,-2.1318,.629;1.3477,-2.5294,1.47;1.8858,-1.6479,.2965;-1.6111,-.1585,-.2163;-.8496,.1681,-1.3695;-2.2987,-1.3522,-.4335;-2.4765,.8926,.0908; 1.3303063 0.7779035 0.6594055 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= 258 RedAO= T EigKep= 1.81D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.109768160635 -707.109768161 1 7.048449809691e+02 -2.801019540658e+03 8.277661159564e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT90.600S Fri Apr 21 23:29:59 2023 -24.65323 -24.64887 -24.64846 -19.16709 -19.14291 -19.13912 -19.13699 -19.12847 -6.87046 -1.20803 -1.16381 -1.16345 -1.06734 -1.03514 -1.02849 -1.01911 -1.00978 -0.59382 -0.58317 -0.55753 -0.54778 -0.54407 -0.53515 -0.52830 -0.51134 -0.50010 -0.44308 -0.43366 -0.42419 -0.42095 -0.41196 -0.40703 -0.40011 -0.39125 -0.38861 -0.37651 -0.37063 -0.34118 -0.33772 -0.33530 -0.32829 -0.00392 0.02521 0.02670 0.03274 0.06841 0.07369 0.08569 0.09723 0.11747 0.13570 0.14190 0.14662 0.15018 0.15821 0.16026 0.17002 0.18293 0.18606 0.19738 0.20463 0.21051 0.21396 0.22177 0.23371 0.23852 0.25570 0.25890 0.26524 0.27192 0.27396 0.27692 0.28473 0.29169 0.29485 0.29726 0.30493 0.31441 0.32537 0.33635 0.34282 0.35114 0.36524 0.37789 0.39627 0.40076 0.42423 0.45339 0.45875 0.48197 0.50832 0.50952 0.51697 0.52020 0.52805 0.53739 0.56001 0.57113 0.59392 0.60378 0.61018 0.62311 0.67970 0.71292 0.76497 0.91148 0.93045 0.94162 0.96330 0.98041 0.99999 1.01090 1.02831 1.03234 1.04412 1.06348 1.06974 1.09053 1.09633 1.11069 1.13525 1.16477 1.22803 1.24064 1.26214 1.28062 1.30192 1.31005 1.31863 1.32849 1.33558 1.33602 1.35263 1.35738 1.36281 1.37905 1.38679 1.39891 1.41829 1.42966 1.44327 1.45306 1.46569 1.49663 1.51213 1.51416 1.56852 1.58016 1.59798 1.62002 1.63613 1.64959 1.70033 1.72484 1.75890 1.79640 1.81733 1.83874 1.95737 1.98871 2.00401 2.00961 2.02011 2.03237 2.04377 2.06764 2.21658 2.24734 2.26809 2.28210 2.32184 2.34546 2.36051 2.40211 2.41655 2.55369 2.57595 2.62804 2.65030 2.68370 2.72335 2.74740 2.76756 2.82728 2.88833 3.08245 3.09326 3.10137 3.11052 3.12217 3.15548 3.16941 3.19612 3.23859 3.25915 3.29509 3.29848 3.31933 3.34369 3.44511 3.62109 3.66012 3.70645 3.72384 3.76954 3.77042 3.79570 3.79755 3.81162 3.82920 3.83362 3.87003 3.87603 3.89386 3.91736 3.92129 3.93580 3.95556 3.97248 4.08211 4.24005 4.25265 4.38624 4.63364 4.64546 4.99225 4.99520 4.99780 5.02840 5.07908 5.34510 5.37716 5.39403 5.45448 5.53026 5.62098 5.63968 5.65574 5.66747 5.75761 6.29017 6.30304 6.31945 6.38198 6.39482 6.42669 6.44747 6.58273 6.62440 14.54617 49.86472 49.87558 49.91235 49.91788 49.95431 66.81787 66.83065 66.83410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.565189 -0.711021 0.328214 -0.741070 0.411257 0.385764 0.327127 -0.860481 0.553157 -0.652339 0.315136 0.359684 -0.768811 0.337783 0.455799 0.995763 -0.448436 -0.433502 -0.419215 -0.00000 8.5108 3.6469 -0.3689 9.2666 -66.0327 -43.6518 -48.7875 -4.0935 -11.4308 -7.2219 -13.2087 9.1723 4.0365 -4.0935 -11.4308 -7.2219 41.2941 36.6245 -10.3533 27.3267 -5.4203 -27.4792 16.9017 0.4048 8.6478 -12.6702 -1203.3282 -478.5354 -311.4168 -32.1140 -99.0724 -9.0979 -34.2903 -32.8862 -35.5523 -260.0186 -197.6096 -87.5001 -12.7333 -23.5185 -18.5224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF35water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1097682 RMSD=3.629e-09 Dipole=-1.7396834,2.6506801,-1.79971 Quadrupole=10.2868596,-10.1044793,-0.1823802,-1.8889017,-1.2639964,8.7834547 PG=C01 [X(B1F3H10O5)] 0 1.3041853313 -0.1857748444 -0.5242397468 0 0.388890745 2.3792727153 0.7976508525 0 0.292699866 2.5994641463 1.7335951294 0 -0.7430781985 1.159060519 -2.8363234132 0 -1.2448204261 1.2444231169 -1.9973703821 0 -0.5217790385 2.2134660258 0.4699560032 0 -1.3293040461 0.680622505 -3.4356529192 0 1.2558298126 -0.0346205141 0.4963429846 0 0.9592752843 0.9274514542 0.6534437622 0 -1.8938381952 1.3404723927 -0.3226912943 0 -1.740407645 0.4651678657 0.0729234838 0 -2.8245102882 1.5458846108 -0.1681819823 0 1.3314453875 -0.3791151577 -2.0173725605 0 2.1495914882 -0.0316871992 -2.3954291261 0 0.6008469789 0.1802766258 -2.3847203926 0 0.436803562 -1.045605654 1.2456381259 0 -0.8922489265 -1.0555309464 0.7456429287 0 1.0177900564 -2.2985790204 1.0521114609 0 0.431751167 -0.6761648555 2.5915504663 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.3042,-.1858,-.5242;.3889,2.3793,.7977;.2927,2.5995,1.7336;-.7431,1.1591,-2.8363;-1.2448,1.2444,-1.9974;-.5218,2.2135,.47;-1.3293,.6806,-3.4357;1.2558,-.0346,.4963;.9593,.9275,.6534;-1.8938,1.3405,-.3227;-1.7404,.4652,.0729;-2.8245,1.5459,-.1682;1.3314,-.3791,-2.0174;2.1496,-.0317,-2.3954;.6008,.1803,-2.3847;.4368,-1.0456,1.2456;-.8922,-1.0555,.7456;1.0178,-2.2986,1.0521;.4318,-.6762,2.5915; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-BF3/ CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 561.3069896055 19 19 19 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) -0.0183730807 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.027314 0.000000 3.725383 0.966296 0.000000 3.368323 3.997004 4.902219 0.000000 3.273074 3.430603 4.256784 0.981262 0.000000 3.174733 0.981934 1.552145 3.477388 2.747641 0.000000 4.020229 4.874266 5.747519 0.965277 1.547147 4.272644 0.000000 1.032848 2.582489 3.065422 4.065363 3.756037 2.866092 4.759735 0.000000 1.656857 1.566499 2.099208 3.889746 3.461983 1.970031 4.692465 1.018925 0.000000 3.549283 2.746839 3.254892 2.770470 1.798610 1.809131 3.231815 3.533002 3.043630 