Gaussian 16 GINC-CIBELES2-156 LAMSABHI Optimization 5H2O-BF3/ CONF4 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:-.4662,1.2673,-.5843;2.3193,.7001,-.0556;2.6253,-.2048,.076;-.0145,-1.139,2.3409;.6659,-1.6106,1.8484;1.9896,.986,.8258;-.7502,-1.0899,1.7207;.0549,.6093,-1.1812;1.0124,.602,-.7931;-1.0412,2.2212,.4474;-1.8715,1.8335,.7469;-.4089,2.0623,1.1821;.9166,1.3919,2.1727;.5774,.4843,2.3541;1.2248,1.7444,3.0136;-.5818,-.756,-1.3393;.4075,-1.7138,-1.1742;-1.5829,-.9097,-.3797;-1.1313,-.8281,-2.6092; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070950/Gau-28634.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070950/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF4/ #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/ CONF4 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 6 8 8 10 10 12 13 13 16 16 16 8 10 3 6 9 5 7 14 13 9 16 11 12 13 14 15 17 18 19 1.0299 1.5182 0.9642 0.9835 1.5039 0.9633 0.9634 1.728 1.7692 1.0331 1.5148 0.964 0.9822 1.7855 0.9857 0.9625 1.3868 1.3952 1.3856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 2 1 1 9 1 1 11 10 6 6 6 12 12 14 8 8 8 17 17 18 2 2 2 4 4 4 6 8 8 8 10 10 10 12 13 13 13 13 13 13 16 16 16 16 16 16 6 9 9 7 14 14 13 9 16 16 11 12 12 13 12 14 15 14 15 15 17 18 19 18 19 19 104.8906 106.3484 99.6201 103.6105 102.8175 102.6294 162.2201 104.8184 115.0656 114.9798 106.5325 99.3734 104.8971 162.4829 96.5467 97.9069 123.7022 101.0947 125.8012 106.6557 108.0767 109.2125 108.0117 110.7298 110.8602 109.8763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 4 8 2 4 1 9 14 1 9 14 10 8 13 10 8 13 4 4 1 4 4 1 -1 -1 -1 -2 -2 -2 174.3589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.4705 170.0456 172.5978 172.8178 184.903 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 5 5 5 7 7 7 9 9 16 16 3 9 2 2 2 1 1 1 9 9 9 1 11 10 10 10 2 2 2 2 4 4 4 4 4 4 8 8 8 8 2 2 6 6 6 8 8 8 8 8 8 10 10 12 12 12 8 8 8 8 13 13 13 13 13 13 10 10 10 10 6 6 13 13 13 16 16 16 16 16 16 12 12 13 13 13 1 16 1 16 6 12 15 6 12 15 11 12 11 12 13 13 12 14 15 17 18 19 17 18 19 13 13 6 14 15 132.0858 7.1866 24.1525 -100.7466 17.3533 114.2779 -111.2372 -88.6898 8.2348 142.7197 -132.0547 -24.2715 -7.5314 100.2518 -101.5698 8.3364 -35.2585 66.9513 -176.9153 -134.3248 -13.7912 105.6747 -12.3614 108.1722 -132.362 -5.9147 104.1057 33.0591 -66.3573 173.5395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 404 267 569.1832307757 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= 1.68D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 29 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00094 0.00242 0.00391 0.00456 0.01285 0.01597 0.01710 0.02105 0.02366 0.02752 0.03058 0.04089 0.05385 0.05469 0.05971 0.06246 0.06691 0.07263 0.07869 0.07988 0.08684 0.09280 0.10416 0.11055 0.11441 0.12021 0.12138 0.13414 0.14774 0.16242 0.17333 0.21566 0.23885 0.25676 0.26533 0.31173 0.38907 0.41715 0.42271 0.47325 0.48627 0.50337 0.51483 0.53272 0.54375 0.54734 0.54987 0.55502 0.62872 0.65407 -5.06535247e-08 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 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 1.93324 2.93601 1.82649 1.85685 2.94411 1.82530 1.83759 3.33032 3.43193 1.93145 2.84207 1.82569 1.86155 3.36145 1.86386 1.82369 2.63538 2.67915 2.63483 1.83581 1.90779 1.74550 1.82828 1.87835 1.77151 2.83072 1.83456 1.99456 1.98937 1.92752 1.74415 1.84441 2.87016 1.67174 1.64160 2.19955 1.83411 2.16385 1.86368 1.87606 1.91331 1.88672 1.92238 1.95438 1.91014 3.04300 3.09108 2.91943 2.99702 2.98673 3.24883 2.25941 0.09835 0.35184 -1.80923 0.76857 2.43250 -1.48094 -1.11283 0.55110 2.92085 -2.34169 -0.42233 -0.19334 1.72602 -1.70551 0.27223 -0.70080 1.14282 3.13547 -2.86961 -0.78016 1.30082 -0.75931 1.33014 -2.87206 0.14042 2.14176 0.33035 -1.34157 2.79766 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00008 -0.00035 0.00001 0.00006 -0.00032 -0.00000 0.00003 -0.00048 -0.00059 0.00007 -0.00000 0.00000 0.00000 0.00004 0.00005 0.00000 -0.00003 0.00008 0.00001 -0.00002 -0.00019 -0.00002 -0.00004 0.00024 0.00030 -0.00011 -0.00002 -0.00008 -0.00002 -0.00021 0.00000 -0.00003 -0.00033 0.00033 0.00019 -0.00005 -0.00048 -0.00003 -0.00002 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00006 0.00014 0.00000 0.00024 0.00014 0.00010 -0.00004 -0.00034 -0.00025 -0.00026 -0.00017 0.00037 0.00078 0.00032 0.00023 0.00063 0.00017 0.00025 0.00017 0.00023 0.00016 0.00045 0.00024 -0.00005 -0.00047 -0.00036 0.00024 0.00027 0.00022 0.00014 0.00017 0.00012 0.00016 -0.00008 -0.00033 -0.00056 -0.00004 0.00002 -0.00003 -0.00000 -0.00002 -0.00017 -0.00001 -0.00001 -0.00012 0.00025 0.00005 -0.00001 0.00000 -0.00001 0.00011 -0.00000 -0.00000 -0.00004 -0.00001 0.00002 -0.00000 -0.00002 -0.00005 0.00001 0.00004 0.00006 0.00005 0.00001 -0.00007 0.00004 -0.00000 0.00002 0.00001 -0.00009 -0.00004 -0.00000 0.00003 0.00009 -0.00006 0.00000 0.00006 0.00002 -0.00002 -0.00002 -0.00001 -0.00003 0.00003 0.00008 -0.00003 0.00007 -0.00006 0.00002 -0.00002 0.00002 0.00000 0.00004 0.00009 0.00005 0.00007 0.00005 0.00001 0.00003 -0.00005 -0.00002 -0.00001 0.00003 0.00016 0.00012 -0.00017 -0.00008 -0.00006 -0.00028 -0.00026 -0.00029 -0.00028 -0.00027 -0.00030 0.00022 0.00023 -0.00023 -0.00023 -0.00028 0.00010 -0.00038 0.00000 0.00004 -0.00049 -0.00001 0.00002 -0.00060 -0.00035 0.00011 -0.00001 0.00000 -0.00000 0.00015 0.00005 -0.00000 -0.00007 0.00007 0.00003 -0.00002 -0.00020 -0.00007 -0.00003 0.00028 0.00036 -0.00006 -0.00001 -0.00015 0.00003 -0.00021 0.00002 -0.00002 -0.00042 0.00030 0.00019 -0.00002 -0.00039 -0.00009 -0.00002 0.00006 0.00005 0.00001 -0.00001 -0.00000 -0.00009 0.00017 0.00009 0.00020 0.00022 0.00004 -0.00001 -0.00036 -0.00023 -0.00026 -0.00013 0.00047 0.00082 0.00038 0.00028 0.00064 0.00020 0.00019 0.00015 0.00023 0.00018 0.00061 0.00036 -0.00021 -0.00055 -0.00042 -0.00004 0.00001 -0.00007 -0.00014 -0.00010 -0.00018 0.00038 0.00015 -0.00056 -0.00079 -0.00032 1.93334 2.93563 1.82649 1.85688 2.94362 1.82530 1.83760 3.32972 3.43158 1.93156 2.84206 1.82570 1.86154 3.36160 1.86391 1.82369 2.63531 2.67921 2.63486 1.83579 1.90758 1.74543 1.82825 1.87862 1.77187 2.83066 1.83455 1.99442 1.98939 1.92731 1.74417 1.84439 2.86974 1.67204 1.64179 2.19953 1.83372 2.16377 1.86366 1.87611 1.91336 1.88673 1.92237 1.95438 1.91004 3.04317 3.09116 2.91963 2.99724 2.98677 3.24882 2.25905 0.09812 0.35158 -1.80936 0.76904 2.43333 -1.48056 -1.11255 0.55174 2.92104 -2.34150 -0.42218 -0.19312 1.72620 -1.70490 0.27259 -0.70102 1.14227 3.13505 -2.86964 -0.78016 1.30075 -0.75945 1.33004 -2.87224 0.14080 2.14191 0.32980 -1.34235 2.79735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.001391 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.485860e-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 6 8 8 10 10 12 13 13 16 16 16 8 10 3 6 9 5 7 14 13 9 16 11 12 13 14 15 17 18 19 1.023 1.5537 0.9665 0.9826 1.558 0.9659 0.9724 1.7623 1.8161 1.0221 1.504 0.9661 0.9851 1.7788 0.9863 0.9651 1.3946 1.4177 1.3943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 2 1 1 9 1 1 11 10 6 6 6 12 12 14 8 8 8 17 17 18 2 2 2 4 4 4 6 8 8 8 10 10 10 12 13 13 13 13 13 13 16 16 16 16 16 16 6 9 9 7 14 14 13 9 16 16 11 12 12 13 12 14 15 14 15 15 17 18 19 18 19 19 105.1842 109.308 100.01 104.7527 107.6213 101.4999 162.1881 105.1123 114.2801 113.9824 110.4386 99.9323 105.6771 164.4481 95.7837 94.0568 126.0252 105.0869 123.9797 106.7809 107.4901 109.6245 