Gaussian 16 GINC-CIBELES2-197 LAMSABHI Optimization 5H2O-BF3/ CONF10 gas 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 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:-.9256,1.1774,-.6931;1.9085,1.9128,.399;2.5062,2.3917,-.1794;-2.597,.2092,1.8267;-1.9069,-.4371,1.6293;2.4162,1.138,.7397;-2.2917,.6794,2.6051;-.007,.7443,-.8157;.7277,1.2696,-.3474;-2.3493,1.6398,-.4369;-2.5784,1.1922,.4111;-2.912,1.2373,-1.1043;3.046,-.4241,1.086;2.5483,-.7837,1.8249;2.716,-.9165,.3232;-.0063,-.7646,-.572;1.2112,-1.2471,-1.0239;-.1205,-.998,.8126;-1.0816,-1.2756,-1.241; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070906/Gau-8298.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070906/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF10/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-BF3/ CONF10 gas 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 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0229 1.5187 0.9598 0.987 1.538 0.9659 0.9593 1.7235 1.7195 1.0173 1.5285 0.9859 0.9612 0.9607 0.966 1.3853 1.4088 1.3657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.2266 113.223 103.5379 105.4516 101.8918 112.5475 112.0045 113.54 115.8488 102.9866 107.7067 105.7341 107.7679 100.3067 103.8614 106.9947 108.674 106.9076 109.5187 113.6993 110.834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 5 4 7 2 5 4 7 2 -1 -1 -1 -1 -2 -2 -2 -2 173.245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.1095 180.0787 168.2493 183.8244 168.3799 186.602 171.22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 -107.3855 120.9261 139.0874 7.3991 165.9823 -87.5521 -77.421 29.0446 -22.432 87.561 87.6037 -162.4033 -85.5291 164.3348 46.1008 -64.0353 168.4436 -73.387 46.2907 -59.8601 58.3093 177.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 404 267 565.0460014345 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= 2.29D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 26 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00219 0.00386 0.00418 0.00712 0.00981 0.01298 0.01741 0.02387 0.02768 0.02824 0.03290 0.03369 0.04269 0.04590 0.04822 0.05169 0.06011 0.06769 0.07408 0.07540 0.08413 0.09300 0.10765 0.11045 0.12389 0.12881 0.14035 0.15314 0.15610 0.17039 0.17691 0.22656 0.25259 0.25983 0.31530 0.39887 0.43099 0.46454 0.47729 0.50228 0.51298 0.51602 0.54307 0.54936 0.55337 0.55466 0.55726 0.59744 0.97461 1.44743 -1.41892715e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.91822 2.95239 1.81794 1.86680 2.98795 1.83895 1.81696 3.27889 3.26433 1.90922 2.89606 1.86382 1.81959 1.81842 1.83844 2.63988 2.68489 2.58690 1.86629 2.08090 1.84397 1.86079 1.79424 2.17755 1.94886 1.96570 1.99779 1.82364 1.98307 1.85737 2.07703 1.75198 1.84442 1.86213 1.88139 1.86994 1.90444 1.99657 1.94395 3.02641 2.97386 3.12015 2.90735 3.17332 2.91166 3.27026 2.94519 -1.75279 2.29202 2.45263 0.21426 2.40294 -1.93735 -1.70721 0.23568 -0.15172 1.88646 1.88972 -2.35529 -1.56368 2.72672 0.67553 -1.31726 3.05539 -1.18426 0.90974 -0.97674 1.06679 -3.12240 -0.00004 0.00003 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00011 0.00003 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00012 0.00067 0.00002 -0.00001 0.00050 0.00004 0.00003 0.00034 0.00041 -0.00007 0.00035 -0.00001 0.00001 0.00003 0.00003 -0.00007 -0.00007 -0.00001 -0.00013 -0.00053 -0.00039 -0.00011 -0.00011 -0.00019 -0.00003 -0.00000 0.00006 -0.00021 -0.00041 -0.00005 0.00015 0.00005 -0.00019 -0.00007 -0.00006 -0.00011 0.00009 0.00008 0.00005 0.00010 0.00028 0.00000 0.00019 0.00018 0.00001 -0.00021 -0.00007 -0.00065 -0.00069 0.00012 0.00007 0.00077 0.00069 -0.00016 -0.00024 -0.00048 -0.00106 -0.00080 -0.00138 -0.00007 0.00030 0.00005 0.00042 0.00005 0.00009 0.00005 0.00005 0.00009 0.00006 -0.00008 0.00019 -0.00001 -0.00004 0.00011 -0.00003 -0.00001 0.00005 0.00015 -0.00006 0.00004 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00021 0.00006 0.00002 -0.00008 -0.00001 0.00004 -0.00001 -0.00015 0.00016 -0.00019 0.00004 0.00005 0.00007 -0.00004 -0.00008 0.00005 0.00008 -0.00001 0.00007 -0.00006 0.00003 -0.00007 0.00004 -0.00009 0.00008 0.00004 -0.00007 -0.00008 -0.00004 0.00009 0.00023 0.00011 0.00019 0.00017 0.00025 -0.00008 0.00004 -0.00018 -0.00006 -0.00008 0.00005 -0.00014 -0.00000 0.00020 0.00019 0.00018 0.00016 -0.00034 -0.00028 -0.00022 -0.00024 -0.00018 -0.00012 -0.00020 0.00086 0.00001 -0.00004 0.00061 0.00001 0.00002 0.00039 0.00055 -0.00013 0.00039 -0.00003 0.00000 0.00002 0.00002 -0.00005 -0.00028 0.00004 -0.00011 -0.00061 -0.00040 -0.00007 -0.00011 -0.00034 0.00013 -0.00019 0.00010 -0.00016 -0.00033 -0.00009 0.00007 0.00010 -0.00011 -0.00008 0.00001 -0.00017 0.00012 0.00001 0.00009 0.00001 0.00036 0.00004 0.00012 0.00010 -0.00003 -0.00012 0.00017 -0.00054 -0.00050 0.00028 0.00032 0.00069 0.00074 -0.00034 -0.00030 -0.00057 -0.00101 -0.00094 -0.00139 0.00013 0.00049 0.00023 0.00058 -0.00029 -0.00019 -0.00017 -0.00019 -0.00009 -0.00006 1.91802 2.95325 1.81795 1.86676 2.98856 1.83896 1.81698 3.27929 3.26488 1.90909 2.89645 1.86379 1.81959 1.81844 1.83847 2.63984 2.68461 2.58695 1.86618 2.08029 1.84357 1.86072 1.79413 2.17720 1.94900 1.96552 1.99789 1.82347 1.98274 1.85729 2.07710 1.75207 1.84431 1.86205 1.88140 1.86977 1.90456 1.99658 1.94404 3.02641 2.97422 3.12019 2.90748 3.17342 2.91163 3.27014 2.94536 -1.75333 2.29152 2.45292 0.21458 2.40363 -1.93662 -1.70755 0.23539 -0.15228 1.88545 1.88878 -2.35667 -1.56355 2.72721 0.67575 -1.31668 3.05509 -1.18445 0.90957 -0.97693 1.06670 -3.12246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000019 0.001757 0.000525 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.836750e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0151 1.5623 0.962 0.9879 1.5812 0.9731 0.9615 1.7351 1.7274 1.0103 1.5325 0.9863 0.9629 0.9623 0.9729 1.397 1.4208 1.3689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.9305 119.2266 105.6516 106.6154 102.8024 124.7641 111.6616 112.6266 114.465 104.4866 113.6218 106.4197 119.0049 100.3809 105.6773 106.692 107.7956 107.1398 109.1164 114.3951 111.38 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 6 9 11 1 6 9 10 13 8 10 10 13 8 5 4 7 2 5 4 7 -1 -1 -1 -1 -2 -2 -2 173.4003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.3897 178.7714 166.5791 181.8178 166.8259 187.3721 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 -100.4273 131.3233 140.5256 12.2761 137.6784 -111.0021 -97.8158 13.5037 -8.6927 108.0862 108.273 -134.9481 -89.592 156.2295 38.7047 -75.4737 175.0609 -67.8532 52.1241 -55.9633 61.1226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0183612829 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:-.9256,1.1774,-.6931;1.9085,1.9128,.399;2.5062,2.3917,-.1794;-2.597,.2092,1.8267;-1.9069,-.4371,1.6293;2.4161,1.138,.7397;-2.2917,.6794,2.6051;-.007,.7443,-.8157;.7277,1.2696,-.3475;-2.3493,1.6398,-.4369;-2.5784,1.1922,.4111;-2.912,1.2373,-1.1043;3.046,-.4241,1.086;2.5483,-.7837,1.8248;2.716,-.9165,.3232;-.0063,-.7646,-.572;1.2112,-1.2471,-1.0239;-.1204,-.998,.8126;-1.0816,-1.2756,-1.241; 0.000000 3.124974 0.000000 3.676329 0.959771 0.000000 3.174999 5.023954 5.901736 0.000000 2.993902 4.646827 5.545186 0.965914 0.000000 3.636165 0.987032 1.557185 5.213048 4.686245 0.000000 3.604484 4.901988 5.805598 0.959262 1.531957 5.084643 0.000000 1.022924 2.551524 3.071680 3.738530 3.314105 2.906224 4.114075 0.000000 1.691506 1.537959 2.109633 4.111558 3.709638 2.012523 4.264074 1.017344 0.000000 1.518677 4.347659 4.920119 2.689214 2.962868 4.934151 3.190503 2.536060 3.100454 0.000000 1.987768 4.544383 5.257413 1.723534 2.142350 5.005621 2.271273 2.883999 3.392838 0.985862 0.000000 2.029377 5.094410 5.616437 3.122071 3.359600 5.639068 3.802082 2.960561 3.717626 0.961247 1.552378 0.000000 4.637169 2.688303 3.133895 5.726532 4.982604 1.719460 5.658293 3.781852 3.209026 5.973933 5.890781 6.561616 0.000000 4.717421 3.116651 3.755254 5.240254 4.472940 2.210799 5.116170 3.979577 3.499942 5.914003 5.673254 6.517609 0.960686 0.000000 4.321864 2.943268 3.352727 5.635245 4.827728 2.117572 5.729845 3.386764 3.030205 5.724473 5.699543 6.192791 0.966019 1.516832 0.000000 2.152090 3.431907 4.053280 3.662569 2.926713 3.347918 4.171649 1.528470 2.174199 3.359964 3.378104 3.568519 3.490144 3.503035 2.869697 0.000000 3.248667 3.534995 3.953646 4.974878 4.173507 3.201685 5.399205 2.343759 2.650516 4.621259 4.729744 4.814507 2.914670 3.180874 2.046540 1.385346 0.000000 2.765483 3.572199 4.401536 2.935853 2.042800 3.316923 3.277381 2.387412 2.684584 3.672457 3.316567 4.057564 3.229621 2.862338 2.879523 1.408772 2.282096 0.000000 2.518293 4.668670 5.239133 3.729882 3.102095 4.688601 4.480949 2.327113 3.248056 3.279141 3.325598 3.111805 4.814282 4.776848 4.122848 1.365679 2.303289 2.284351 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:1.0622,-.5701,-1.1248;-1.6762,-1.9959,-.6412;-2.2086,-2.2249,-1.4062;2.5862,-.6613,1.659;1.8271,-.0678,1.7258;-2.274,-1.509,-.0249;2.331,-1.4568,2.1304;.1005,-.2226,-1.0988;-.572,-.9724,-.9552;2.5279,-.9522,-1.0138;2.6954,-.9081,-.0433;3.0456,-.2404,-1.4003;-3.0852,-.3364,.9362;-2.6396,-.2951,1.7863;-2.8082,.4743,.49;-.0789,1.0117,-.2153;-1.3403,1.5195,-.4802;-.0052,.6148,1.1345;.9354,1.8723,-.5246; 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0.000000 3.148070 0.000000 3.753173 0.962011 0.000000 3.196414 5.114799 5.998005 0.000000 2.967012 4.606950 5.528747 0.973131 0.000000 3.686054 0.987869 1.566796 5.338022 4.687702 0.000000 3.895392 5.358982 6.253110 0.961495 1.551307 5.553548 0.000000 1.015078 2.586757 3.189587 3.757458 3.278076 2.968083 4.421717 0.000000 1.675778 1.581157 2.216058 4.161456 3.665800 2.078159 4.652364 1.010316 0.000000 1.562340 4.371305 4.967465 2.692814 2.965816 4.993725 3.369070 2.573041 3.111296 0.000000 2.045632 4.612102 5.337759 1.735116 2.169312 5.111270 2.416119 2.940190 3.442885 0.986291 0.000000 2.138605 5.173870 5.723053 3.156559 3.482088 5.778562 3.927382 3.090606 3.797112 0.962883 1.561030 0.000000 4.677189 2.690821 3.173992 5.853240 5.011514 1.727407 6.073679 3.824341 3.250859 6.046922 6.009354 6.747197 0.000000 5.101122 3.289253 3.885273 5.730673 4.869734 2.349866 5.837863 4.344892 3.827800 6.342720 6.156662 7.070798 0.962268 0.000000 4.248990 2.933647 3.480930 5.525621 4.639026 2.129795 5.880399 3.338980 2.998351 5.669850 5.650057 6.271870 0.972862 1.542192 0.000000 2.139159 3.430958 4.164572 3.579572 2.823673 3.378697 4.290119 1.532527 2.156809 3.391086 3.396855 3.764643 3.513113 3.847582 2.773194 0.000000 3.250987 3.463561 4.040961 4.875756 4.035116 3.120419 5.499164 2.351595 2.606041 4.674743 4.757412 5.049237 2.767767 3.258423 1.851695 1.396967 0.000000 2.703525 3.571914 4.476597 2.768137 1.842106 3.391469 3.275334 2.387088 2.676407 3.595235 3.230356 4.142784 3.384983 3.368113 2.862069 1.420785 2.295678 0.000000 2.548845 4.685327 5.362419 3.668577 3.080282 4.724546 4.543383 2.336480 3.241205 3.389815 3.406161 3.408555 4.818774 5.116646 4.000362 1.368930 2.324906 2.304490 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:1.0408,-.7499,-1.0527;-1.7303,-2.0469,-.3116;-2.2589,-2.5353,-.9499;2.6339,-.2681,1.6762;1.7778,.1944,1.6617;-2.3518,-1.4704,.1956;2.6574,-.7776,2.4913;.0938,-.3863,-1.0902;-.5855,-1.0875,-.8302;2.5238,-1.1971,-.8489;2.7313,-.9466,.0822;3.1501,-.7216,-1.4046;-3.1647,-.1153,.8932;-3.0862,.0393,1.8397;-2.6848,.6156,.4667;-.0554,.9472,-.3497;-1.3621,1.3869,-.5745;.1186,.6953,1.0377;.914,1.786,-.83; 1.3653889 0.7461812 0.6724858 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= 2.31D-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 -1.89080202e-02 -1.37493518e+00 2.41854577e-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 0.002707034 -0.001900567 -0.000229894 -0.001281475 0.000526166 0.000660237 0.002258644 0.002621578 -0.000932935 -0.002455832 0.001602883 -0.002309498 0.004630483 -0.003794771 -0.000929253 0.002083843 -0.000835535 0.000780260 0.000440820 0.000882068 0.003915980 -0.000112843 0.003502487 0.000400862 -0.002378588 -0.002349650 -0.001393392 0.000140713 0.001225645 0.000057370 -0.001389342 -0.000291256 0.000678937 -0.002519376 -0.000028298 -0.001989573 0.000911918 0.003270083 0.000270591 -0.000987398 -0.002145143 0.003058884 -0.002198860 -0.003156270 -0.004163447 0.000870035 0.001473729 -0.002574679 0.008413457 -0.000805395 -0.000126684 -0.001823889 0.001821671 0.008648815 -0.007309346 -0.001619425 -0.003822579 0.008648815 0.002748004 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.070764101511 -707.070766128722 -0.000002027210 -707.070766084047 0.000000044675 -707.070766183766 -0.000000099719 -707.070766184236 -0.000000000471 -707.070766184351 -0.000000000115 -707.070766184362 -0.000000000011 -707.070766184 7 7.049474512403e+02 -2.804772544920e+03 8.296809885549e+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) PT7363S