0.000000 3.170154 2.953462 3.383279 3.152756 2.266928 2.167772 3.539143 3.067004 2.799821 0.972733 0.000000 4.491275 3.457357 3.800498 3.406020 2.435617 2.481019 3.696037 4.425920 3.921041 0.965514 1.549632 0.000000 1.505845 4.052341 4.901090 2.709301 3.045229 4.042613 3.195958 2.538338 2.996479 4.028819 3.810306 4.939342 0.000000 2.059078 4.371333 5.236396 3.159083 3.648142 4.515237 3.700293 3.026742 3.410634 4.746408 4.633759 5.673716 0.965917 0.000000 2.022391 3.874015 4.786225 1.722817 2.165395 3.680126 2.253949 2.962382 3.149156 3.438237 3.406266 4.302441 0.990776 1.563219 0.000000 2.150379 3.454386 3.680408 4.786970 4.311519 3.484553 5.292777 1.501445 2.125235 3.685772 2.897921 4.398963 3.448454 4.149584 3.835258 0.000000 2.682052 3.666320 3.967259 4.213923 3.596973 3.301453 4.548459 2.391370 2.714565 2.808087 1.866668 3.366908 3.610625 4.490811 3.681811 1.420026 0.000000 2.651574 4.726792 4.998100 5.493255 5.193420 4.802888 5.875757 2.343299 3.251097 4.859049 4.025514 5.570663 3.633793 4.278470 4.257978 1.394611 2.299422 0.000000 3.272579 3.543390 3.388977 5.848939 5.249547 3.709495 6.424124 2.341064 2.570238 4.238867 3.516304 4.812158 4.705301 5.313783 5.052263 1.395705 2.303100 2.312043 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.0163,-1.0935,.8332;.6138,1.7784,1.5813;.0179,2.5302,1.6975;3.1489,-.6543,-.3242;2.6699,.1466,-.6275;1.0375,1.9098,.7053;3.5281,-1.0414,-1.123;-.6974,-.3575,.9584;-.2178,.4927,1.2504;1.5752,1.5296,-.9798;.7444,1.1369,-1.2987;1.8234,2.1985,-1.6302;1.0877,-2.1318,.629;1.3477,-2.5294,1.47;1.8858,-1.6479,.2965;-1.6111,-.1585,-.2163;-.8496,.1681,-1.3695;-2.2987,-1.3522,-.4335;-2.4765,.8926,.0908; 1.3303063 0.7779035 0.6594055 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= 258 RedAO= T EigKep= 1.81D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.109768160635 -707.109768161 1 7.048449809691e+02 -2.801019540658e+03 8.277661159564e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.9702 155.56 0.0475 0.000 40 42 -0.10859 41 42 0.66378 41 43 0.16139 -706.816869972 2 Singlet-A 8.0925 153.21 0.0797 0.000 39 42 -0.17119 40 42 0.64191 40 43 0.11093 3 Singlet-A 8.1982 151.23 0.0400 0.000 38 42 0.29260 39 42 0.57787 39 44 -0.10830 40 42 0.19794 4 Singlet-A 8.2625 150.06 0.0605 0.000 38 42 0.60399 39 42 -0.30564 39 44 0.11968 5 Singlet-A 8.9134 139.10 0.0289 0.000 41 42 0.20345 41 43 -0.44496 41 44 0.44871 41 46 -0.20403 6 Singlet-A 9.0195 137.46 0.0131 0.000 37 42 0.41720 39 42 0.10517 39 44 0.26228 40 44 0.35809 41 43 -0.19876 41 44 -0.16764 7 Singlet-A 9.0378 137.18 0.0086 0.000 37 42 0.21559 39 44 0.14929 41 43 0.37423 41 44 0.45073 41 45 -0.21445 8 Singlet-A 9.1176 135.98 0.0236 0.000 38 44 -0.26104 39 42 0.13539 39 44 