108.101 110.1445 111.9777 109.4427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 2 4 8 2 1 9 14 1 9 10 8 13 10 8 4 4 1 4 4 -1 -1 -1 -2 -2 174.3508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.1056 167.2709 171.7168 171.1269 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 5 5 5 7 7 7 9 9 16 16 3 9 2 2 2 1 1 1 9 9 9 1 11 10 10 2 2 2 2 4 4 4 4 4 4 8 8 8 8 2 2 6 6 6 8 8 8 8 8 8 10 10 12 12 8 8 8 8 13 13 13 13 13 13 10 10 10 10 6 6 13 13 13 16 16 16 16 16 16 12 12 13 13 1 16 1 16 6 12 15 6 12 15 11 12 11 12 13 13 12 14 15 17 18 19 17 18 19 13 13 6 14 129.4547 5.6348 20.1588 -103.6611 44.0361 139.3721 -84.8515 -63.7603 31.5757 167.3521 -134.1691 -24.1977 -11.0778 98.8936 -97.7186 15.5977 -40.1532 65.4788 179.6495 -164.4164 -44.7001 74.5315 -43.5051 76.2112 -164.5572 8.0455 122.7136 18.9279 -76.8661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0195627442 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:-.4662,1.2673,-.5843;2.3193,.7001,-.0556;2.6253,-.2048,.076;-.0145,-1.139,2.3409;.6659,-1.6107,1.8484;1.9896,.986,.8258;-.7502,-1.0899,1.7207;.0549,.6093,-1.1812;1.0124,.602,-.7931;-1.0412,2.2212,.4474;-1.8715,1.8335,.7469;-.4089,2.0624,1.182;.9166,1.3919,2.1727;.5774,.4843,2.3541;1.2248,1.7444,3.0136;-.5818,-.756,-1.3392;.4075,-1.7138,-1.1742;-1.5829,-.9097,-.3797;-1.1313,-.8281,-2.6092; 0.000000 2.891408 0.000000 3.487149 0.964220 0.000000 3.814527 3.817347 3.601585 0.000000 3.934737 3.420302 2.992881 0.963294 0.000000 2.845748 0.983549 1.544181 3.290551 3.088778 0.000000 3.309082 3.972583 3.857839 0.963430 1.514239 3.552035 0.000000 1.029914 2.530362 2.974915 3.932714 3.805280 2.812992 3.457839 0.000000 1.634736 1.503895 2.001937 3.729276 3.463178 1.929622 3.505521 1.033135 0.000000 1.518208 3.722849 4.412073 3.991254 4.422666 3.294578 3.559415 2.540042 2.894444 0.000000 2.016736 4.414861 4.982522 3.850313 4.417458 3.953733 3.279029 2.987755 3.493498 0.964013 0.000000 1.937856 3.291011 3.945870 3.427427 3.884628 2.652957 3.216140 2.812685 2.837961 0.982151 1.542970 0.000000 3.086797 2.722371 3.140895 2.701983 3.030352 1.769183 3.023540 3.550087 3.070672 2.738075 3.162464 1.785465 0.000000 3.214966 2.981119 3.139806 1.727954 2.156920 2.140417 2.154532 3.575830 3.179277 3.044986 3.224990 2.199274 0.985693 0.000000 4.003950 3.421700 3.793415 3.209756 3.595270 2.438459 3.688562 4.500317 3.980081 3.456478 3.838359 2.474832 0.962484 1.562628 0.000000 2.162672 3.490595 3.548507 3.743205 3.528227 3.786042 3.082739 1.514776 2.164183 3.502458 3.566633 3.785519 4.380880 4.064819 5.335052 0.000000 3.162015 3.276160 2.959505 3.586640 3.035394 3.713788 3.179628 2.349778 2.423645 4.495854 4.633313 4.525256 4.594116 4.160428 5.492202 1.386814 0.000000 2.455194 4.233642 4.291110 3.148647 3.242431 4.220162 2.266664 2.373203 3.031741 3.283289 2.979503 3.556732 4.249626 3.752856 5.142161 1.395208 2.289020 0.000000 2.988848 4.556628 4.659452 5.083964 4.869572 4.982990 4.354518 2.347864 3.152532 4.318469 4.346826 4.821819 5.655808 5.410729 6.616962 1.385610 2.282910 2.276197 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:.0414,1.4306,.0534;-1.1088,-.1873,2.1557;-.9197,-1.1309,2.2156;-1.4545,-1.8153,-1.2797;-1.0741,-2.2963,-.5367;-1.8489,-.1182,1.5117;-.7094,-1.3164,-1.632;.6464,.8744,.6742;-.0028,.4146,1.3333;-1.0356,2.1203,-.7647;-.8213,1.9602,-1.6909;-1.7902,1.5216,-.573;-2.7683,.1527,.0247;-2.3952,-.5916,-.5029;-3.7262,.0781,-.0321;1.6071,-.0589,-.0333;1.5548,-1.2914,.6002;1.2318,-.1754,-1.3721;2.8775,.4873,.054; 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0.000000 2.922113 0.000000 3.547913 0.966536 0.000000 3.919295 3.673982 3.408857 0.000000 4.412861 3.536020 3.036342 0.965909 0.000000 2.877622 0.982601 1.548290 3.197879 3.200163 0.000000 3.289756 3.496857 3.290400 0.972408 1.535225 3.200639 0.000000 1.023027 2.572154 3.064630 4.007016 4.309837 2.857891 3.287789 0.000000 1.623710 1.557957 2.087394 3.698150 3.830356 1.981141 3.148039 1.022078 0.000000 1.553668 3.745079 4.450920 4.136180 4.826728 3.302219 3.754602 2.567262 2.909259 0.000000 2.096566 4.496217 5.095022 4.144398 4.955856 4.025125 3.731559 3.076554 3.565191 0.966116 0.000000 1.977943 3.316495 3.970958 3.513626 4.178002 2.667105 3.336101 2.847380 2.865615 0.985089 1.555029 0.000000 3.150516 2.767968 3.179305 2.729610 3.150842 1.816099 3.006479 3.630478 3.148915 2.740581 3.214458 1.778802 0.000000 3.323948 2.961925 3.104467 1.762328 2.251533 2.127082 2.175933 3.686445 3.243737 3.125681 3.393795 2.247281 0.986314 0.000000 4.057266 3.490803 3.856814 3.264775 3.636954 2.508214 3.739575 4.578082 4.068001 3.432591 3.849602 2.452413 0.965054 1.566450 0.000000 2.138645 3.525425 3.648448 3.869923 4.147053 3.841022 2.950096 1.503959 2.134505 3.521166 3.669286 3.803534 4.473893 4.204232 5.434739 0.000000 3.243695 3.547916 3.388403 4.286597 4.250744 4.125867 3.444915 2.338260 2.511588 4.716112 4.979210 4.856669 5.157123 4.827239 6.096763 1.394584 0.000000 2.578046 3.878086 3.862979 2.815115 3.258826 3.900481 1.847254 2.388330 2.792760 3.496192 3.386946 3.576514 4.054166 3.532047 4.950262 1.417743 2.305794 0.000000 2.743374 4.759562 4.984498 5.037096 5.422284 5.064497 4.087737 2.347118 3.247918 3.956207 3.926982 4.516159 5.546988 5.344044 6.494903 1.394292 2.311781 2.295654 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:.1363,1.4071,.2465;-1.1471,-.4945,2.0564;-1.0558,-1.4532,1.9743;-1.5947,-1.7094,-1.3819;-1.629,-2.4942,-.8198;-1.8822,-.2532,1.4506;-.6834,-1.3816,-1.2942;.7089,.7518,.7843;.0425,.2004,1.3289;-.9441,2.2703,-.4617;-.7492,2.3478,-1.4047;-1.7161,1.6616,-.3986;-2.8071,.3126,-.0063;-2.5058,-.4349,-.5749;-3.7679,.3548,-.0876;1.6497,-.0749,-.0484;2.0848,-1.1384,.7419;.9694,-.563,-1.1925;2.7053,.7429,-.4499; 1.3606909 0.7496666 0.7070711 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= 1.79D-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 -3.96363076e+00 -7.95486579e-01 -3.34963384e-01 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 0.001583199 -0.003161384 -0.002159177 0.002122059 0.000893564 -0.000558741 0.001794333 -0.002350613 0.000019965 0.000464935 0.000587621 0.003007336 0.003058724 -0.002177014 -0.001171806 -0.000638025 0.001302376 0.001562607 -0.004590310 0.000330569 -0.004152123 0.000660586 0.001573734 0.001075766 -0.004047850 -0.001223647 -0.001411536 -0.000328727 0.002165148 -0.000354354 -0.002832319 -0.000170700 0.000761723 0.001646239 -0.000190268 0.001338194 -0.000091792 0.001505355 -0.001870003 -0.000262604 -0.001098218 0.000791885 0.000831559 0.001276718 0.002210900 0.002907263 0.007269100 0.000776523 0.007177665 -0.005803914 0.001374927 -0.005260544 -0.000144702 0.008120348 -0.004194391 -0.000583724 -0.009362435 0.009362435 0.002975609 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.108636994014 -707.108637369588 -0.000000375575 -707.108637368783 0.000000000806 -707.108637374564 -0.000000005781 -707.108637374671 -0.000000000107 -707.108637374651 0.000000000019 -707.108637375 6 7.048399262932e+02 -2.805340006918e+03 8.295540708977e+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) PT9601.400S Fri Apr 21 22:35:45 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 0.526688 -0.676453 0.316190 -0.564298 0.293971 0.403470 0.303135 -0.950674 0.539430 -0.689148 0.323199 0.408658 -0.764680 0.409193 0.368385 1.119524 -0.503809 -0.472952 -0.389830 -0.00000 -24.65509 -24.65045 -24.64885 -19.17055 -19.14007 -19.13826 -19.13456 -19.13421 -6.87192 -1.20964 -1.16599 -1.16424 -1.07112 -1.03257 -1.02729 -1.02152 -1.01059 -0.59733 -0.58091 -0.55538 -0.55099 -0.54203 -0.53645 -0.52799 -0.51194 -0.50104 -0.44163 -0.43385 -0.42697 -0.42181 -0.41659 -0.40366 -0.40208 -0.39280 -0.38932 -0.37693 -0.37525 -0.33916 -0.33751 -0.33442 -0.32991 -0.00595 0.02330 0.02668 0.03431 0.06322 0.07751 0.08398 0.10912 0.11871 0.12772 0.14074 0.14747 0.15308 0.16178 0.16972 0.17516 0.18273 0.18692 0.19510 0.20005 0.20996 0.21426 0.22676 0.23303 0.24186 0.24569 0.25383 0.25721 0.26268 0.27089 0.27406 0.27690 0.28301 0.29003 0.30036 0.30253 0.31022 0.32835 0.33596 0.34512 0.35141 0.36159 0.37393 0.40632 0.40949 0.44650 0.46039 0.46859 0.48383 0.49759 0.50029 0.51313 0.52338 0.54564 0.56362 0.56999 0.59659 0.60870 0.61987 0.63219 0.65295 0.66351 0.67772 0.77050 0.92549 0.93373 0.95271 0.95451 0.96551 0.99331 1.00252 1.01013 1.02098 1.03783 1.04411 1.06137 1.08183 1.09953 1.11547 1.13581 1.16782 1.24086 1.24533 1.26364 1.27758 1.29223 1.29771 1.30991 1.32962 1.34669 1.35202 1.36368 1.37003 1.38003 1.39184 1.40442 1.40929 1.42214 1.43619 1.44390 1.45021 1.46756 1.49301 1.52010 1.54128 1.55316 1.58191 1.60018 1.61933 1.63862 1.66788 1.67515 1.71166 1.72439 1.80693 1.81438 1.82506 1.96867 1.99029 2.00411 2.01965 2.02633 2.04230 2.06076 2.09363 2.21363 2.22214 2.26435 2.31261 2.33010 2.36525 2.37039 2.40079 2.46273 2.54961 2.59699 2.63190 2.65934 2.68158 2.71756 2.74879 2.80260 2.84074 2.86250 3.07331 3.09195 3.10526 3.11246 3.13572 3.15033 3.16883 3.18731 3.20488 3.29167 3.30404 3.30438 3.32692 3.34666 3.43390 3.61643 3.67221 3.69266 3.72171 3.76979 3.78207 3.79685 3.79762 3.80381 3.82444 3.83442 3.86549 3.87481 3.90495 3.91096 3.92114 3.93923 3.96105 3.97034 4.08245 4.23979 4.25109 4.37790 4.63557 4.64293 4.97390 4.98627 5.01511 5.04560 5.08790 5.34800 5.38506 5.40024 5.44831 5.52794 5.61814 5.63474 5.66062 5.66273 5.70912 6.29220 6.30525 6.32038 6.37442 6.38070 6.42843 6.44124 6.57839 6.63897 14.54960 49.86847 49.89071 49.91026 49.92516 49.96241 66.81945 66.82827 66.84185 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 0.530417 -0.666789 0.309007 -0.623297 0.300914 0.375780 0.314487 -0.856856 0.557450 -0.711600 0.325365 0.409896 -0.748941 0.405253 0.364037 1.001663 -0.445665 -0.435518 -0.405605 -0.00000 -4.15275661e+00 -7.79739435e-01 -1.38514571e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.5553 -1.9819 -0.3521 10.7455 -55.3712 -51.2181 -61.5580 3.6705 0.3172 -8.4660 0.6779 4.8310 -5.5089 3.6705 0.3172 -8.4660 -103.8027 -34.9130 -10.6697 -13.7571 -3.5702 0.3311 5.5640 11.1518 -2.5134 13.5173 -908.4770 -473.4936 -456.8318 -24.7613 6.9998 53.3448 -37.7876 5.9147 -45.2356 -268.5753 -274.6331 -131.2952 -5.4062 -12.0096 -14.9834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1086374 4.497E-9 1.865E-5 2.589238,-2.1364445,-0.4527935,-6.5852946,3.4333205,1.0927483 C01 [X(B1F3H10O5)] 1.6332418 0.9976221 3.769594 -0.000016443 0.000003521 0.000010585 -0.000008519 -0.000015866 -0.000026352 -0.000009387 -0.000014175 -0.000021661 0.000019667 0.000030952 0.000004766 0.000003251 0.000006520 0.000005150 0.000006457 -0.000006509 -0.000042541 -0.000000355 -0.000001989 0.000013243 -0.000021055 -0.000012918 -0.000015141 0.000016736 -0.000010715 0.000011269 0.000026103 -0.000006239 -0.000009386 0.000014669 0.000012109 0.000014162 -0.000008762 0.000025430 0.000005030 0.000038486 -0.000007794 -0.000005326 0.000016375 0.000001780 0.000001735 0.000032595 0.000011176 -0.000020811 0.000009344 -0.000011536 0.000012635 -0.000056673 -0.000001897 0.000016949 -0.000019238 0.000002058 0.000024611 -0.000043250 -0.000003910 0.000021082 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:-.4361,1.2623,-.6785;2.3056,.5696,.0576;2.5886,-.329,.2735;.0312,-1.1557,2.3703;.8344,-1.6917,2.3436;1.9497,.936,.897;-.3413,-1.2231,1.4747;.0844,.5832,-1.2393;.9981,.5088,-.7873;-1.0085,2.2915,.3348;-1.907,2.0472,.5926;-.4437,2.0922,1.1169;.8075,1.4562,2.2096;.5205,.5365,2.421;1.0545,1.8701,3.0457;-.6164,-.7349,-1.4217;.3295,-1.6531,-1.8769;-1.1556,-1.1631,-.1824;-1.6502,-.5526,-2.3393; Gaussian 16 GINC-CIBELES2-156 LAMSABHI Optimization 5H2O-BF3/ CONF4 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:-.4361,1.2623,-.6785;2.3056,.5696,.0576;2.5886,-.329,.2735;.0312,-1.1557,2.3703;.8344,-1.6917,2.3436;1.9497,.936,.897;-.3413,-1.2231,1.4747;.0844,.5832,-1.2393;.9981,.5088,-.7873;-1.0085,2.2915,.3348;-1.907,2.0472,.5926;-.4437,2.0922,1.1169;.8075,1.4562,2.2096;.5205,.5365,2.421;1.0545,1.8701,3.0457;-.6164,-.7349,-1.4217;.3295,-1.6531,-1.8769;-1.1556,-1.1631,-.1824;-1.6502,-.5526,-2.3393; Optimization 5H2O-BF3/ CONF4 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/CONF4/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 6 8 8 10 10 12 13 13 16 16 16 8 10 3 6 9 5 7 14 13 9 16 11 12 13 14 15 17 18 19 1.023 1.5537 0.9665 0.9826 1.558 0.9659 0.9724 1.7623 1.8161 1.0221 1.504 0.9661 0.9851 1.7788 0.9863 0.9651 1.3946 1.4177 1.3943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 2 1 1 9 1 1 11 10 6 6 6 12 12 14 8 8 8 17 17 18 2 2 2 4 4 4 6 8 8 8 10 10 10 12 13 13 13 13 13 13 16 16 16 16 16 16 6 9 9 7 14 14 13 9 16 16 11 12 12 13 12 14 15 14 15 15 17 18 19 18 19 19 105.1842 109.308 100.01 104.7527 107.6213 101.4999 162.1881 105.1123 114.2801 113.9824 110.4386 99.9323 105.6771 164.4481 95.7837 94.0568 126.0252 105.0869 123.9797 106.7809 107.4901 109.6245 108.101 110.1445 111.9777 109.4427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 2 4 8 2 4 1 9 14 1 9 14 10 8 13 10 8 13 4 4 1 4 4 1 -1 -1 -1 -2 -2 -2 174.3508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.1056 167.2709 171.7168 171.1269 186.1445 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 5 5 5 7 7 7 9 9 16 16 3 9 2 2 2 1 1 1 9 9 9 1 11 10 10 10 2 2 2 2 4 4 4 4 4 4 8 8 8 8 2 2 6 6 6 8 8 8 8 8 8 10 10 12 12 12 8 8 8 8 13 13 13 13 13 13 10 10 10 10 6 6 13 13 13 16 16 16 16 16 16 12 12 13 13 13 1 16 1 16 6 12 15 6 12 15 11 12 11 12 13 13 12 14 15 17 18 19 17 18 19 13 13 6 14 15 129.4547 5.6348 20.1588 -103.6611 44.0361 139.3721 -84.8515 -63.7603 31.5757 167.3521 -134.1691 -24.1977 -11.0778 98.8936 -97.7186 15.5977 -40.1532 65.4788 179.6495 -164.4164 -44.7001 74.5315 -43.5051 76.2112 -164.5572 8.0455 122.7136 18.9279 -76.8661 160.2943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00029 0.00086 0.00175 0.00241 0.00415 0.00502 0.00581 0.00851 0.00944 0.01096 0.01169 0.01216 0.01278 0.01371 0.01844 0.01859 0.01933 0.02199 0.02334 0.02450 0.02888 0.03087 0.03583 0.04601 0.05354 0.05649 0.06302 0.07001 0.07504 0.07724 0.09240 0.09944 0.13829 0.18128 0.18728 0.27300 0.29502 0.32224 0.34282 0.34451 0.39417 0.43437 0.45013 0.45689 0.48895 0.52269 0.52290 0.52417 0.52724 0.54659 Angle between quadratic step and forces= 70.92 degrees. 