Fri Apr 21 22:29:50 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 0.538004 -0.688082 0.285152 -0.552725 0.292528 0.413394 0.265947 -0.844512 0.511387 -0.655287 0.400799 0.273889 -0.532991 0.258562 0.284479 0.800194 -0.352506 -0.398206 -0.300026 -0.00000 -24.65469 -24.65438 -24.64205 -19.18038 -19.15482 -19.15432 -19.15095 -19.15014 -6.87323 -1.21024 -1.16834 -1.16339 -1.08054 -1.04996 -1.04629 -1.03462 -1.03214 -0.60718 -0.59774 -0.57258 -0.57165 -0.56185 -0.55900 -0.53350 -0.51202 -0.50236 -0.45778 -0.44609 -0.43212 -0.42128 -0.41588 -0.40970 -0.40618 -0.39442 -0.38824 -0.37633 -0.37247 -0.35640 -0.35001 -0.34470 -0.34387 -0.01825 0.00334 0.01911 0.03451 0.05249 0.06855 0.08485 0.09057 0.11202 0.11600 0.12477 0.12999 0.13920 0.15384 0.15746 0.15976 0.16619 0.17425 0.18418 0.18730 0.19660 0.20114 0.20748 0.22780 0.23168 0.23753 0.24028 0.25142 0.26064 0.27119 0.27528 0.27601 0.28861 0.29396 0.29491 0.31089 0.32220 0.32682 0.34074 0.35037 0.35776 0.36695 0.37966 0.38728 0.39241 0.42043 0.44841 0.46198 0.47171 0.48794 0.49236 0.49866 0.51494 0.52948 0.53559 0.53785 0.55061 0.56058 0.58000 0.61182 0.62708 0.64648 0.66797 0.74475 0.90719 0.91707 0.92961 0.93605 0.94491 0.96409 0.98307 0.99295 1.00226 1.01106 1.02510 1.05400 1.05768 1.06387 1.07118 1.09452 1.15738 1.22048 1.22072 1.23649 1.24597 1.26233 1.29603 1.30539 1.32182 1.33323 1.33749 1.35194 1.36065 1.36930 1.38482 1.38898 1.40303 1.40739 1.43444 1.44273 1.44459 1.46734 1.47983 1.50962 1.52590 1.55439 1.56155 1.57438 1.59764 1.62298 1.63996 1.70989 1.72414 1.74043 1.74328 1.78377 1.86132 1.93077 1.96386 1.98361 2.00065 2.00237 2.02189 2.03612 2.07854 2.18282 2.22735 2.24489 2.26721 2.28715 2.30291 2.32826 2.36211 2.42063 2.47742 2.51444 2.52725 2.59138 2.65412 2.65782 2.68451 2.68852 2.80359 2.81756 3.07304 3.07690 3.09907 3.10340 3.10856 3.17128 3.17764 3.20055 3.22219 3.25016 3.27681 3.28917 3.29423 3.29906 3.42736 3.61192 3.65463 3.69253 3.70496 3.76257 3.77466 3.79767 3.80718 3.80830 3.82435 3.83963 3.85715 3.86805 3.87392 3.88247 3.89684 3.91044 3.95596 3.98297 4.07749 4.25011 4.26856 4.38425 4.63212 4.65730 4.95101 4.96234 4.97414 4.98375 5.05022 5.32133 5.35096 5.35741 5.36500 5.47890 5.60389 5.61237 5.63003 5.63686 5.74480 6.30563 6.32702 6.35571 6.37936 6.43587 6.44789 6.50562 6.61892 6.65233 14.53255 49.83994 49.85113 49.86949 49.89115 49.93900 66.82214 66.83645 66.84738 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 0.530172 -0.683163 0.285886 -0.592109 0.293888 0.410805 0.278512 -0.803284 0.502565 -0.655911 0.397930 0.274873 -0.575126 0.266002 0.293715 0.791618 -0.348511 -0.375122 -0.292743 -0.00000 2.41250917e-02 -1.32434545e+00 6.12120796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0613 -3.3662 1.5559 3.7088 -48.5817 -58.7945 -44.4480 1.0365 -1.3169 2.8766 2.0264 -8.1865 6.1601 1.0365 -1.3169 2.8766 22.7710 -3.7897 25.3880 -18.3858 -14.0685 -2.6177 4.0460 -11.5152 0.0560 -17.2797 -1227.8839 -499.0906 -277.8481 3.7054 -50.4272 38.0150 25.0074 4.3297 -15.6231 -265.6856 -167.5916 -130.0282 3.1761 35.8457 -14.1952 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0707662 2.783E-9 3.473E-5 1.5334511,-4.2556813,2.7222302,-0.1264974,0.6288363,-4.6822346 C01 [X(B1F3H10O5)] 0.0921582 1.108139 0.9448278 0.000044993 -0.000066774 -0.000017473 0.000028017 0.000004147 0.000037571 -0.000009012 -0.000005382 -0.000007428 0.000007532 -0.000017552 0.000012246 -0.000009483 0.000000117 -0.000002678 -0.000018511 0.000023492 -0.000012122 -0.000000955 0.000005563 -0.000007788 0.000003861 0.000111381 0.000015161 -0.000017555 -0.000033042 -0.000041175 -0.000026424 0.000010706 0.000008513 -0.000000626 0.000008494 -0.000014694 0.000000791 -0.000001740 0.000011691 0.000013289 0.000004619 0.000004655 -0.000001655 -0.000005783 -0.000005089 -0.000005306 -0.000014083 -0.000000380 -0.000012243 -0.000006387 0.000164227 0.000005489 -0.000007838 -0.000010254 0.000016583 -0.000001363 -0.000106885 -0.000018785 -0.000008576 -0.000028098 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:-.9155,1.1607,-.7443;1.9471,1.9,.3368;2.5467,2.4792,-.1434;-2.648,.1493,1.7442;-1.845,-.3842,1.6121;2.4863,1.1444,.675;-2.6477,.423,2.666;-.011,.718,-.8714;.728,1.2454,-.4281;-2.3502,1.6984,-.4382;-2.6163,1.2337,.3901;-3.0021,1.4599,-1.1055;3.1275,-.4285,.9891;2.999,-.8196,1.8588;2.5896,-.9621,.3788;-.0288,-.7724,-.5148;1.2322,-1.2779,-.8404;-.2256,-.881,.8881;-1.0624,-1.341,-1.2093; Gaussian 16 GINC-CIBELES2-197 LAMSABHI Optimization 5H2O-BF3/ CONF10 gas 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:-.9155,1.1607,-.7443;1.9471,1.9,.3368;2.5467,2.4792,-.1434;-2.648,.1493,1.7442;-1.845,-.3842,1.6121;2.4863,1.1444,.675;-2.6477,.423,2.666;-.011,.718,-.8714;.728,1.2454,-.4281;-2.3502,1.6984,-.4382;-2.6163,1.2337,.3901;-3.0021,1.4599,-1.1055;3.1275,-.4285,.9891;2.999,-.8196,1.8588;2.5896,-.9621,.3788;-.0288,-.7724,-.5148;1.2322,-1.2779,-.8404;-.2256,-.881,.8881;-1.0624,-1.341,-1.2093; Optimization 5H2O-BF3/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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/gas/CONF10/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0151 1.5623 0.962 0.9879 1.5812 0.9731 0.9615 1.7351 1.7274 1.0103 1.5325 0.9863 0.9629 0.9623 0.9729 1.397 1.4208 1.3689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.9305 119.2266 105.6516 106.6154 102.8024 124.7641 111.6616 112.6266 114.465 104.4866 113.6218 106.4197 119.0049 100.3809 105.6773 106.692 107.7956 107.1398 109.1164 114.3951 111.38 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 5 4 7 2 5 4 7 2 -1 -1 -1 -1 -2 -2 -2 -2 173.4003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.3897 178.7714 166.5791 181.8178 166.8259 187.3721 168.747 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 -100.4273 131.3233 140.5256 12.2761 137.6784 -111.0021 -97.8158 13.5037 -8.6927 108.0862 108.273 -134.9481 -89.592 156.2295 38.7047 -75.4737 175.0609 -67.8532 52.1241 -55.9633 61.1226 -178.9001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00108 0.00235 0.00352 0.00493 0.00628 0.00810 0.00932 0.01260 0.01400 0.01547 0.01707 0.01959 0.02351 0.02398 0.02652 0.02917 0.03037 0.03389 0.03496 0.03614 0.04213 0.04910 0.05364 0.06524 0.06883 0.08039 0.08277 0.09911 0.09990 0.12074 0.13142 0.13240 0.19146 0.20101 0.27835 0.31784 0.34405 0.37074 0.38468 0.41355 0.45345 0.45999 0.48812 0.49065 0.53731 0.53992 0.54029 0.54250 1.00393 1.07560 Angle between quadratic step and forces= 71.74 degrees. 