0.46701 39 45 -0.16410 40 44 -0.28660 40 45 -0.14956 41 45 0.12214 9 Singlet-A 9.1517 135.48 0.0119 0.000 37 42 0.33506 38 42 0.11803 38 44 -0.10587 39 44 -0.17347 40 43 0.43984 40 44 -0.23154 40 45 -0.18593 10 Singlet-A 9.1725 135.17 0.0130 0.000 37 42 -0.33804 38 43 -0.11667 40 43 0.37399 40 44 0.35498 40 45 -0.18789 11 Singlet-A 9.2213 134.45 0.0019 0.000 39 43 -0.37556 39 44 -0.12979 40 43 -0.23106 40 44 0.14453 40 45 -0.11799 41 43 0.14979 41 45 0.44128 12 Singlet-A 9.2317 134.30 0.0042 0.000 39 43 0.52635 41 43 0.12178 41 45 0.40107 13 Singlet-A 9.2753 133.67 0.0145 0.000 36 42 0.11589 38 44 0.45358 39 43 -0.15698 39 44 0.17122 40 43 0.20559 40 44 -0.16503 40 45 0.25341 41 45 0.21736 14 Singlet-A 9.2850 133.53 0.0046 0.000 36 42 0.66149 36 43 -0.11024 38 44 -0.13159 15 Singlet-A 9.3267 132.93 0.0136 0.000 37 42 -0.12741 38 43 0.62025 38 45 -0.21727 39 45 -0.10013 16 Singlet-A 9.3464 132.65 0.0015 0.000 36 42 -0.10309 38 44 -0.37551 40 43 0.16012 40 45 0.52877 17 Singlet-A 9.3984 131.92 0.0067 0.000 38 43 0.11145 39 44 0.24114 39 45 0.63065 18 Singlet-A 9.4599 131.06 0.0049 0.000 38 43 0.23286 38 45 0.63733 40 44 -0.10920 19 Singlet-A 9.6034 129.10 0.0138 0.000 35 42 0.66214 20 Singlet-A 9.7097 127.69 0.0140 0.000 34 42 0.66660 PT3956.900S Fri Apr 21 23:38:14 2023 -24.65323 -24.64887 -24.64846 -19.16709 -19.14291 -19.13912 -19.13699 -19.12847 -6.87046 -1.20803 -1.16381 -1.16345 -1.06734 -1.03514 -1.02849 -1.01911 -1.00978 -0.59382 -0.58317 -0.55753 -0.54778 -0.54407 -0.53515 -0.52830 -0.51134 -0.50010 -0.44308 -0.43366 -0.42419 -0.42095 -0.41196 -0.40703 -0.40011 -0.39125 -0.38861 -0.37651 -0.37063 -0.34118 -0.33772 -0.33530 -0.32829 -0.00392 0.02521 0.02670 0.03274 0.06841 0.07369 0.08569 0.09723 0.11747 0.13570 0.14190 0.14662 0.15018 0.15821 0.16026 0.17002 0.18293 0.18606 0.19738 0.20463 0.21051 0.21396 0.22177 0.23371 0.23852 0.25570 0.25890 0.26524 0.27192 0.27396 0.27692 0.28473 0.29169 0.29485 0.29726 0.30493 0.31441 0.32537 0.33635 0.34282 0.35114 0.36524 0.37789 0.39627 0.40076 0.42423 0.45339 0.45875 0.48197 0.50832 0.50952 0.51697 0.52020 0.52805 0.53739 0.56001 0.57113 0.59392 0.60378 0.61018 0.62311 0.67970 0.71292 0.76497 0.91148 0.93045 0.94162 0.96330 0.98041 0.99999 1.01090 1.02831 1.03234 1.04412 1.06348 1.06974 1.09053 1.09633 1.11069 1.13525 1.16477 1.22803 1.24064 1.26214 1.28062 1.30192 1.31005 1.31863 1.32849 1.33558 1.33602 1.35263 1.35738 1.36281 1.37905 1.38679 1.39891 1.41829 1.42966 1.44327 1.45306 1.46569 1.49663 1.51213 1.51416 1.56852 1.58016 1.59798 1.62002 1.63613 1.64959 1.70033 1.72484 1.75890 1.79640 1.81733 1.83874 1.95737 1.98871 2.00401 2.00961 2.02011 2.03237 2.04377 2.06764 2.21658 2.24734 2.26809 2.28210 2.32184 2.34546 2.36051 