1 2 0.00048444 0.00000071 0.00000125 0.00000011 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 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 1.93324 2.93601 1.82649 1.85685 2.94411 1.82530 1.83759 3.33032 3.43193 1.93145 2.84207 1.82569 1.86155 3.36145 1.86386 1.82369 2.63538 2.67915 2.63483 1.83581 1.90779 1.74550 1.82828 1.87835 1.77151 2.83072 1.83456 1.99456 1.98937 1.92752 1.74415 1.84441 2.87016 1.67174 1.64160 2.19955 1.83411 2.16385 1.86368 1.87606 1.91331 1.88672 1.92238 1.95438 1.91014 3.04300 3.09108 2.91943 2.99702 2.98673 3.24883 2.25941 0.09835 0.35184 -1.80923 0.76857 2.43250 -1.48094 -1.11283 0.55110 2.92085 -2.34169 -0.42233 -0.19334 1.72602 -1.70551 0.27223 -0.70080 1.14282 3.13547 -2.86961 -0.78016 1.30082 -0.75931 1.33014 -2.87206 0.14042 2.14176 0.33035 -1.34157 2.79766 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00028 0.00000 -0.00001 -0.00101 -0.00001 0.00000 -0.00082 0.00008 0.00023 -0.00012 0.00000 -0.00006 0.00097 0.00004 -0.00001 -0.00009 0.00008 0.00010 -0.00005 -0.00019 -0.00025 0.00001 0.00049 0.00078 0.00011 0.00004 -0.00015 0.00019 0.00000 0.00047 -0.00002 -0.00126 0.00028 0.00020 0.00027 -0.00033 -0.00040 0.00002 0.00014 0.00006 -0.00003 -0.00003 -0.00002 -0.00011 0.00021 0.00013 0.00010 0.00030 0.00007 -0.00009 -0.00078 -0.00080 -0.00057 -0.00059 0.00099 0.00133 0.00055 0.00056 0.00090 0.00011 -0.00026 -0.00000 0.00005 0.00031 0.00262 0.00230 -0.00217 -0.00246 -0.00216 -0.00055 -0.00048 -0.00060 -0.00046 -0.00039 -0.00051 0.00080 0.00098 -0.00089 -0.00114 -0.00054 0.00005 -0.00028 0.00000 -0.00001 -0.00101 -0.00001 0.00000 -0.00082 0.00008 0.00023 -0.00012 0.00000 -0.00006 0.00097 0.00004 -0.00001 -0.00009 0.00008 0.00010 -0.00005 -0.00019 -0.00025 0.00001 0.00049 0.00078 0.00011 0.00004 -0.00015 0.00019 0.00000 0.00047 -0.00002 -0.00126 0.00028 0.00020 0.00027 -0.00033 -0.00040 0.00002 0.00014 0.00006 -0.00003 -0.00003 -0.00002 -0.00011 0.00021 0.00013 0.00010 0.00030 0.00007 -0.00009 -0.00078 -0.00080 -0.00057 -0.00059 0.00099 0.00133 0.00055 0.00056 0.00090 0.00011 -0.00026 -0.00000 0.00005 0.00031 0.00262 0.00230 -0.00217 -0.00246 -0.00216 -0.00055 -0.00048 -0.00060 -0.00046 -0.00039 -0.00051 0.00080 0.00098 -0.00089 -0.00114 -0.00054 1.93330 2.93573 1.82649 1.85684 2.94311 1.82529 1.83759 3.32949 3.43201 1.93168 2.84195 1.82570 1.86149 3.36242 1.86391 1.82368 2.63529 2.67922 2.63493 1.83576 1.90759 1.74525 1.82829 1.87884 1.77229 2.83082 1.83460 1.99441 1.98956 1.92752 1.74462 1.84439 2.86890 1.67202 1.64180 2.19982 1.83378 2.16345 1.86370 1.87619 1.91337 1.88669 1.92235 1.95436 1.91003 3.04321 3.09120 2.91953 2.99733 2.98680 3.24875 2.25863 0.09755 0.35127 -1.80982 0.76956 2.43383 -1.48039 -1.11227 0.55200 2.92096 -2.34195 -0.42233 -0.19329 1.72632 -1.70290 0.27453 -0.70298 1.14036 3.13332 -2.87016 -0.78065 1.30022 -0.75977 1.32974 -2.87257 0.14122 2.14273 0.32946 -1.34271 2.79712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.001397 0.000485 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.542160e-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 6 8 8 10 10 12 13 13 16 16 16 8 10 3 6 9 5 7 14 13 9 16 11 12 13 14 15 17 18 19 1.023 1.5537 0.9665 0.9826 1.558 0.9659 0.9724 1.7623 1.8161 1.0221 1.504 0.9661 0.9851 1.7788 0.9863 0.9651 1.3946 1.4177 1.3943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 2 1 1 9 1 1 11 10 6 6 6 12 12 14 8 8 8 17 17 18 2 2 2 4 4 4 6 8 8 8 10 10 10 12 13 13 13 13 13 13 16 16 16 16 16 16 6 9 9 7 14 14 13 9 16 16 11 12 12 13 12 14 15 14 15 15 17 18 19 18 19 19 105.1842 109.308 100.01 104.7527 107.6213 101.4999 162.1881 105.1123 114.2801 113.9824 110.4386 99.9323 105.6771 164.4481 95.7837 94.0568 126.0252 105.0869 123.9797 106.7809 107.4901 109.6245 108.101 110.1445 111.9777 109.4427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 2 4 8 2 1 9 14 1 9 10 8 13 10 8 4 4 1 4 4 -1 -1 -1 -2 -2 174.3508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.1056 167.2709 171.7168 171.1269 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 5 5 5 7 7 7 9 9 16 16 3 9 2 2 2 1 1 1 9 9 9 1 11 10 10 2 2 2 2 4 4 4 4 4 4 8 8 8 8 2 2 6 6 6 8 8 8 8 8 8 10 10 12 12 8 8 8 8 13 13 13 13 13 13 10 10 10 10 6 6 13 13 13 16 16 16 16 16 16 12 12 13 13 1 16 1 16 6 12 15 6 12 15 11 12 11 12 13 13 12 14 15 17 18 19 17 18 19 13 13 6 14 129.4547 5.6348 20.1588 -103.6611 44.0361 139.3721 -84.8515 -63.7603 31.5757 167.3521 -134.1691 -24.1977 -11.0778 98.8936 -97.7186 15.5977 -40.1532 65.4788 179.6495 -164.4164 -44.7001 74.5315 -43.5051 76.2112 -164.5572 8.0455 122.7136 18.9279 -76.8661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.8465767329 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) -0.0190028140 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.922113 0.000000 3.547913 0.966536 0.000000 3.919295 3.673982 3.408857 0.000000 4.412861 3.536020 3.036342 0.965909 0.000000 2.877622 0.982601 1.548290 3.197879 3.200163 0.000000 3.289756 3.496857 3.290400 0.972408 1.535225 3.200639 0.000000 1.023027 2.572154 3.064630 4.007016 4.309837 2.857891 3.287789 0.000000 1.623710 1.557957 2.087394 3.698150 3.830356 1.981141 3.148039 1.022078 0.000000 1.553668 3.745079 4.450920 4.136180 4.826728 3.302219 3.754602 2.567262 2.909259 0.000000 2.096566 4.496217 5.095022 4.144398 4.955856 4.025125 3.731559 3.076554 3.565191 0.966116 0.000000 1.977943 3.316495 3.970958 3.513626 4.178002 2.667105 3.336101 2.847380 2.865615 0.985089 1.555029 0.000000 3.150516 2.767968 3.179305 2.729610 3.150842 1.816099 3.006479 3.630478 3.148915 2.740581 3.214458 1.778802 0.000000 3.323948 2.961925 3.104467 1.762328 2.251533 2.127082 2.175933 3.686445 3.243737 3.125681 3.393795 2.247281 0.986314 0.000000 4.057266 3.490803 3.856814 3.264775 3.636954 2.508214 3.739575 4.578082 4.068001 3.432591 3.849602 2.452413 0.965054 1.566450 0.000000 2.138645 3.525425 3.648448 3.869923 4.147053 3.841022 2.950096 1.503959 2.134505 3.521166 3.669286 3.803534 4.473893 4.204232 5.434739 0.000000 3.243695 3.547916 3.388403 4.286597 4.250744 4.125867 3.444915 2.338260 2.511588 4.716112 4.979210 4.856669 5.157123 4.827239 6.096763 1.394584 0.000000 2.578046 3.878086 3.862979 2.815115 3.258826 3.900481 1.847254 2.388330 2.792760 3.496192 3.386946 3.576514 4.054166 3.532047 4.950262 1.417743 2.305794 0.000000 2.743374 4.759562 4.984498 5.037096 5.422284 5.064497 4.087737 2.347118 3.247918 3.956207 3.926982 4.516159 5.546988 5.344044 6.494903 1.394292 2.311781 2.295654 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:.1363,1.4071,.2465;-1.1471,-.4945,2.0564;-1.0558,-1.4532,1.9743;-1.5947,-1.7094,-1.3819;-1.629,-2.4942,-.8198;-1.8822,-.2532,1.4506;-.6834,-1.3816,-1.2942;.7089,.7518,.7843;.0425,.2004,1.3289;-.9441,2.2703,-.4617;-.7492,2.3478,-1.4047;-1.7161,1.6616,-.3986;-2.8071,.3126,-.0063;-2.5058,-.4349,-.5749;-3.7679,.3548,-.0876;1.6497,-.0749,-.0484;2.0848,-1.1384,.7419;.9694,-.563,-1.1925;2.7053,.7429,-.4499; 1.3606909 0.7496666 0.7070711 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= 1.79D-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 -707.108637374681 -707.108637375 1 7.048399199905e+02 -2.805339997490e+03 8.295540677727e+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= 2.62D+01 1.23D+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= 1.49D+00 1.87D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 3.92D-02 2.48D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.02D-04 1.15D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.95D-07 4.50D-05. 37 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 3.49D-10 1.64D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 3.42D-13 5.55D-08. 