1 2 3 0.00197216 0.00000233 0.00000000 0.00000210 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.91822 2.95239 1.81794 1.86680 2.98795 1.83895 1.81696 3.27889 3.26433 1.90922 2.89606 1.86382 1.81959 1.81842 1.83844 2.63988 2.68489 2.58690 1.86629 2.08090 1.84397 1.86079 1.79424 2.17755 1.94886 1.96570 1.99779 1.82364 1.98307 1.85737 2.07703 1.75198 1.84442 1.86213 1.88139 1.86994 1.90444 1.99657 1.94395 3.02641 2.97386 3.12015 2.90735 3.17332 2.91166 3.27026 2.94519 -1.75279 2.29202 2.45263 0.21426 2.40294 -1.93735 -1.70721 0.23568 -0.15172 1.88646 1.88972 -2.35529 -1.56368 2.72672 0.67553 -1.31726 3.05539 -1.18426 0.90974 -0.97674 1.06679 -3.12240 -0.00004 0.00003 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00011 0.00003 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00001 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 -0.00036 0.00147 0.00001 -0.00012 0.00091 -0.00006 0.00000 0.00079 0.00086 -0.00021 0.00054 -0.00007 -0.00001 -0.00001 0.00002 0.00006 -0.00077 0.00016 -0.00017 -0.00123 -0.00033 -0.00010 -0.00014 -0.00158 0.00035 -0.00052 0.00018 -0.00014 -0.00003 -0.00015 0.00111 0.00049 0.00009 -0.00012 0.00016 -0.00036 0.00025 -0.00016 0.00021 -0.00015 0.00034 0.00029 0.00008 -0.00011 -0.00024 -0.00005 0.00032 0.00057 0.00072 0.00180 0.00196 -0.00128 -0.00035 -0.00309 -0.00216 -0.00127 -0.00135 -0.00244 -0.00252 0.00085 0.00114 0.00084 0.00113 -0.00098 -0.00067 -0.00053 -0.00080 -0.00049 -0.00035 -0.00036 0.00147 0.00001 -0.00012 0.00091 -0.00006 0.00000 0.00079 0.00086 -0.00021 0.00054 -0.00007 -0.00001 -0.00001 0.00002 0.00006 -0.00077 0.00016 -0.00017 -0.00123 -0.00033 -0.00010 -0.00014 -0.00158 0.00035 -0.00052 0.00018 -0.00014 -0.00003 -0.00015 0.00111 0.00049 0.00009 -0.00012 0.00016 -0.00036 0.00025 -0.00016 0.00021 -0.00015 0.00034 0.00029 0.00008 -0.00011 -0.00024 -0.00005 0.00032 0.00057 0.00072 0.00180 0.00195 -0.00128 -0.00035 -0.00309 -0.00216 -0.00127 -0.00135 -0.00244 -0.00252 0.00085 0.00114 0.00084 0.00113 -0.00098 -0.00067 -0.00053 -0.00080 -0.00049 -0.00035 1.91786 2.95386 1.81794 1.86668 2.98887 1.83889 1.81697 3.27969 3.26518 1.90901 2.89659 1.86375 1.81957 1.81841 1.83846 2.63994 2.68413 2.58706 1.86612 2.07967 1.84364 1.86069 1.79410 2.17597 1.94921 1.96518 1.99798 1.82350 1.98305 1.85722 2.07814 1.75247 1.84451 1.86201 1.88155 1.86958 1.90469 1.99641 1.94416 3.02625 2.97420 3.12044 2.90743 3.17321 2.91142 3.27021 2.94551 -1.75222 2.29275 2.45443 0.21621 2.40166 -1.93770 -1.71030 0.23352 -0.15299 1.88511 1.88728 -2.35781 -1.56282 2.72786 0.67637 -1.31614 3.05441 -1.18493 0.90921 -0.97755 1.06630 -3.12274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000019 0.009715 0.001972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.854850e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.0913413228 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) -0.0180023823 0.000000 3.148070 0.000000 3.753173 0.962011 0.000000 3.196414 5.114799 5.998005 0.000000 2.967012 4.606950 5.528747 0.973131 0.000000 3.686054 0.987869 1.566796 5.338022 4.687702 0.000000 3.895392 5.358982 6.253110 0.961495 1.551307 5.553548 0.000000 1.015078 2.586757 3.189587 3.757458 3.278076 2.968083 4.421717 0.000000 1.675778 1.581157 2.216058 4.161456 3.665800 2.078159 4.652364 1.010316 0.000000 1.562340 4.371305 4.967465 2.692814 2.965816 4.993725 3.369070 2.573041 3.111296 0.000000 2.045632 4.612102 5.337759 1.735116 2.169312 5.111270 2.416119 2.940190 3.442885 0.986291 0.000000 2.138605 5.173870 5.723053 3.156559 3.482088 5.778562 3.927382 3.090606 3.797112 0.962883 1.561030 0.000000 4.677189 2.690821 3.173992 5.853240 5.011514 1.727407 6.073679 3.824341 3.250859 6.046922 6.009354 6.747197 0.000000 5.101122 3.289253 3.885273 5.730673 4.869734 2.349866 5.837863 4.344892 3.827800 6.342720 6.156662 7.070798 0.962268 0.000000 4.248990 2.933647 3.480930 5.525621 4.639026 2.129795 5.880399 3.338980 2.998351 5.669850 5.650057 6.271870 0.972862 1.542192 0.000000 2.139159 3.430958 4.164572 3.579572 2.823673 3.378697 4.290119 1.532527 2.156809 3.391086 3.396855 3.764643 3.513113 3.847582 2.773194 0.000000 3.250987 3.463561 4.040961 4.875756 4.035116 3.120419 5.499164 2.351595 2.606041 4.674743 4.757412 5.049237 2.767767 3.258423 1.851695 1.396967 0.000000 2.703525 3.571914 4.476597 2.768137 1.842106 3.391469 3.275334 2.387088 2.676407 3.595235 3.230356 4.142784 3.384983 3.368113 2.862069 1.420785 2.295678 0.000000 2.548845 4.685327 5.362419 3.668577 3.080282 4.724546 4.543383 2.336480 3.241205 3.389815 3.406161 3.408555 4.818774 5.116646 4.000362 1.368930 2.324906 2.304490 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:1.0408,-.7499,-1.0527;-1.7303,-2.0469,-.3116;-2.2589,-2.5353,-.9499;2.6339,-.2681,1.6762;1.7778,.1944,1.6617;-2.3518,-1.4704,.1956;2.6574,-.7776,2.4913;.0938,-.3863,-1.0902;-.5855,-1.0875,-.8302;2.5238,-1.1971,-.8489;2.7313,-.9466,.0822;3.1501,-.7216,-1.4046;-3.1647,-.1153,.8932;-3.0862,.0393,1.8397;-2.6848,.6156,.4667;-.0554,.9472,-.3497;-1.3621,1.3869,-.5745;.1186,.6953,1.0377;.914,1.786,-.83; 1.3653889 0.7461812 0.6724858 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= 2.31D-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 -707.070766184374 -707.070766184 1 7.049474533440e+02 -2.804772540349e+03 8.296809818799e+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 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 9.55D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.04D+00 1.84D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.70D-02 2.01D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.09D-04 1.50D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.95D-07 3.74D-05. 40 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.44D-10 1.02D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.11D-13 2.90D-08. 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 57.