2.40211 2.41655 2.55369 2.57595 2.62804 2.65030 2.68370 2.72335 2.74740 2.76756 2.82728 2.88833 3.08245 3.09326 3.10137 3.11052 3.12217 3.15548 3.16941 3.19612 3.23859 3.25915 3.29509 3.29848 3.31933 3.34369 3.44511 3.62109 3.66012 3.70645 3.72384 3.76954 3.77042 3.79570 3.79755 3.81162 3.82920 3.83362 3.87003 3.87603 3.89386 3.91736 3.92129 3.93580 3.95556 3.97248 4.08211 4.24005 4.25265 4.38624 4.63364 4.64546 4.99225 4.99520 4.99780 5.02840 5.07908 5.34510 5.37716 5.39403 5.45448 5.53026 5.62098 5.63968 5.65574 5.66747 5.75761 6.29017 6.30304 6.31945 6.38198 6.39482 6.42669 6.44747 6.58273 6.62440 14.54617 49.86472 49.87558 49.91235 49.91788 49.95431 66.81787 66.83065 66.83410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.565189 -0.711021 0.328214 -0.741070 0.411257 0.385764 0.327127 -0.860481 0.553157 -0.652339 0.315136 0.359684 -0.768811 0.337783 0.455799 0.995763 -0.448436 -0.433502 -0.419215 0.00000 8.5108 3.6469 -0.3689 9.2666 -66.0327 -43.6518 -48.7875 -4.0935 -11.4308 -7.2219 -13.2087 9.1723 4.0365 -4.0935 -11.4308 -7.2219 41.2941 36.6245 -10.3533 27.3267 -5.4203 -27.4792 16.9017 0.4048 8.6478 -12.6702 -1203.3282 -478.5354 -311.4168 -32.1140 -99.0724 -9.0979 -34.2903 -32.8862 -35.5523 -260.0186 -197.6096 -87.5001 -12.7333 -23.5185 -18.5224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1097682 RMSD=3.629e-09 PG=C01 [X(B1F3H10O5)] 0 1.3041853313 -0.1857748444 -0.5242397468 0 0.388890745 2.3792727153 0.7976508525 0 0.292699866 2.5994641463 1.7335951294 0 -0.7430781985 1.159060519 -2.8363234132 0 -1.2448204261 1.2444231169 -1.9973703821 0 -0.5217790385 2.2134660258 0.4699560032 0 -1.3293040461 0.680622505 -3.4356529192 0 1.2558298126 -0.0346205141 0.4963429846 0 0.9592752843 0.9274514542 0.6534437622 0 -1.8938381952 1.3404723927 -0.3226912943 0 -1.740407645 0.4651678657 0.0729234838 0 -2.8245102882 1.5458846108 -0.1681819823 0 1.3314453875 -0.3791151577 -2.0173725605 0 2.1495914882 -0.0316871992 -2.3954291261 0 0.6008469789 0.1802766258 -2.3847203926 0 0.436803562 -1.045605654 1.2456381259 0 -0.8922489265 -1.0555309464 0.7456429287 0 1.0177900564 -2.2985790204 1.0521114609 0 0.431751167 -0.6761648555 2.5915504663 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.3042,-.1858,-.5242;.3889,2.3793,.7977;.2927,2.5995,1.7336;-.7431,1.1591,-2.8363;-1.2448,1.2444,-1.9974;-.5218,2.2135,.47;-1.3293,.6806,-3.4357;1.2558,-.0346,.4963;.9593,.9275,.6534;-1.8938,1.3405,-.3227;-1.7404,.4652,.0729;-2.8245,1.5459,-.1682;1.3314,-.3791,-2.0174;2.1496,-.0317,-2.3954;.6008,.1803,-2.3847;.4368,-1.0456,1.2456;-.8922,-1.0555,.7456;1.0178,-2.2986,1.0521;.4318,-.6762,2.5915; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-BF3/ CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 