2 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 3.40D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 327 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.138 0.156 70.902 -0.313 -3.702 67.779 69.098 0.601 67.423 -0.042 -3.837 64.278 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2520S Fri Apr 21 22:41:02 2023 -24.65509 -24.65045 -24.64885 -19.17055 -19.14007 -19.13826 -19.13456 -19.13421 -6.87192 -1.20964 -1.16599 -1.16424 -1.07112 -1.03257 -1.02729 -1.02152 -1.01059 -0.59733 -0.58091 -0.55538 -0.55099 -0.54203 -0.53645 -0.52799 -0.51194 -0.50104 -0.44163 -0.43385 -0.42697 -0.42181 -0.41659 -0.40366 -0.40208 -0.39280 -0.38932 -0.37693 -0.37525 -0.33916 -0.33751 -0.33442 -0.32991 -0.00595 0.02330 0.02668 0.03431 0.06322 0.07751 0.08398 0.10912 0.11871 0.12772 0.14074 0.14747 0.15308 0.16178 0.16972 0.17516 0.18273 0.18692 0.19510 0.20005 0.20996 0.21426 0.22676 0.23303 0.24186 0.24569 0.25383 0.25721 0.26268 0.27089 0.27406 0.27690 0.28301 0.29003 0.30036 0.30253 0.31022 0.32835 0.33596 0.34512 0.35141 0.36159 0.37393 0.40632 0.40949 0.44650 0.46039 0.46859 0.48383 0.49759 0.50029 0.51313 0.52338 0.54564 0.56362 0.56999 0.59659 0.60870 0.61987 0.63219 0.65295 0.66351 0.67772 0.77050 0.92549 0.93373 0.95271 0.95451 0.96551 0.99331 1.00252 1.01013 1.02098 1.03784 1.04411 1.06137 1.08183 1.09953 1.11547 1.13581 1.16782 1.24086 1.24533 1.26364 1.27758 1.29223 1.29771 1.30991 1.32962 1.34669 1.35202 1.36368 1.37003 1.38003 1.39184 1.40442 1.40929 1.42214 1.43619 1.44390 1.45021 1.46756 1.49301 1.52010 1.54128 1.55316 1.58191 1.60018 1.61933 1.63862 1.66788 1.67515 1.71166 1.72439 1.80693 1.81438 1.82506 1.96867 1.99029 2.00411 2.01965 2.02633 2.04230 2.06076 2.09363 2.21363 2.22214 2.26435 2.31261 2.33010 2.36525 2.37039 2.40079 2.46273 2.54961 2.59699 2.63190 2.65934 2.68158 2.71756 2.74879 2.80260 2.84074 2.86250 3.07331 3.09195 3.10526 3.11246 3.13572 3.15033 3.16883 3.18731 3.20488 3.29167 3.30404 3.30438 3.32692 3.34666 3.43390 3.61643 3.67221 3.69266 3.72171 3.76979 3.78207 3.79685 3.79762 3.80381 3.82444 3.83442 3.86549 3.87481 3.90495 3.91096 3.92114 3.93923 3.96105 3.97034 4.08245 4.23979 4.25109 4.37790 4.63557 4.64293 4.97390 4.98627 5.01511 5.04560 5.08790 5.34800 5.38506 5.40024 5.44831 5.52794 5.61814 5.63474 5.66062 5.66273 5.70912 6.29220 6.30525 6.32038 6.37442 6.38070 6.42843 6.44124 6.57839 6.63897 14.54960 49.86847 49.89071 49.91026 49.92516 49.96241 66.81945 66.82827 66.84185 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 0.530417 -0.666789 0.309007 -0.623297 0.300914 0.375780 0.314487 -0.856856 0.557450 -0.711599 0.325365 0.409896 -0.748941 0.405253 0.364037 1.001664 -0.445665 -0.435518 -0.405605 -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 0.017998 -0.007896 0.231011 0.023662 0.020349 1.001664 -0.445665 -0.435518 -0.405605 -0.00000 -4.15275651e+00 -7.79739395e-01 -1.38514595e-01 7.31377145e+01 1.55912336e-01 7.09020745e+01 -3.12775636e-01 -3.70221612e+00 6.77787452e+01 -19.1934 -0.0013 -0.0011 -0.0009 17.4983 18.6386 23.3132 44.7957 60.5004 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 22.5413 43.7310 60.2584 72.6004 77.7087 104.0057 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0.109913e+01 0.041048 0.094517 24 0.108849e+01 0.036826 0.084796 25 0.108753e+01 0.036442 0.083910 26 0.106867e+01 0.028843 0.066413 0.100000e+01 0.000000 0.000000 0.781045e+08 7.892676 18.173558 0.102193e+07 6.009423 13.837207 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.5553 -1.9819 -0.3521 10.7455 -55.3712 -51.2181 -61.5580 3.6705 0.3172 -8.4660 0.6779 4.8310 -5.5089 3.6705 0.3172 -8.4660 -103.8027 -34.9130 -10.6697 -13.7571 -3.5702 0.3311 5.5640 11.1518 -2.5134 13.5173 -908.4771 -473.4936 -456.8318 -24.7613 6.9998 53.3448 -37.7876 5.9147 -45.2356 -268.5753 -274.6331 -131.2952 -5.4062 -12.0096 -14.9834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1086374 1.464E-9 1.865E-5 0.1359643 0.151751 -706.9568864 -706.9559422 -707.0159334 2.589237,-2.1364444,-0.4527926,-6.5852949,3.4333206,1.0927484 C01 [X(B1F3H10O5)] 1.6332417 0.9976221 3.7695939 0.584278 -0.4155117 -0.3389544 -0.3756488 0.9611926 0.4629996 -0.3148242 0.4803645 0.8335255 -1.2287741 0.0132678 -0.1145277 0.0337914 -0.7189274 -0.1718014 -0.1140795 -0.1747701 -0.9707676 0.4390361 -0.0014099 0.0028698 0.0072914 0.3566706 0.0243897 -0.021325 0.0665044 0.3485939 -0.7806129 -0.1486232 -0.0902074 -0.1646413 -1.0403306 0.0991812 -0.0998844 0.0789689 -0.8074952 0.3632852 0.0411595 0.0094819 0.0599953 0.3837602 -0.0379448 0.0461143 -0.0670335 0.3722693 0.5556146 -0.0785643 -0.2295686 -0.0901077 0.4658205 0.2146279 -0.2328228 0.1804503 0.7031912 0.4531779 0.0278042 0.1746695 0.0204462 0.3889581 -0.0580154 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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:-.4361,1.2623,-.6785;2.3056,.5696,.0576;2.5886,-.329,.2735;.0312,-1.1557,2.3703;.8344,-1.6917,2.3436;1.9497,.936,.897;-.3413,-1.2231,1.4747;.0844,.5832,-1.2393;.9981,.5088,-.7873;-1.0085,2.2915,.3348;-1.907,2.0472,.5926;-.4437,2.0922,1.1169;.8075,1.4562,2.2096;.5205,.5365,2.421;1.0545,1.8701,3.0457;-.6164,-.7349,-1.4217;.3295,-1.6531,-1.8769;-1.1556,-1.1631,-.1824;-1.6502,-.5526,-2.3393; 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:-.4361,1.2623,-.6785;2.3056,.5696,.0576;2.5886,-.329,.2735;.0312,-1.1557,2.3703;.8344,-1.6917,2.3436;1.9497,.936,.897;-.3413,-1.2231,1.4747;.0844,.5832,-1.2393;.9981,.5088,-.7873;-1.0085,2.2915,.3348;-1.907,2.0472,.5926;-.4437,2.0922,1.1169;.8075,1.4562,2.2096;.5205,.5365,2.421;1.0545,1.8701,3.0457;-.6164,-.7349,-1.4217;.3295,-1.6531,-1.8769;-1.1556,-1.1631,-.1824;-1.6502,-.5526,-2.3393; 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/ CONF4 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 41 563.8465767329 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) -0.0190028140 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.922113 0.000000 3.547913 0.966536 0.000000 3.919295 3.673982 3.408857 0.000000 4.412861 3.536020 3.036342 0.965909 0.000000 2.877622 0.982601 1.548290 3.197879 3.200163 0.000000 3.289756 3.496857 3.290400 0.972408 1.535225 3.200639 0.000000 1.023027 2.572154 3.064630 4.007016 4.309837 2.857891 3.287789 0.000000 1.623710 1.557957 2.087394 3.698150 3.830356 1.981141 3.148039 1.022078 0.000000 1.553668 3.745079 4.450920 4.136180 4.826728 3.302219 3.754602 2.567262 2.909259 0.000000 2.096566 4.496217 5.095022 4.144398 4.955856 4.025125 3.731559 3.076554 3.565191 0.966116 0.000000 1.977943 3.316495 3.970958 3.513626 4.178002 2.667105 3.336101 2.847380 2.865615 0.985089 1.555029 0.000000 3.150516 2.767968 3.179305 2.729610 3.150842 1.816099 3.006479 3.630478 3.148915 2.740581 3.214458 1.778802 0.000000 3.323948 2.961925 3.104467 1.762328 2.251533 2.127082 2.175933 3.686445 3.243737 3.125681 3.393795 2.247281 0.986314 0.000000 4.057266 3.490803 3.856814 3.264775 3.636954 2.508214 3.739575 4.578082 4.068001 3.432591 3.849602 2.452413 0.965054 1.566450 0.000000 2.138645 3.525425 3.648448 3.869923 4.147053 3.841022 2.950096 1.503959 2.134505 3.521166 3.669286 3.803534 4.473893 4.204232 5.434739 0.000000 3.243695 3.547916 3.388403 4.286597 4.250744 4.125867 3.444915 2.338260 2.511588 4.716112 4.979210 4.856669 5.157123 4.827239 6.096763 1.394584 0.000000 2.578046 3.878086 3.862979 2.815115 3.258826 3.900481 1.847254 2.388330 2.792760 3.496192 3.386946 3.576514 4.054166 3.532047 4.950262 1.417743 2.305794 0.000000 2.743374 4.759562 4.984498 5.037096 5.422284 5.064497 4.087737 2.347118 3.247918 3.956207 3.926982 4.516159 5.546988 5.344044 6.494903 1.394292 2.311781 2.295654 