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.710 0.071 54.247 -1.633 0.999 55.017 69.490 0.707 64.047 -1.742 -0.191 67.429 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2219.800S Fri Apr 21 22:34:28 2023 -24.65469 -24.65438 -24.64205 -19.18038 -19.15482 -19.15432 -19.15095 -19.15014 -6.87323 -1.21024 -1.16834 -1.16339 -1.08054 -1.04996 -1.04629 -1.03462 -1.03214 -0.60718 -0.59774 -0.57258 -0.57165 -0.56185 -0.55900 -0.53350 -0.51202 -0.50236 -0.45778 -0.44609 -0.43212 -0.42128 -0.41588 -0.40970 -0.40618 -0.39442 -0.38824 -0.37633 -0.37247 -0.35640 -0.35001 -0.34470 -0.34387 -0.01825 0.00334 0.01911 0.03451 0.05249 0.06855 0.08485 0.09057 0.11202 0.11600 0.12477 0.12999 0.13920 0.15384 0.15746 0.15976 0.16619 0.17425 0.18418 0.18730 0.19660 0.20114 0.20748 0.22780 0.23168 0.23753 0.24028 0.25142 0.26064 0.27119 0.27528 0.27601 0.28861 0.29396 0.29491 0.31089 0.32220 0.32682 0.34074 0.35037 0.35776 0.36695 0.37966 0.38728 0.39241 0.42043 0.44841 0.46198 0.47171 0.48794 0.49236 0.49866 0.51494 0.52948 0.53559 0.53785 0.55061 0.56058 0.58000 0.61182 0.62708 0.64648 0.66797 0.74475 0.90719 0.91707 0.92961 0.93605 0.94491 0.96409 0.98307 0.99295 1.00226 1.01106 1.02510 1.05400 1.05768 1.06387 1.07118 1.09452 1.15738 1.22048 1.22072 1.23649 1.24597 1.26233 1.29603 1.30539 1.32182 1.33323 1.33749 1.35194 1.36065 1.36930 1.38482 1.38898 1.40303 1.40739 1.43444 1.44273 1.44459 1.46734 1.47983 1.50962 1.52590 1.55439 1.56155 1.57438 1.59764 1.62298 1.63996 1.70989 1.72414 1.74043 1.74328 1.78377 1.86132 1.93077 1.96386 1.98361 2.00065 2.00237 2.02189 2.03612 2.07854 2.18282 2.22735 2.24489 2.26721 2.28715 2.30291 2.32826 2.36211 2.42063 2.47742 2.51444 2.52725 2.59138 2.65412 2.65782 2.68451 2.68852 2.80359 2.81756 3.07304 3.07690 3.09907 3.10340 3.10856 3.17128 3.17764 3.20055 3.22219 3.25016 3.27681 3.28917 3.29423 3.29906 3.42736 3.61192 3.65463 3.69253 3.70496 3.76257 3.77466 3.79767 3.80718 3.80830 3.82435 3.83963 3.85715 3.86805 3.87392 3.88247 3.89684 3.91044 3.95596 3.98297 4.07749 4.25011 4.26856 4.38425 4.63212 4.65730 4.95101 4.96234 4.97414 4.98375 5.05022 5.32133 5.35096 5.35741 5.36500 5.47890 5.60389 5.61237 5.63003 5.63686 5.74480 6.30563 6.32702 6.35571 6.37936 6.43587 6.44789 6.50562 6.61892 6.65233 14.53255 49.83994 49.85113 49.86949 49.89115 49.93900 66.82214 66.83645 66.84738 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 0.530172 -0.683163 0.285887 -0.592109 0.293888 0.410805 0.278512 -0.803284 0.502565 -0.655911 0.397930 0.274873 -0.575126 0.266002 0.293715 0.791618 -0.348511 -0.375122 -0.292743 -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 0.013529 -0.019709 0.229454 0.016893 -0.015409 0.791618 -0.348511 -0.375122 -0.292743 0.00000 2.41254335e-02 -1.32434533e+00 6.12120667e-01 6.27101533e+01 7.06905699e-02 5.42473889e+01 -1.63270947e+00 9.99407125e-01 5.50174961e+01 -5.9829 -2.5394 -0.0010 -0.0005 0.0006 4.0105 28.3766 32.2445 47.0950 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 28.3736 32.2426 47.0913 70.1537 90.0102 101.0738 162.2943 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0.037516 0.086384 25 0.107948e+01 0.033214 0.076478 26 0.105779e+01 0.024399 0.056181 0.100000e+01 0.000000 0.000000 0.781045e+08 7.892676 18.173558 0.104852e+07 6.020576 13.862889 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0613 -3.3661 1.5559 3.7088 -48.5816 -58.7945 -44.4480 1.0365 -1.3169 2.8766 2.0264 -8.1865 6.1601 1.0365 -1.3169 2.8766 22.7710 -3.7897 25.3879 -18.3858 -14.0685 -2.6177 4.0460 -11.5152 0.0560 -17.2797 -1227.8839 -499.0906 -277.8481 3.7054 -50.4272 38.0150 25.0074 4.3297 -15.6231 -265.6856 -167.5916 -130.0282 3.1761 35.8457 -14.1952 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0707662 1.62E-9 3.472E-5 0.1389268 0.1547636 -706.9160026 -706.9150584 -706.9753885 1.5334542,-4.2556824,2.7222282,-0.1264961,0.6288372,-4.682234 C01 [X(B1F3H10O5)] 0.0921578 1.108139 0.9448276 1.2106214 -0.3871265 -0.099548 -0.3815802 0.381531 0.0075076 -0.1251043 0.0134624 0.3034105 -0.7690767 0.0080195 -0.2202021 -0.0557092 -0.9114035 -0.0124787 -0.2655998 -0.0279366 -0.6428876 0.214792 -0.0380476 0.0293467 0.016044 0.3304745 0.0218028 0.0100223 0.0320462 0.3002642 -0.6812669 0.0018854 0.1876509 0.0001709 -0.6905904 0.1124594 0.1701059 0.1158436 -0.6624476 0.5360232 -0.0667294 -0.1977252 -0.084422 0.351684 0.0501062 -0.1835018 0.0536418 0.3320793 0.3413411 -0.2105592 0.0950134 -0.2289294 0.7807345 -0.1609731 0.1191741 -0.1585305 0.3492333 0.3209398 0.017406 -0.0843214 0.0222724 0.313201 0.0103 -0.0396501 -0.0141449 0.2151737 -1.3055004 -0.0096612 -0.0902525 -0.0161529 -1.1195504 0.0174873 -0.1105684 0.0300913 -0.5678772 0.96379 0.3951528 0.2740316 0.4254297 0.4591931 0.1410756 0.3417519 0.1683303 0.4115681 -0.8819496 0.2280971 0.1184409 0.2520724 -0.6787046 0.1506816 0.1216592 0.1303765 -0.7653909 0.2670661 -0.0232436 -0.0510809 -0.0185818 0.4433215 -0.259204 -0.0858133 -0.2623988 0.7328749 0.2643094 -0.0480112 -0.0182485 -0.0802289 0.3165099 -0.0386082 0.0138339 -0.0126146 0.2942911 -0.7342003 0.1702294 -0.145806 0.1673115 -0.7251077 -0.0155281 -0.1585452 -0.0102976 -0.575834 0.3407331 -0.0554912 0.0618063 -0.0423697 0.2490253 0.0575246 0.032875 0.0202366 0.2682462 0.5169265 -0.0191666 0.1343791 0.0033441 0.2830948 0.0580073 0.1971891 0.074086 0.4047308 1.9508953 0.0149858 0.0670012 -0.0420537 1.9212401 0.0497508 -0.0960969 0.0309487 1.7766238 -1.0999059 0.1861916 0.0211845 0.2155389 -0.5716786 -0.0741893 0.0408055 -0.0856856 -0.5340566 -0.6622843 0.0409175 0.1574216 0.028541 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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:-.9155,1.1607,-.7443;1.9471,1.9,.3368;2.5467,2.4792,-.1434;-2.648,.1493,1.7442;-1.845,-.3842,1.6121;2.4863,1.1444,.675;-2.6477,.423,2.666;-.011,.718,-.8714;.728,1.2454,-.4281;-2.3502,1.6984,-.4382;-2.6163,1.2337,.3901;-3.0021,1.4599,-1.1055;3.1275,-.4285,.9891;2.999,-.8196,1.8588;2.5896,-.9621,.3788;-.0288,-.7724,-.5148;1.2322,-1.2779,-.8404;-.2256,-.881,.8881;-1.0624,-1.341,-1.2093; 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 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:-.9155,1.1607,-.7443;1.9471,1.9,.3368;2.5467,2.4792,-.1434;-2.648,.1493,1.7442;-1.845,-.3842,1.6121;2.4863,1.1444,.675;-2.6477,.423,2.666;-.011,.718,-.8714;.728,1.2454,-.4281;-2.3502,1.6984,-.4382;-2.6163,1.2337,.3901;-3.0021,1.4599,-1.1055;3.1275,-.4285,.9891;2.999,-.8196,1.8588;2.5896,-.9621,.3788;-.0288,-.7724,-.5148;1.2322,-1.2779,-.8404;-.2256,-.881,.8881;-1.0624,-1.341,-1.2093; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-BF3/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 41 563.0913413228 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) -0.0180023823 0.000000 3.148070 0.000000 3.753173 0.962011 