561.3069896055 19 19 19 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) -0.0183730807 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.027314 0.000000 3.725383 0.966296 0.000000 3.368323 3.997004 4.902219 0.000000 3.273074 3.430603 4.256784 0.981262 0.000000 3.174733 0.981934 1.552145 3.477388 2.747641 0.000000 4.020229 4.874266 5.747519 0.965277 1.547147 4.272644 0.000000 1.032848 2.582489 3.065422 4.065363 3.756037 2.866092 4.759735 0.000000 1.656857 1.566499 2.099208 3.889746 3.461983 1.970031 4.692465 1.018925 0.000000 3.549283 2.746839 3.254892 2.770470 1.798610 1.809131 3.231815 3.533002 3.043630 0.000000 3.170154 2.953462 3.383279 3.152756 2.266928 2.167772 3.539143 3.067004 2.799821 0.972733 0.000000 4.491275 3.457357 3.800498 3.406020 2.435617 2.481019 3.696037 4.425920 3.921041 0.965514 1.549632 0.000000 1.505845 4.052341 4.901090 2.709301 3.045229 4.042613 3.195958 2.538338 2.996479 4.028819 3.810306 4.939342 0.000000 2.059078 4.371333 5.236396 3.159083 3.648142 4.515237 3.700293 3.026742 3.410634 4.746408 4.633759 5.673716 0.965917 0.000000 2.022391 3.874015 4.786225 1.722817 2.165395 3.680126 2.253949 2.962382 3.149156 3.438237 3.406266 4.302441 0.990776 1.563219 0.000000 2.150379 3.454386 3.680408 4.786970 4.311519 3.484553 5.292777 1.501445 2.125235 3.685772 2.897921 4.398963 3.448454 4.149584 3.835258 0.000000 2.682052 3.666320 3.967259 4.213923 3.596973 3.301453 4.548459 2.391370 2.714565 2.808087 1.866668 3.366908 3.610625 4.490811 3.681811 1.420026 0.000000 2.651574 4.726792 4.998100 5.493255 5.193420 4.802888 5.875757 2.343299 3.251097 4.859049 4.025514 5.570663 3.633793 4.278470 4.257978 1.394611 2.299422 0.000000 3.272579 3.543390 3.388977 5.848939 5.249547 3.709495 6.424124 2.341064 2.570238 4.238867 3.516304 4.812158 4.705301 5.313783 5.052263 1.395705 2.303100 2.312043 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.0163,-1.0935,.8332;.6138,1.7784,1.5813;.0179,2.5302,1.6975;3.1489,-.6543,-.3242;2.6699,.1466,-.6275;1.0375,1.9098,.7053;3.5281,-1.0414,-1.123;-.6974,-.3575,.9584;-.2178,.4927,1.2504;1.5752,1.5296,-.9798;.7444,1.1369,-1.2987;1.8234,2.1985,-1.6302;1.0877,-2.1318,.629;1.3477,-2.5294,1.47;1.8858,-1.6479,.2965;-1.6111,-.1585,-.2163;-.8496,.1681,-1.3695;-2.2987,-1.3522,-.4335;-2.4765,.8926,.0908; 1.3303063 0.7779035 0.6594055 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= 441 RedAO= T EigKep= 5.42D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.113689596133 -707.129523456337 -0.015833860204 -707.145601472928 -0.016078016591 -707.145737444355 -0.000135971427 -707.145746307318 -0.000008862963 -707.145747046415 -0.000000739097 -707.145747080979 -0.000000034564 -707.145747088845 -0.000000007867 -707.145747088884 -0.000000000039 -707.145747088903 -0.000000000019 -707.145747089 10 7.047420113428e+02 -2.801190403543e+03 8.280039695394e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT1685S Fri Apr 21 23:41:46 2023 -24.65133 -24.64679 -24.64651 -19.16482 -19.14251 -19.13880 -19.13661 -19.12830 -6.85979 -1.20401 -1.16063 -1.16008 -1.06498 -1.03407 -1.02738 -1.01782 -1.00868 -0.59028 -0.58087 -0.55611 -0.54588 -0.54280 -0.53406 -0.52583 -0.50820 -0.49713 -0.44226 -0.43323 -0.42278 -0.41975 -0.41156 -0.40655 -0.39943 -0.39047 -0.38830 -0.37576 -0.37009 -0.34114 -0.33766 -0.33539 -0.32856 -0.00450 0.02472 0.02596 0.03173 0.06641 0.07113 0.08253 0.09493 0.11518 0.13256 0.13880 0.14365 0.14806 0.15418 0.15731 0.16687 0.17776 0.18370 0.18969 0.19747 0.20596 0.21127 0.21567 0.22851 0.22880 0.24538 0.25125 0.25362 0.25719 0.26564 0.27154 0.28047 0.28378 0.28969 0.29291 0.29650 0.30387 0.31347 0.32435 0.32942 0.34196 0.35545 0.37522 0.38309 0.38992 0.39700 0.41209 0.43442 0.44769 0.44921 0.46056 0.48057 0.48680 0.50203 0.50657 0.51380 0.52560 0.52641 0.53650 0.56533 0.56938 0.58067 0.58360 0.59676 0.61193 0.61933 0.63735 0.64832 0.66076 0.67263 0.68746 0.72011 0.72812 0.73432 0.74209 0.77404 0.80260 0.81486 0.82438 0.83349 0.85211 0.85753 0.87617 0.88550 0.89367 0.89779 0.92690 0.93572 0.95442 0.97179 0.97954 0.98944 0.99678 0.99835 1.03040 1.03693 1.04834 1.05211 1.06777 1.07915 1.08694 1.10098 1.11838 1.12613 1.13394 1.14955 1.16242 1.17080 1.17788 1.19271 1.20084 1.21132 1.22817 1.23215 1.24776 1.25108 1.27372 1.27743 1.29322 1.30206 1.32018 1.32074 1.33365 1.34197 1.34836 1.35336 1.36281 1.36725 1.37294 1.39486 1.39870 1.41598 1.43981 1.44145 1.45223 1.47675 1.50330 1.52692 1.52920 1.53850 1.55423 1.55855 1.57409 1.57992 1.59065 1.61168 1.62303 1.63015 1.64427 1.66088 1.66857 1.70947 1.71138 1.74384 1.76774 1.77844 1.79877 1.81863 1.83786 1.86980 1.90196 1.92462 1.99601 2.02388 2.04466 2.08335 2.10385 2.14862 2.18340 2.21072 2.25067 2.27405 2.28236 2.31652 2.37206 2.39884 2.52256 2.55211 2.59979 2.64477 2.67184 2.71830 2.75224 2.75867 2.77518 2.78772 2.81325 2.82481 2.84522 2.85477 2.94987 2.98633 3.03653 3.09490 3.12430 3.15268 3.19999 3.21481 3.24730 3.26550 3.28489 3.29378 3.30765 3.35445 3.36583 3.37380 3.39471 3.41542 3.43129 3.45097 3.46770 3.47999 3.50622 3.51198 3.52395 3.54242 3.56993 3.61632 3.64439 3.68206 3.74482 3.76740 3.78631 3.81281 3.86344 4.00691 4.01876 4.03486 4.04563 4.08022 4.08837 4.15482 4.19128 4.21630 4.24583 4.28123 4.31357 4.32212 4.34402 4.36881 4.40749 4.61150 4.61801 4.62579 4.63235 4.64214 4.64615 4.64733 4.66588 4.67405 4.70145 4.72385 4.74433 4.75744 4.77015 4.79770 4.81247 4.83000 4.84118 4.85452 4.88538 4.88996 4.94247 4.94484 4.96086 4.99674 