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:.1363,1.4071,.2465;-1.1471,-.4945,2.0564;-1.0558,-1.4532,1.9743;-1.5947,-1.7094,-1.3819;-1.629,-2.4942,-.8198;-1.8822,-.2532,1.4506;-.6834,-1.3816,-1.2942;.7089,.7518,.7843;.0425,.2004,1.3289;-.9441,2.2703,-.4617;-.7492,2.3478,-1.4047;-1.7161,1.6616,-.3986;-2.8071,.3126,-.0063;-2.5058,-.4349,-.5749;-3.7679,.3548,-.0876;1.6497,-.0749,-.0484;2.0848,-1.1384,.7419;.9694,-.563,-1.1925;2.7053,.7429,-.4499; 1.3606909 0.7496666 0.7070711 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= 1.79D-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 -707.108637374680 -707.108637375 1 7.048399282886e+02 -2.805339998918e+03 8.295540609024e+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. PT55.100S Fri Apr 21 22:41:09 2023 -24.65509 -24.65045 -24.64885 -19.17055 -19.14007 -19.13826 -19.13456 -19.13421 -6.87192 -1.20964 -1.16599 -1.16424 -1.07112 -1.03257 -1.02729 -1.02152 -1.01059 -0.59733 -0.58091 -0.55538 -0.55099 -0.54203 -0.53645 -0.52799 -0.51194 -0.50104 -0.44163 -0.43385 -0.42697 -0.42181 -0.41659 -0.40366 -0.40208 -0.39280 -0.38932 -0.37693 -0.37525 -0.33916 -0.33751 -0.33442 -0.32991 -0.00595 0.02330 0.02668 0.03431 0.06322 0.07751 0.08398 0.10912 0.11871 0.12772 0.14074 0.14747 0.15308 0.16178 0.16972 0.17516 0.18273 0.18692 0.19510 0.20005 0.20996 0.21426 0.22676 0.23303 0.24186 0.24569 0.25383 0.25721 0.26268 0.27089 0.27406 0.27690 0.28301 0.29003 0.30036 0.30253 0.31022 0.32835 0.33596 0.34512 0.35141 0.36159 0.37393 0.40632 0.40949 0.44650 0.46039 0.46859 0.48383 0.49759 0.50029 0.51313 0.52338 0.54564 0.56362 0.56999 0.59659 0.60870 0.61987 0.63219 0.65295 0.66351 0.67772 0.77050 0.92549 0.93373 0.95271 0.95451 0.96551 0.99331 1.00252 1.01013 1.02098 1.03783 1.04411 1.06137 1.08183 1.09953 1.11547 1.13581 1.16782 1.24086 1.24533 1.26364 1.27758 1.29223 1.29771 1.30991 1.32962 1.34669 1.35202 1.36368 1.37003 1.38003 1.39184 1.40442 1.40929 1.42214 1.43619 1.44390 1.45021 1.46756 1.49301 1.52010 1.54128 1.55316 1.58191 1.60018 1.61933 1.63862 1.66788 1.67515 1.71166 1.72439 1.80693 1.81438 1.82506 1.96867 1.99029 2.00411 2.01965 2.02633 2.04230 2.06076 2.09363 2.21363 2.22214 2.26435 2.31261 2.33010 2.36525 2.37039 2.40079 2.46273 2.54961 2.59699 2.63190 2.65934 2.68158 2.71756 2.74879 2.80260 2.84074 2.86250 3.07331 3.09195 3.10526 3.11246 3.13572 3.15033 3.16883 3.18731 3.20488 3.29167 3.30404 3.30438 3.32692 3.34666 3.43390 3.61643 3.67221 3.69266 3.72171 3.76979 3.78207 3.79685 3.79762 3.80381 3.82444 3.83442 3.86549 3.87481 3.90495 3.91096 3.92114 3.93923 3.96105 3.97034 4.08245 4.23978 4.25109 4.37790 4.63557 4.64293 4.97390 4.98627 5.01511 5.04560 5.08790 5.34800 5.38506 5.40024 5.44831 5.52794 5.61814 5.63474 5.66062 5.66273 5.70912 6.29220 6.30525 6.32038 6.37442 6.38070 6.42843 6.44124 6.57839 6.63897 14.54960 49.86847 49.89071 49.91026 49.92516 49.96241 66.81945 66.82827 66.84185 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 0.530417 -0.666788 0.309007 -0.623297 0.300914 0.375780 0.314487 -0.856857 0.557450 -0.711600 0.325365 0.409896 -0.748942 0.405253 0.364037 1.001664 -0.445665 -0.435518 -0.405605 0.00000 -10.5553 -1.9819 -0.3521 10.7455 -55.3712 -51.2181 -61.5580 3.6705 0.3172 -8.4660 0.6779 4.8310 -5.5089 3.6705 0.3172 -8.4660 -103.8028 -34.9130 -10.6697 -13.7571 -3.5702 0.3311 5.5640 11.1518 -2.5134 13.5173 -908.4769 -473.4935 -456.8318 -24.7613 6.9999 53.3448 -37.7876 5.9147 -45.2356 -268.5753 -274.6331 -131.2952 -5.4062 -12.0095 -14.9834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-156 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1086374 RMSD=1.933e-09 Dipole=1.6332419,0.9976221,3.769594 Quadrupole=2.5892385,-2.1364444,-0.4527941,-6.5852944,3.4333207,1.0927482 PG=C01 [X(B1F3H10O5)] 0 -0.4360794702 1.2622840156 -0.6785347278 0 2.3056271023 0.5695600128 0.0576192994 0 2.5886440765 -0.3290347633 0.2735354967 0 0.0312467459 -1.1557452606 2.3703363486 0 0.8344010248 -1.6916641144 2.3436189525 0 1.9496935852 0.9359694842 0.8970005553 0 -0.3413104587 -1.223127704 1.474658805 0 0.0844172452 0.5831667281 -1.2393079331 0 0.9981011357 0.5088068576 -0.7873162833 0 -1.0085386836 2.2915007036 0.3348196491 0 -1.9070045348 2.0472163815 0.5926266306 0 -0.4437025869 2.0921523302 1.1168809697 0 0.8075331832 1.4562137708 2.2096432869 0 0.5205314682 0.5365430502 2.4209527514 0 1.0544553057 1.8700799343 3.0457497087 0 -0.616428095 -0.7349493623 -1.4217280948 0 0.3294578976 -1.6531145699 -1.8768516306 0 -1.1555646163 -1.1630986646 -0.1823670446 0 -1.6502364604 -0.5525516267 -2.3393461494 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:-.4361,1.2623,-.6785;2.3056,.5696,.0576;2.5886,-.329,.2735;.0312,-1.1557,2.3703;.8344,-1.6917,2.3436;1.9497,.936,.897;-.3413,-1.2231,1.4747;.0844,.5832,-1.2393;.9981,.5088,-.7873;-1.0085,2.2915,.3348;-1.907,2.0472,.5926;-.4437,2.0922,1.1169;.8075,1.4562,2.2096;.5205,.5365,2.421;1.0545,1.8701,3.0457;-.6164,-.7349,-1.4217;.3295,-1.6531,-1.8769;-1.1556,-1.1631,-.1824;-1.6502,-.5526,-2.3393; 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/ CONF4 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 41 563.8465767329 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) -0.0190028140 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.922113 0.000000 3.547913 0.966536 0.000000 3.919295 3.673982 3.408857 0.000000 4.412861 3.536020 3.036342 0.965909 0.000000 2.877622 0.982601 1.548290 3.197879 3.200163 0.000000 3.289756 3.496857 3.290400 0.972408 1.535225 3.200639 0.000000 1.023027 2.572154 3.064630 4.007016 4.309837 2.857891 3.287789 0.000000 1.623710 1.557957 2.087394 3.698150 3.830356 1.981141 3.148039 1.022078 0.000000 1.553668 3.745079 4.450920 4.136180 4.826728 3.302219 3.754602 2.567262 2.909259 0.000000 2.096566 4.496217 5.095022 4.144398 4.955856 4.025125 3.731559 3.076554 3.565191 0.966116 0.000000 1.977943 3.316495 3.970958 3.513626 4.178002 2.667105 3.336101 2.847380 2.865615 0.985089 1.555029 0.000000 3.150516 2.767968 3.179305 2.729610 3.150842 1.816099 3.006479 3.630478 3.148915 2.740581 3.214458 1.778802 0.000000 3.323948 2.961925 3.104467 1.762328 2.251533 2.127082 2.175933 3.686445 3.243737 3.125681 3.393795 2.247281 0.986314 0.000000 4.057266 3.490803 3.856814 3.264775 3.636954 2.508214 3.739575 4.578082 4.068001 3.432591 3.849602 2.452413 0.965054 1.566450 0.000000 2.138645 3.525425 3.648448 3.869923 4.147053 3.841022 2.950096 1.503959 2.134505 3.521166 3.669286 3.803534 4.473893 4.204232 5.434739 0.000000 3.243695 3.547916 3.388403 4.286597 4.250744 4.125867 3.444915 2.338260 2.511588 4.716112 4.979210 4.856669 5.157123 4.827239 6.096763 1.394584 0.000000 2.578046 3.878086 3.862979 2.815115 3.258826 3.900481 1.847254 2.388330 2.792760 3.496192 3.386946 3.576514 4.054166 3.532047 4.950262 1.417743 2.305794 0.000000 2.743374 4.759562 4.984498 5.037096 5.422284 5.064497 4.087737 2.347118 3.247918 3.956207 3.926982 4.516159 5.546988 5.344044 6.494903 1.394292 2.311781 2.295654 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:.1363,1.4071,.2465;-1.1471,-.4945,2.0564;-1.0558,-1.4532,1.9743;-1.5947,-1.7094,-1.3819;-1.629,-2.4942,-.8198;-1.8822,-.2532,1.4506;-.6834,-1.3816,-1.2942;.7089,.7518,.7843;.0425,.2004,1.3289;-.9441,2.2703,-.4617;-.7492,2.3478,-1.4047;-1.7161,1.6616,-.3986;-2.8071,.3126,-.0063;-2.5058,-.4349,-.5749;-3.7679,.3548,-.0876;1.6497,-.0749,-.0484;2.0848,-1.1384,.7419;.9694,-.563,-1.1925;2.7053,.7429,-.4499; 1.3606909 0.7496666 0.7070711 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= 