0.000000 3.196414 5.114799 5.998005 0.000000 2.967012 4.606950 5.528747 0.973131 0.000000 3.686054 0.987869 1.566796 5.338022 4.687702 0.000000 3.895392 5.358982 6.253110 0.961495 1.551307 5.553548 0.000000 1.015078 2.586757 3.189587 3.757458 3.278076 2.968083 4.421717 0.000000 1.675778 1.581157 2.216058 4.161456 3.665800 2.078159 4.652364 1.010316 0.000000 1.562340 4.371305 4.967465 2.692814 2.965816 4.993725 3.369070 2.573041 3.111296 0.000000 2.045632 4.612102 5.337759 1.735116 2.169312 5.111270 2.416119 2.940190 3.442885 0.986291 0.000000 2.138605 5.173870 5.723053 3.156559 3.482088 5.778562 3.927382 3.090606 3.797112 0.962883 1.561030 0.000000 4.677189 2.690821 3.173992 5.853240 5.011514 1.727407 6.073679 3.824341 3.250859 6.046922 6.009354 6.747197 0.000000 5.101122 3.289253 3.885273 5.730673 4.869734 2.349866 5.837863 4.344892 3.827800 6.342720 6.156662 7.070798 0.962268 0.000000 4.248990 2.933647 3.480930 5.525621 4.639026 2.129795 5.880399 3.338980 2.998351 5.669850 5.650057 6.271870 0.972862 1.542192 0.000000 2.139159 3.430958 4.164572 3.579572 2.823673 3.378697 4.290119 1.532527 2.156809 3.391086 3.396855 3.764643 3.513113 3.847582 2.773194 0.000000 3.250987 3.463561 4.040961 4.875756 4.035116 3.120419 5.499164 2.351595 2.606041 4.674743 4.757412 5.049237 2.767767 3.258423 1.851695 1.396967 0.000000 2.703525 3.571914 4.476597 2.768137 1.842106 3.391469 3.275334 2.387088 2.676407 3.595235 3.230356 4.142784 3.384983 3.368113 2.862069 1.420785 2.295678 0.000000 2.548845 4.685327 5.362419 3.668577 3.080282 4.724546 4.543383 2.336480 3.241205 3.389815 3.406161 3.408555 4.818774 5.116646 4.000362 1.368930 2.324906 2.304490 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:1.0408,-.7499,-1.0527;-1.7303,-2.0469,-.3116;-2.2589,-2.5353,-.9499;2.6339,-.2681,1.6762;1.7778,.1944,1.6617;-2.3518,-1.4704,.1956;2.6574,-.7776,2.4913;.0938,-.3863,-1.0902;-.5855,-1.0875,-.8302;2.5238,-1.1971,-.8489;2.7313,-.9466,.0822;3.1501,-.7216,-1.4046;-3.1647,-.1153,.8932;-3.0862,.0393,1.8397;-2.6848,.6156,.4667;-.0554,.9472,-.3497;-1.3621,1.3869,-.5745;.1186,.6953,1.0377;.914,1.786,-.83; 1.3653889 0.7461812 0.6724858 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= 2.31D-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 -707.070766184375 -707.070766184 1 7.049474509686e+02 -2.804772540673e+03 8.296809845796e+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. PT33.200S Fri Apr 21 22:34:33 2023 -24.65469 -24.65438 -24.64205 -19.18038 -19.15482 -19.15432 -19.15095 -19.15014 -6.87323 -1.21024 -1.16834 -1.16339 -1.08054 -1.04996 -1.04629 -1.03462 -1.03214 -0.60718 -0.59774 -0.57258 -0.57165 -0.56185 -0.55900 -0.53350 -0.51202 -0.50236 -0.45778 -0.44609 -0.43212 -0.42128 -0.41588 -0.40970 -0.40618 -0.39442 -0.38824 -0.37633 -0.37247 -0.35640 -0.35001 -0.34470 -0.34387 -0.01825 0.00334 0.01911 0.03451 0.05249 0.06855 0.08485 0.09057 0.11202 0.11600 0.12477 0.12999 0.13920 0.15384 0.15746 0.15976 0.16619 0.17425 0.18418 0.18730 0.19660 0.20114 0.20748 0.22780 0.23168 0.23753 0.24028 0.25142 0.26064 0.27119 0.27528 0.27601 0.28861 0.29396 0.29491 0.31089 0.32220 0.32682 0.34074 0.35037 0.35776 0.36695 0.37966 0.38728 0.39241 0.42043 0.44841 0.46198 0.47171 0.48794 0.49236 0.49866 0.51494 0.52948 0.53559 0.53785 0.55061 0.56058 0.58000 0.61182 0.62708 0.64648 0.66797 0.74475 0.90719 0.91707 0.92961 0.93605 0.94491 0.96409 0.98307 0.99295 1.00226 1.01106 1.02510 1.05400 1.05768 1.06387 1.07118 1.09452 1.15738 1.22048 1.22072 1.23649 1.24597 1.26233 1.29603 1.30539 1.32182 1.33323 1.33749 1.35194 1.36065 1.36930 1.38482 1.38898 1.40303 1.40739 1.43444 1.44273 1.44459 1.46734 1.47983 1.50962 1.52590 1.55439 1.56155 1.57438 1.59764 1.62298 1.63996 1.70989 1.72414 1.74043 1.74328 1.78377 1.86132 1.93077 1.96386 1.98361 2.00065 2.00237 2.02189 2.03612 2.07854 2.18282 2.22735 2.24489 2.26721 2.28715 2.30291 2.32826 2.36211 2.42063 2.47742 2.51444 2.52725 2.59138 2.65412 2.65782 2.68451 2.68852 2.80359 2.81756 3.07304 3.07690 3.09907 3.10340 3.10856 3.17128 3.17764 3.20055 3.22219 3.25016 3.27681 3.28917 3.29423 3.29906 3.42736 3.61192 3.65463 3.69253 3.70496 3.76257 3.77466 3.79767 3.80718 3.80830 3.82435 3.83963 3.85715 3.86805 3.87392 3.88247 3.89684 3.91044 3.95596 3.98297 4.07749 4.25011 4.26856 4.38425 4.63212 4.65730 4.95101 4.96234 4.97414 4.98375 5.05022 5.32133 5.35096 5.35741 5.36500 5.47890 5.60389 5.61237 5.63003 5.63686 5.74480 6.30563 6.32702 6.35571 6.37936 6.43587 6.44789 6.50562 6.61892 6.65233 14.53255 49.83994 49.85113 49.86949 49.89115 49.93900 66.82214 66.83645 66.84738 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 0.530172 -0.683163 0.285886 -0.592109 0.293888 0.410805 0.278513 -0.803283 0.502565 -0.655911 0.397930 0.274873 -0.575126 0.266002 0.293715 0.791618 -0.348511 -0.375122 -0.292743 -0.00000 0.0613 -3.3662 1.5559 3.7088 -48.5817 -58.7945 -44.4480 1.0365 -1.3169 2.8766 2.0264 -8.1865 6.1601 1.0365 -1.3169 2.8766 22.7710 -3.7897 25.3880 -18.3858 -14.0685 -2.6177 4.0460 -11.5152 0.0560 -17.2797 -1227.8839 -499.0906 -277.8481 3.7054 -50.4272 38.0150 25.0074 4.3297 -15.6231 -265.6856 -167.5916 -130.0282 3.1761 35.8457 -14.1952 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-197 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0707662 RMSD=2.289e-09 Dipole=0.0921583,1.1081392,0.9448279 Quadrupole=1.5334491,-4.2556804,2.7222313,-0.1264981,0.628836,-4.6822352 PG=C01 [X(B1F3H10O5)] 0 -0.9155478327 1.1607149714 -0.7442649533 0 1.9471468946 1.9000016578 0.3368348734 0 2.5466742658 2.4791510586 -0.1433920412 0 -2.6480041786 0.1493031313 1.7442487712 0 -1.844950853 -0.3842068609 1.6121278692 0 2.4862801148 1.1444428402 0.6749943368 0 -2.6476775332 0.4230260021 2.6659579596 0 -0.0110058491 0.7179549257 -0.8713515668 0 0.7279557903 1.2454134502 -0.4281122435 0 -2.3501775331 1.6983523112 -0.4381792746 0 -2.6162645333 1.2337243621 0.3901257423 0 -3.0020920745 1.4598693392 -1.1054706922 0 3.1274817812 -0.428503346 0.989054986 0 2.999001002 -0.8196262251 1.8588110994 0 2.5896241687 -0.9621209847 0.378790615 0 -0.0287829597 -0.7724197942 -0.5148315508 0 1.2321690962 -1.2779302242 -0.8403708433 0 -0.2256020156 -0.8809848479 0.8880601754 0 -1.062416722 -1.341047768 -1.2092610971 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 