5.04589 5.05220 5.05652 5.10078 5.12172 5.14494 5.15055 5.18062 5.18553 5.20399 5.22158 5.24066 5.26365 5.27981 5.28276 5.30863 5.31807 5.35389 5.36315 5.38139 5.39744 5.42452 5.42857 5.45080 5.45897 5.47402 5.53847 5.55821 5.58038 5.58430 5.60935 5.62606 5.64674 5.65950 5.68628 5.70658 5.72997 5.74741 5.78081 5.79178 5.82413 5.87970 5.89351 5.92475 6.07146 6.35700 6.38574 6.44627 6.46950 6.50210 6.56937 6.64041 6.64449 6.64701 6.64914 6.67588 6.70645 6.73208 6.74301 6.74671 6.78768 6.86668 6.89717 6.91309 6.93816 6.94427 6.96583 6.98349 7.00367 7.00871 7.02261 7.03665 7.07353 7.12460 7.15813 7.16473 7.21502 7.34213 7.35771 7.39465 7.42504 7.42892 7.64498 8.02349 8.03139 14.36503 14.38627 14.39225 14.39591 14.40701 14.41692 14.42066 14.42802 14.44842 14.44962 14.45875 14.46692 14.49076 14.51414 14.58356 14.66646 14.67382 14.67433 14.69431 14.77371 14.95108 15.04002 15.05332 15.06566 15.06996 15.97831 19.31809 19.33269 19.35046 19.35508 19.36769 19.37405 19.38480 19.40205 19.44071 19.44646 19.46679 19.54475 19.57549 19.60219 19.62018 49.99879 50.01462 50.02810 50.04566 50.10540 66.98229 67.06227 67.07152 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.667264 -0.757558 0.288929 -0.795157 0.474867 0.436865 0.300178 -1.047364 0.605581 -0.660804 0.355383 0.317616 -0.840323 0.311302 0.525401 1.236052 -0.508884 -0.457588 -0.451759 -0.00000 8.4966 3.5133 -0.2334 9.1972 -65.3849 -43.4810 -48.4630 -3.9408 -11.0180 -6.9978 -12.9419 8.9620 3.9800 -3.9408 -11.0180 -6.9978 41.9591 35.1997 -9.5151 27.0170 -5.2488 -26.3787 16.6338 0.5987 8.5348 -12.4339 -1194.0386 -478.3087 -309.1666 -32.2594 -95.2282 -8.6679 -34.0360 -31.2212 -34.0624 -259.2671 -197.2818 -87.4947 -12.5207 -23.4725 -17.9890 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1457471 RMSD=2.978e-09 Dipole=-1.6685955,2.6432939,-1.8226721 Quadrupole=9.9924726,-9.7455303,-0.2469423,-1.803174,-1.2862369,8.5599481 PG=C01 [X(B1F3H10O5)] 0 1.3041853313 -0.1857748444 -0.5242397468 0 0.388890745 2.3792727153 0.7976508525 0 0.292699866 2.5994641463 1.7335951294 0 -0.7430781985 1.159060519 -2.8363234132 0 -1.2448204261 1.2444231169 -1.9973703821 0 -0.5217790385 2.2134660258 0.4699560032 0 -1.3293040461 0.680622505 -3.4356529192 0 1.2558298126 -0.0346205141 0.4963429846 0 0.9592752843 0.9274514542 0.6534437622 0 -1.8938381952 1.3404723927 -0.3226912943 0 -1.740407645 0.4651678657 0.0729234838 0 -2.8245102882 1.5458846108 -0.1681819823 0 1.3314453875 -0.3791151577 -2.0173725605 0 2.1495914882 -0.0316871992 -2.3954291261 0 0.6008469789 0.1802766258 -2.3847203926 0 0.436803562 -1.045605654 1.2456381259 0 -0.8922489265 -1.0555309464 0.7456429287 0 1.0177900564 -2.2985790204 1.0521114609 0 0.431751167 -0.6761648555 2.5915504663