1.79D-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 -707.108637374680 -707.108637375 1 7.048399282886e+02 -2.805339998918e+03 8.295540609024e+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 7.8715 157.51 0.0663 0.000 41 42 0.67438 41 43 -0.12857 -706.819365861 2 Singlet-A 8.0431 154.15 0.0725 0.000 40 42 0.67078 40 43 -0.11400 3 Singlet-A 8.1315 152.47 0.0364 0.000 38 42 0.57978 38 43 -0.10652 39 42 -0.34405 4 Singlet-A 8.1535 152.06 0.0438 0.000 38 42 0.35251 39 42 0.58051 39 44 0.13705 5 Singlet-A 8.9262 138.90 0.0056 0.000 40 43 0.11822 41 42 0.12752 41 43 0.60721 41 44 0.25458 6 Singlet-A 9.0127 137.57 0.0254 0.000 37 42 -0.19777 39 42 -0.16354 39 43 0.41713 39 44 0.44330 40 43 -0.12195 41 44 0.11922 7 Singlet-A 9.0424 137.11 0.0192 0.000 40 43 0.14584 40 44 -0.10833 40 46 -0.12138 41 43 -0.23427 41 44 0.57525 41 46 0.16239 8 Singlet-A 9.0717 136.67 0.0170 0.000 37 42 0.25081 38 43 0.29418 38 44 0.11397 39 43 0.24147 39 44 0.10050 40 43 0.45465 41 44 -0.10795 9 Singlet-A 9.1165 136.00 0.0059 0.000 37 42 -0.25387 38 42 -0.10301 38 43 -0.37153 38 44 -0.15128 40 43 0.42416 41 44 -0.15847 41 45 0.13200 10 Singlet-A 9.1503 135.50 0.0140 0.000 37 42 -0.10140 40 44 0.62610 40 46 0.16659 41 43 -0.14214 41 44 0.12756 11 Singlet-A 9.2014 134.75 0.0044 0.000 37 42 0.33649 38 43 -0.32083 38 44 -0.22142 39 43 0.34753 39 44 -0.26547 12 Singlet-A 9.2160 134.53 0.0029 0.000 36 42 -0.40113 39 43 0.15001 39 44 -0.10815 41 45 0.49333 13 Singlet-A 9.2472 134.08 0.0013 0.000 36 42 0.51935 37 42 -0.15414 38 43 0.12519 39 43 0.15015 39 44 -0.20406 41 45 0.30848 14 Singlet-A 9.2605 133.89 0.0140 0.000 36 42 0.19517 37 42 0.40034 38 44 -0.14633 39 43 -0.25794 39 44 0.33132 41 45 0.27000 15 Singlet-A 9.2834 133.55 0.0173 0.000 37 42 0.11996 38 43 -0.31319 38 44 0.57323 38 45 -0.12869 40 45 -0.10786 16 Singlet-A 9.3858 132.10 0.0072 0.000 38 44 0.15925 38 45 0.17498 40 45 0.63075 17 Singlet-A 9.4394 131.35 0.0120 0.000 38 45 0.36699 39 45 0.56210 40 45 -0.16956 18 Singlet-A 9.4497 131.20 0.0104 0.000 38 45 0.53774 39 45 -0.40846 40 45 -0.10196 19 Singlet-A 9.5490 129.84 0.0067 0.000 35 42 0.66218 20 Singlet-A 9.6848 128.02 0.0071 0.000 34 42 0.64637 40 46 -0.13053 41 46 0.12976 PT2238.100S Fri Apr 21 22:45:50 2023 -24.65509 -24.65045 -24.64885 -19.17055 -19.14007 -19.13826 -19.13456 -19.13421 -6.87192 -1.20964 -1.16599 -1.16424 -1.07112 -1.03257 -1.02729 -1.02152 -1.01059 -0.59733 -0.58091 -0.55538 -0.55099 -0.54203 -0.53645 -0.52799 -0.51194 -0.50104 -0.44163 -0.43385 -0.42697 -0.42181 -0.41659 -0.40366 -0.40208 -0.39280 -0.38932 -0.37693 -0.37525 -0.33916 -0.33751 -0.33442 -0.32991 -0.00595 0.02330 0.02668 0.03431 0.06322 0.07751 0.08398 0.10912 0.11871 0.12772 0.14074 0.14747 0.15308 0.16178 0.16972 0.17516 0.18273 0.18692 0.19510 0.20005 0.20996 0.21426 0.22676 0.23303 0.24186 0.24569 0.25383 0.25721 0.26268 0.27089 0.27406 0.27690 0.28301 0.29003 0.30036 0.30253 0.31022 0.32835 0.33596 0.34512 0.35141 0.36159 0.37393 0.40632 0.40949 0.44650 0.46039 0.46859 0.48383 0.49759 0.50029 0.51313 0.52338 0.54564 0.56362 0.56999 0.59659 0.60870 0.61987 0.63219 0.65295 0.66351 0.67772 0.77050 0.92549 0.93373 0.95271 0.95451 0.96551 0.99331 1.00252 1.01013 1.02098 1.03783 1.04411 1.06137 1.08183 1.09953 1.11547 1.13581 1.16782 1.24086 1.24533 1.26364 1.27758 1.29223 1.29771 1.30991 1.32962 1.34669 1.35202 1.36368 1.37003 1.38003 1.39184 1.40442 1.40929 1.42214 1.43619 1.44390 1.45021 1.46756 1.49301 1.52010 1.54128 1.55316 1.58191 1.60018 1.61933 1.63862 1.66788 1.67515 1.71166 1.72439 1.80693 1.81438 1.82506 1.96867 1.99029 2.00411 2.01965 2.02633 2.04230 2.06076 2.09363 2.21363 2.22214 2.26435 2.31261 2.33010 2.36525 2.37039 2.40079 2.46273 2.54961 2.59699 2.63190 2.65934 2.68158 2.71756 2.74879 2.80260 2.84074 2.86250 3.07331 3.09195 3.10526 3.11246 3.13572 3.15033 3.16883 3.18731 3.20488 3.29167 3.30404 3.30438 3.32692 3.34666 3.43390 3.61643 3.67221 3.69266 3.72171 3.76979 3.78207 3.79685 3.79762 3.80381 3.82444 3.83442 3.86549 3.87481 3.90495 3.91096 3.92114 3.93923 3.96105 3.97034 4.08245 4.23978 4.25109 4.37790 4.63557 4.64293 4.97390 4.98627 5.01511 5.04560 5.08790 5.34800 5.38506 5.40024 5.44831 5.52794 5.61814 5.63474 5.66062 5.66273 5.70912 6.29220 6.30525 6.32038 6.37442 6.38070 6.42843 6.44124 6.57839 6.63897 14.54960 49.86847 49.89071 49.91026 49.92516 49.96241 66.81945 66.82827 66.84185 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 0.530417 -0.666788 0.309007 -0.623297 0.300914 0.375780 0.314487 -0.856857 0.557450 -0.711600 0.325365 0.409896 -0.748942 0.405253 0.364037 1.001664 -0.445665 -0.435518 -0.405605 -0.00000 -10.5553 -1.9819 -0.3521 10.7455 -55.3712 -51.2181 -61.5580 3.6705 0.3172 -8.4660 0.6779 4.8310 -5.5089 3.6705 0.3172 -8.4660 -103.8028 -34.9130 -10.6697 -13.7571 -3.5702 0.3311 5.5640 11.1518 -2.5134 13.5173 -908.4769 -473.4935 -456.8318 -24.7613 6.9999 53.3448 -37.7876 5.9147 -45.2356 -268.5753 -274.6331 -131.2952 -5.4062 -12.0095 -14.9834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-156 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1086374 RMSD=1.933e-09 PG=C01 [X(B1F3H10O5)] 0 -0.4360794702 1.2622840156 -0.6785347278 0 2.3056271023 0.5695600128 0.0576192994 0 2.5886440765 -0.3290347633 0.2735354967 0 0.0312467459 -1.1557452606 2.3703363486 0 0.8344010248 -1.6916641144 2.3436189525 0 1.9496935852 0.9359694842 0.8970005553 0 -0.3413104587 -1.223127704 1.474658805 0 0.0844172452 0.5831667281 -1.2393079331 0 0.9981011357 0.5088068576 -0.7873162833 0 -1.0085386836 2.2915007036 0.3348196491 0 -1.9070045348 2.0472163815 0.5926266306 0 -0.4437025869 2.0921523302 1.1168809697 0 0.8075331832 1.4562137708 2.2096432869 0 0.5205314682 0.5365430502 2.4209527514 0 1.0544553057 1.8700799343 3.0457497087 0 -0.616428095 -0.7349493623 -1.4217280948 0 0.3294578976 -1.6531145699 -1.8768516306 0 -1.1555646163 -1.1630986646 -0.1823670446 0 -1.6502364604 -0.5525516267 -2.3393461494 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:-.4361,1.2623,-.6785;2.3056,.5696,.0576;2.5886,-.329,.2735;.0312,-1.1557,2.3703;.8344,-1.6917,2.3436;1.9497,.936,.897;-.3413,-1.2231,1.4747;.0844,.5832,-1.2393;.9981,.5088,-.7873;-1.0085,2.2915,.3348;-1.907,2.0472,.5926;-.4437,2.0922,1.1169;.8075,1.4562,2.2096;.5205,.5365,2.421;1.0545,1.8701,3.0457;-.6164,-.7349,-1.4217;.3295,-1.6531,-1.8769;-1.1556,-1.1631,-.1824;-1.6502,-.5526,-2.3393; 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/ CONF4 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 41 563.8465767329 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) -0.0190028140 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.922113 0.000000 3.547913 0.966536 0.000000 3.919295 3.673982 3.408857 0.000000 4.412861 3.536020 3.036342 0.965909 0.000000 2.877622 0.982601 1.548290 3.197879 3.200163 0.000000 3.289756 3.496857 3.290400 0.972408 1.535225 3.200639 0.000000 1.023027 2.572154 3.064630 4.007016 4.309837 2.857891 3.287789 0.000000 1.623710 1.557957 2.087394 3.698150 3.830356 1.981141 3.148039 1.022078 0.000000 1.553668 3.745079 4.450920 4.136180 4.826728 3.302219 3.754602 2.567262 2.909259 0.000000 2.096566 4.496217 5.095022 4.144398 4.955856 4.025125 3.731559 3.076554 3.565191 0.966116 0.000000 1.977943 3.316495 3.970958 3.513626 4.178002 2.667105 3.336101 2.847380 2.865615 0.985089 1.555029 0.000000 3.150516 2.767968 3.179305 2.729610 3.150842 1.816099 3.006479 