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:-.9155,1.1607,-.7443;1.9471,1.9,.3368;2.5467,2.4792,-.1434;-2.648,.1493,1.7442;-1.845,-.3842,1.6121;2.4863,1.1444,.675;-2.6477,.423,2.666;-.011,.718,-.8714;.728,1.2454,-.4281;-2.3502,1.6984,-.4382;-2.6163,1.2337,.3901;-3.0021,1.4599,-1.1055;3.1275,-.4285,.9891;2.999,-.8196,1.8588;2.5896,-.9621,.3788;-.0288,-.7724,-.5148;1.2322,-1.2779,-.8404;-.2256,-.881,.8881;-1.0624,-1.341,-1.2093; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-BF3/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 41 563.0913413228 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) -0.0180023823 0.000000 3.148070 0.000000 3.753173 0.962011 0.000000 3.196414 5.114799 5.998005 0.000000 2.967012 4.606950 5.528747 0.973131 0.000000 3.686054 0.987869 1.566796 5.338022 4.687702 0.000000 3.895392 5.358982 6.253110 0.961495 1.551307 5.553548 0.000000 1.015078 2.586757 3.189587 3.757458 3.278076 2.968083 4.421717 0.000000 1.675778 1.581157 2.216058 4.161456 3.665800 2.078159 4.652364 1.010316 0.000000 1.562340 4.371305 4.967465 2.692814 2.965816 4.993725 3.369070 2.573041 3.111296 0.000000 2.045632 4.612102 5.337759 1.735116 2.169312 5.111270 2.416119 2.940190 3.442885 0.986291 0.000000 2.138605 5.173870 5.723053 3.156559 3.482088 5.778562 3.927382 3.090606 3.797112 0.962883 1.561030 0.000000 4.677189 2.690821 3.173992 5.853240 5.011514 1.727407 6.073679 3.824341 3.250859 6.046922 6.009354 6.747197 0.000000 5.101122 3.289253 3.885273 5.730673 4.869734 2.349866 5.837863 4.344892 3.827800 6.342720 6.156662 7.070798 0.962268 0.000000 4.248990 2.933647 3.480930 5.525621 4.639026 2.129795 5.880399 3.338980 2.998351 5.669850 5.650057 6.271870 0.972862 1.542192 0.000000 2.139159 3.430958 4.164572 3.579572 2.823673 3.378697 4.290119 1.532527 2.156809 3.391086 3.396855 3.764643 3.513113 3.847582 2.773194 0.000000 3.250987 3.463561 4.040961 4.875756 4.035116 3.120419 5.499164 2.351595 2.606041 4.674743 4.757412 5.049237 2.767767 3.258423 1.851695 1.396967 0.000000 2.703525 3.571914 4.476597 2.768137 1.842106 3.391469 3.275334 2.387088 2.676407 3.595235 3.230356 4.142784 3.384983 3.368113 2.862069 1.420785 2.295678 0.000000 2.548845 4.685327 5.362419 3.668577 3.080282 4.724546 4.543383 2.336480 3.241205 3.389815 3.406161 3.408555 4.818774 5.116646 4.000362 1.368930 2.324906 2.304490 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:1.0408,-.7499,-1.0527;-1.7303,-2.0469,-.3116;-2.2589,-2.5353,-.9499;2.6339,-.2681,1.6762;1.7778,.1944,1.6617;-2.3518,-1.4704,.1956;2.6574,-.7776,2.4913;.0938,-.3863,-1.0902;-.5855,-1.0875,-.8302;2.5238,-1.1971,-.8489;2.7313,-.9466,.0822;3.1501,-.7216,-1.4046;-3.1647,-.1153,.8932;-3.0862,.0393,1.8397;-2.6848,.6156,.4667;-.0554,.9472,-.3497;-1.3621,1.3869,-.5745;.1186,.6953,1.0377;.914,1.786,-.83; 1.3653889 0.7461812 0.6724858 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= 2.31D-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 -707.070766184374 -707.070766184 1 7.049474509686e+02 -2.804772540673e+03 8.296809845796e+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 7.9153 156.64 0.0450 0.000 40 42 0.10573 40 43 -0.19420 41 42 0.62268 41 43 0.19536 -706.779885565 2 Singlet-A 7.9340 156.27 0.0648 0.000 40 42 0.61955 40 43 -0.15696 40 44 0.12578 41 42 -0.11056 41 43 -0.19642 3 Singlet-A 8.0880 153.29 0.0503 0.000 38 42 -0.10762 38 43 -0.18930 39 42 0.63493 4 Singlet-A 8.2463 150.35 0.0506 0.000 38 42 0.60385 39 43 -0.28630 5 Singlet-A 8.7095 142.35 0.0232 0.000 36 42 0.10416 37 42 -0.35377 38 42 0.17275 39 43 0.17173 40 42 0.20900 40 43 0.38237 41 43 0.30382 6 Singlet-A 8.7375 141.90 0.0026 0.000 37 42 0.10711 40 43 -0.27865 41 42 -0.28935 41 43 0.51111 41 44 0.12411 41 45 -0.10169 7 Singlet-A 8.7937 140.99 0.0009 0.000 37 42 0.42837 38 42 -0.13040 39 43 -0.24240 40 42 0.19088 40 43 0.39515 40 44 -0.11957 8 Singlet-A 8.8971 139.35 0.0032 0.000 37 42 0.39245 38 42 0.20128 38 43 0.16677 39 42 0.15597 39 43 0.42995 40 44 0.15557 9 Singlet-A 8.9538 138.47 0.0103 0.000 36 42 0.61504 38 42 -0.10931 38 43 0.16158 39 43 -0.17494 41 44 0.14488 10 Singlet-A 8.9635 138.32 0.0018 0.000 36 42 -0.29518 37 42 -0.12080 38 43 0.38123 39 42 0.17829 39 43 -0.11902 39 44 0.10739 40 44 0.10215 40 45 0.11437 41 44 0.32684 11 Singlet-A 9.0432 137.10 0.0015 0.000 38 43 -0.17556 39 43 -0.18538 39 44 -0.16010 40 43 0.15403 40 44 0.53234 40 45 0.18463 41 45 0.12021 12 Singlet-A 9.0899 136.40 0.0042 0.000 38 43 -0.35971 39 43 0.14272 39 44 -0.14249 40 44 -0.11547 41 43 -0.13089 41 44 0.48680 41 45 -0.15095 13 Singlet-A 9.2178 134.51 0.0016 0.000 35 42 0.18577 38 43 -0.25970 38 44 -0.13875 38 45 0.14190 39 44 0.54726 40 44 0.12112 14 Singlet-A 9.2815 133.58 0.0071 0.000 33 42 0.11471 35 42 0.63507 38 43 0.12874 39 44 -0.13546 15 Singlet-A 9.3358 132.80 0.0108 0.000 38 44 0.55440 39 43 -0.13352 39 44 0.17543 39 45 0.27745 39 46 -0.11713 16 Singlet-A 9.3945 131.98 0.0007 0.000 34 42 0.63430 37 43 0.20293 17 Singlet-A 9.4686 130.94 0.0038 0.000 34 42 -0.20934 36 43 -0.10097 37 43 0.63142 18 Singlet-A 9.5657 129.61 0.0072 0.000 33 42 0.32158 35 42 -0.14319 36 43 0.54242 37 43 0.17560 19 Singlet-A 9.6178 128.91 0.0043 0.000 36 43 -0.14038 37 44 0.10366 40 44 -0.27996 40 45 0.44659 40 47 -0.10868 41 45 0.35296 20 Singlet-A 9.6475 128.51 0.0008 0.000 36 43 -0.14112 40 45 -0.40341 41 44 0.24601 41 45 0.46796 PT2041.200S Fri Apr 21 22:38:48 2023 -24.65469 -24.65438 -24.64205 -19.18038 -19.15482 -19.15432 -19.15095 -19.15014 -6.87323 -1.21024 -1.16834 -1.16339 -1.08054 -1.04996 -1.04629 -1.03462 -1.03214 -0.60718 -0.59774 -0.57258 -0.57165 -0.56185 -0.55900 -0.53350 -0.51202 -0.50236 -0.45778 -0.44609 -0.43212 -0.42128 -0.41588 -0.40970 -0.40618 -0.39442 -0.38824 -0.37633 -0.37247 -0.35640 -0.35001 -0.34470 -0.34387 -0.01825 0.00334 0.01911 0.03451 0.05249 0.06855 0.08485 0.09057 0.11202 0.11600 0.12477 0.12999 0.13920 0.15384 0.15746 0.15976 0.16619 0.17425 0.18418 0.18730 0.19660 0.20114 0.20748 0.22780 0.23168 0.23753 0.24028 0.25142 0.26064 0.27119 0.27528 0.27601 0.28861 0.29396 0.29491 0.31089 0.32220 0.32682 0.34074 0.35037 0.35776 0.36695 0.37966 0.38728 0.39241 0.42043 0.44841 0.46198 0.47171 0.48794 0.49236 0.49866 0.51494 0.52948 0.53559 0.53785 0.55061 0.56058 0.58000 0.61182 0.62708 0.64648 0.66797 0.74475 0.90719 0.91707 0.92961 0.93605 0.94491 0.96409 0.98307 0.99295 1.00226 1.01106 1.02510 1.05400 1.05768 1.06387 1.07118 1.09452 1.15738 1.22048 1.22072 1.23649 1.24597 1.26233 1.29603 1.30539 1.32182 