3.630478 3.148915 2.740581 3.214458 1.778802 0.000000 3.323948 2.961925 3.104467 1.762328 2.251533 2.127082 2.175933 3.686445 3.243737 3.125681 3.393795 2.247281 0.986314 0.000000 4.057266 3.490803 3.856814 3.264775 3.636954 2.508214 3.739575 4.578082 4.068001 3.432591 3.849602 2.452413 0.965054 1.566450 0.000000 2.138645 3.525425 3.648448 3.869923 4.147053 3.841022 2.950096 1.503959 2.134505 3.521166 3.669286 3.803534 4.473893 4.204232 5.434739 0.000000 3.243695 3.547916 3.388403 4.286597 4.250744 4.125867 3.444915 2.338260 2.511588 4.716112 4.979210 4.856669 5.157123 4.827239 6.096763 1.394584 0.000000 2.578046 3.878086 3.862979 2.815115 3.258826 3.900481 1.847254 2.388330 2.792760 3.496192 3.386946 3.576514 4.054166 3.532047 4.950262 1.417743 2.305794 0.000000 2.743374 4.759562 4.984498 5.037096 5.422284 5.064497 4.087737 2.347118 3.247918 3.956207 3.926982 4.516159 5.546988 5.344044 6.494903 1.394292 2.311781 2.295654 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:.1363,1.4071,.2465;-1.1471,-.4945,2.0564;-1.0558,-1.4532,1.9743;-1.5947,-1.7094,-1.3819;-1.629,-2.4942,-.8198;-1.8822,-.2532,1.4506;-.6834,-1.3816,-1.2942;.7089,.7518,.7843;.0425,.2004,1.3289;-.9441,2.2703,-.4617;-.7492,2.3478,-1.4047;-1.7161,1.6616,-.3986;-2.8071,.3126,-.0063;-2.5058,-.4349,-.5749;-3.7679,.3548,-.0876;1.6497,-.0749,-.0484;2.0848,-1.1384,.7419;.9694,-.563,-1.1925;2.7053,.7429,-.4499; 1.3606909 0.7496666 0.7070711 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= 4.67D-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 -707.112510340675 -707.144491181284 -0.031980840609 -707.144643522463 -0.000152341180 -707.144800943533 -0.000157421070 -707.144809805516 -0.000008861983 -707.144810546384 -0.000000740868 -707.144810583752 -0.000000037368 -707.144810592239 -0.000000008487 -707.144810592273 -0.000000000034 -707.144810592309 -0.000000000036 -707.144810592 10 7.047365037564e+02 -2.805552135812e+03 8.298334491112e+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. PT1076.100S Fri Apr 21 22:48:05 2023 -24.65308 -24.64832 -24.64688 -19.16827 -19.13972 -19.13795 -19.13417 -19.13387 -6.86120 -1.20557 -1.16270 -1.16088 -1.06869 -1.03139 -1.02613 -1.02018 -1.00946 -0.59376 -0.57853 -0.55391 -0.54885 -0.54082 -0.53523 -0.52550 -0.50884 -0.49809 -0.44065 -0.43334 -0.42559 -0.42064 -0.41632 -0.40316 -0.40154 -0.39187 -0.38894 -0.37615 -0.37462 -0.33911 -0.33748 -0.33458 -0.33000 -0.00649 0.02274 0.02606 0.03358 0.06100 0.07483 0.08208 0.10637 0.11594 0.12463 0.13729 0.14558 0.14970 0.15955 0.16518 0.17099 0.17341 0.18248 0.19032 0.19417 0.20192 0.21119 0.22478 0.22679 0.22983 0.23845 0.24491 0.24947 0.25484 0.25642 0.26795 0.27274 0.27614 0.28194 0.28675 0.29064 0.30774 0.32150 0.32167 0.33131 0.34729 0.35617 0.36904 0.38350 0.39676 0.40824 0.42564 0.43741 0.44410 0.45206 0.45966 0.47282 0.48820 0.49033 0.51152 0.52679 0.52893 0.54922 0.56157 0.57073 0.57812 0.58943 0.59492 0.61347 0.61792 0.62382 0.64363 0.64632 0.67673 0.68707 0.69817 0.69995 0.71324 0.72372 0.75706 0.76857 0.78007 0.78591 0.82709 0.83669 0.84624 0.86931 0.87985 0.88328 0.90629 0.90958 0.93537 0.94250 0.96380 0.97796 0.98942 0.99486 1.00083 1.00542 1.01893 1.03249 1.03748 1.05291 1.06111 1.07808 1.08580 1.09329 1.11561 1.13153 1.13675 1.13967 1.16117 1.17205 1.17927 1.19186 1.20436 1.20847 1.21938 1.23454 1.25547 1.27384 1.28041 1.29086 1.29840 1.30183 1.30798 1.33102 1.33822 1.34379 1.35246 1.36296 1.36957 1.37831 1.38681 1.39945 1.40367 1.41586 1.43505 1.44737 1.45179 1.46831 1.49682 1.52098 1.53769 1.54224 1.55351 1.55817 1.57852 1.58354 1.59767 1.60292 1.62895 1.63778 1.64434 1.64756 1.67892 1.69380 1.72234 1.76294 1.77427 1.78488 1.83185 1.83522 1.86542 1.88702 1.90202 1.94619 1.97564 2.01956 2.05171 2.09235 2.10226 2.16945 2.18559 2.21068 2.25628 2.27365 2.29749 2.32462 2.35188 2.45238 2.52001 2.56403 2.60026 2.63994 2.67470 2.69730 2.72643 2.75594 2.76054 2.78626 2.79960 2.82320 2.84850 2.88667 2.97933 3.01668 3.02698 3.05882 3.12193 3.12993 3.17628 3.19967 3.24703 3.27261 3.28907 3.30280 3.31259 3.33278 3.36025 3.37407 3.40187 3.41894 3.43859 3.46137 3.46711 3.48614 3.50939 3.51149 3.52453 3.55377 3.57968 3.62224 3.63669 3.66849 3.72532 3.76936 3.77123 3.84439 3.86141 4.01333 4.03558 4.04514 4.05774 4.08377 4.12501 4.14287 4.19711 4.21105 4.22283 4.27834 4.28723 4.28861 4.34844 4.39480 4.40544 4.61298 4.62570 4.63014 4.63689 4.64842 4.65222 4.65610 4.66913 4.67634 4.70128 4.70800 4.73393 4.75597 4.76629 4.78721 4.82043 4.83557 4.85531 4.87058 4.87630 4.90666 4.93054 4.94180 4.96816 5.00341 5.01599 5.03404 5.05225 5.07028 5.11429 5.13480 5.15761 5.17102 5.20225 5.22239 5.23191 5.23616 5.26584 5.28334 5.29420 5.31194 5.31753 5.34474 5.36429 5.37215 5.39143 5.41146 5.41456 5.44607 5.45974 5.50755 5.51500 5.53760 5.58356 5.58575 5.59236 5.61030 5.63674 5.67145 5.70018 5.72901 5.73941 5.75483 5.78190 5.80070 5.82767 5.84009 5.88559 5.94316 6.06979 6.35283 6.40079 6.46162 6.48068 6.49507 6.56371 6.64078 6.64387 6.64680 6.64806 6.66162 6.71301 6.72219 6.73425 6.76546 6.80122 6.86800 6.90199 6.91558 6.93587 6.94455 6.96087 6.97605 6.99732 7.01332 7.02040 7.03262 7.06821 7.13127 7.15014 7.16487 7.22064 7.34358 7.35701 7.40882 7.42258 7.43571 7.64667 8.02019 8.03171 14.36168 14.37405 14.38744 14.39811 14.39973 14.40662 14.41406 14.43388 14.44404 14.45277 14.45430 14.47134 14.49326 14.52172 14.56866 14.66378 14.67734 14.68525 14.69416 14.76365 14.96512 15.04560 15.05386 15.06433 15.07739 15.97478 19.31931 19.33417 19.34341 19.35357 19.36690 19.37178 19.38587 19.38706 19.43947 19.44248 19.46171 19.55614 19.57171 19.60138 19.64495 50.01815 50.03026 50.03599 50.04571 50.10851 66.98548 67.06198 67.07220 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 0.627074 -0.736943 0.279291 -0.707678 0.283232 0.425789 0.419421 -1.045307 0.633327 -0.797670 0.294251 0.475339 -0.742647 0.449824 0.314465 1.247536 -0.427769 -0.488917 -0.502616 -0.00000 -10.4648 -1.7811 -0.2627 10.6185 -55.0583 -50.7947 -60.7086 3.5637 0.3219 -8.0928 0.4622 4.7258 -5.1880 3.5637 0.3219 -8.0928 -102.6896 -33.0268 -9.9293 -13.7824 -3.3799 0.1781 5.0199 10.7497 -2.3227 12.7382 -906.1947 -469.0337 -449.8438 -25.1471 7.1887 52.2253 -36.7786 5.7876 -43.5325 -267.4499 -272.5047 -131.0325 -3.7071 -11.5272 -14.0073 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-156 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF4water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1448106 RMSD=2.684e-09 Dipole=1.6190853,1.0608216,3.7021458 Quadrupole=2.5163637,-2.0332196,-0.483144,-6.3425803,3.2370375,0.9452996 PG=C01 [X(B1F3H10O5)] 0 -0.4360794702 1.2622840156 -0.6785347278 0 2.3056271023 0.5695600128 0.0576192994 0 2.5886440765 -0.3290347633 0.2735354967 0 0.0312467459 -1.1557452606 2.3703363486 0 0.8344010248 -1.6916641144 2.3436189525 0 1.9496935852 0.9359694842 0.8970005553 0 -0.3413104587 -1.223127704 1.474658805 0 0.0844172452 0.5831667281 -1.2393079331 0 0.9981011357 0.5088068576 -0.7873162833 0 -1.0085386836 2.2915007036 0.3348196491 0 -1.9070045348 2.0472163815 0.5926266306 0 -0.4437025869 2.0921523302 1.1168809697 0 0.8075331832 1.4562137708 2.2096432869 0 0.5205314682 0.5365430502 2.4209527514 0 1.0544553057 1.8700799343 3.0457497087 0 -0.616428095 -0.7349493623 -1.4217280948 0 0.3294578976 -1.6531145699 -1.8768516306 0 -1.1555646163 -1.1630986646 -0.1823670446 0 -1.6502364604 -0.5525516267 -2.3393461494