1.33323 1.33749 1.35194 1.36065 1.36930 1.38482 1.38898 1.40303 1.40739 1.43444 1.44273 1.44459 1.46734 1.47983 1.50962 1.52590 1.55439 1.56155 1.57438 1.59764 1.62298 1.63996 1.70989 1.72414 1.74043 1.74328 1.78377 1.86132 1.93077 1.96386 1.98361 2.00065 2.00237 2.02189 2.03612 2.07854 2.18282 2.22735 2.24489 2.26721 2.28715 2.30291 2.32826 2.36211 2.42063 2.47742 2.51444 2.52725 2.59138 2.65412 2.65782 2.68451 2.68852 2.80359 2.81756 3.07304 3.07690 3.09907 3.10340 3.10856 3.17128 3.17764 3.20055 3.22219 3.25016 3.27681 3.28917 3.29423 3.29906 3.42736 3.61192 3.65463 3.69253 3.70496 3.76257 3.77466 3.79767 3.80718 3.80830 3.82435 3.83963 3.85715 3.86805 3.87392 3.88247 3.89684 3.91044 3.95596 3.98297 4.07749 4.25011 4.26856 4.38425 4.63212 4.65730 4.95101 4.96234 4.97414 4.98375 5.05022 5.32133 5.35096 5.35741 5.36500 5.47890 5.60389 5.61237 5.63003 5.63686 5.74480 6.30563 6.32702 6.35571 6.37936 6.43587 6.44789 6.50562 6.61892 6.65233 14.53255 49.83994 49.85113 49.86949 49.89115 49.93900 66.82214 66.83645 66.84738 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 0.530172 -0.683163 0.285886 -0.592109 0.293888 0.410805 0.278513 -0.803283 0.502565 -0.655911 0.397930 0.274873 -0.575126 0.266002 0.293715 0.791618 -0.348511 -0.375122 -0.292743 -0.00000 0.0613 -3.3662 1.5559 3.7088 -48.5817 -58.7945 -44.4480 1.0365 -1.3169 2.8766 2.0264 -8.1865 6.1601 1.0365 -1.3169 2.8766 22.7710 -3.7897 25.3880 -18.3858 -14.0685 -2.6177 4.0460 -11.5152 0.0560 -17.2797 -1227.8839 -499.0906 -277.8481 3.7054 -50.4272 38.0150 25.0074 4.3297 -15.6231 -265.6856 -167.5916 -130.0282 3.1761 35.8457 -14.1952 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-197 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0707662 RMSD=2.289e-09 PG=C01 [X(B1F3H10O5)] 0 -0.9155478327 1.1607149714 -0.7442649533 0 1.9471468946 1.9000016578 0.3368348734 0 2.5466742658 2.4791510586 -0.1433920412 0 -2.6480041786 0.1493031313 1.7442487712 0 -1.844950853 -0.3842068609 1.6121278692 0 2.4862801148 1.1444428402 0.6749943368 0 -2.6476775332 0.4230260021 2.6659579596 0 -0.0110058491 0.7179549257 -0.8713515668 0 0.7279557903 1.2454134502 -0.4281122435 0 -2.3501775331 1.6983523112 -0.4381792746 0 -2.6162645333 1.2337243621 0.3901257423 0 -3.0020920745 1.4598693392 -1.1054706922 0 3.1274817812 -0.428503346 0.989054986 0 2.999001002 -0.8196262251 1.8588110994 0 2.5896241687 -0.9621209847 0.378790615 0 -0.0287829597 -0.7724197942 -0.5148315508 0 1.2321690962 -1.2779302242 -0.8403708433 0 -0.2256020156 -0.8809848479 0.8880601754 0 -1.062416722 -1.341047768 -1.2092610971 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 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:-.9155,1.1607,-.7443;1.9471,1.9,.3368;2.5467,2.4792,-.1434;-2.648,.1493,1.7442;-1.845,-.3842,1.6121;2.4863,1.1444,.675;-2.6477,.423,2.666;-.011,.718,-.8714;.728,1.2454,-.4281;-2.3502,1.6984,-.4382;-2.6163,1.2337,.3901;-3.0021,1.4599,-1.1055;3.1275,-.4285,.9891;2.999,-.8196,1.8588;2.5896,-.9621,.3788;-.0288,-.7724,-.5148;1.2322,-1.2779,-.8404;-.2256,-.881,.8881;-1.0624,-1.341,-1.2093; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-BF3/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 41 563.0913413228 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) -0.0180023823 0.000000 3.148070 0.000000 3.753173 0.962011 0.000000 3.196414 5.114799 5.998005 0.000000 2.967012 4.606950 5.528747 0.973131 0.000000 3.686054 0.987869 1.566796 5.338022 4.687702 0.000000 3.895392 5.358982 6.253110 0.961495 1.551307 5.553548 0.000000 1.015078 2.586757 3.189587 3.757458 3.278076 2.968083 4.421717 0.000000 1.675778 1.581157 2.216058 4.161456 3.665800 2.078159 4.652364 1.010316 0.000000 1.562340 4.371305 4.967465 2.692814 2.965816 4.993725 3.369070 2.573041 3.111296 0.000000 2.045632 4.612102 5.337759 1.735116 2.169312 5.111270 2.416119 2.940190 3.442885 0.986291 0.000000 2.138605 5.173870 5.723053 3.156559 3.482088 5.778562 3.927382 3.090606 3.797112 0.962883 1.561030 0.000000 4.677189 2.690821 3.173992 5.853240 5.011514 1.727407 6.073679 3.824341 3.250859 6.046922 6.009354 6.747197 0.000000 5.101122 3.289253 3.885273 5.730673 4.869734 2.349866 5.837863 4.344892 3.827800 6.342720 6.156662 7.070798 0.962268 0.000000 4.248990 2.933647 3.480930 5.525621 4.639026 2.129795 5.880399 3.338980 2.998351 5.669850 5.650057 6.271870 0.972862 1.542192 0.000000 2.139159 3.430958 4.164572 3.579572 2.823673 3.378697 4.290119 1.532527 2.156809 3.391086 3.396855 3.764643 3.513113 3.847582 2.773194 0.000000 3.250987 3.463561 4.040961 4.875756 4.035116 3.120419 5.499164 2.351595 2.606041 4.674743 4.757412 5.049237 2.767767 3.258423 1.851695 1.396967 0.000000 2.703525 3.571914 4.476597 2.768137 1.842106 3.391469 3.275334 2.387088 2.676407 3.595235 3.230356 4.142784 3.384983 3.368113 2.862069 1.420785 2.295678 0.000000 2.548845 4.685327 5.362419 3.668577 3.080282 4.724546 4.543383 2.336480 3.241205 3.389815 3.406161 3.408555 4.818774 5.116646 4.000362 1.368930 2.324906 2.304490 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:1.0408,-.7499,-1.0527;-1.7303,-2.0469,-.3116;-2.2589,-2.5353,-.9499;2.6339,-.2681,1.6762;1.7778,.1944,1.6617;-2.3518,-1.4704,.1956;2.6574,-.7776,2.4913;.0938,-.3863,-1.0902;-.5855,-1.0875,-.8302;2.5238,-1.1971,-.8489;2.7313,-.9466,.0822;3.1501,-.7216,-1.4046;-3.1647,-.1153,.8932;-3.0862,.0393,1.8397;-2.6848,.6156,.4667;-.0554,.9472,-.3497;-1.3621,1.3869,-.5745;.1186,.6953,1.0377;.914,1.786,-.83; 1.3653889 0.7461812 0.6724858 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= 4.54D-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 -707.074809336811 -707.110114538656 -0.035305201845 -707.110292921442 -0.000178382786 -707.110545445800 -0.000252524358 -707.110560688235 -0.000015242436 -707.110561738658 -0.000001050422 -707.110561801148 -0.000000062490 -707.110561812162 -0.000000011014 -707.110561812192 -0.000000000030 -707.110561812255 -0.000000000062 -707.110561812 10 7.048326614902e+02 -2.804949974337e+03 8.299334120936e+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. PT955S Fri Apr 21 22:40:48 2023 -24.65196 -24.65077 -24.63922 -19.17707 -19.15374 -19.15340 -19.14951 -19.14881 -6.86154 -1.20509 -1.16400 -1.15881 -1.07694 -1.04758 -1.04363 -1.03203 -1.02954 -0.60346 -0.59317 -0.56998 -0.56901 -0.55901 -0.55626 -0.52933 -0.50790 -0.49848 -0.45646 -0.44489 -0.43034 -0.41889 -0.41452 -0.40817 -0.40504 -0.39305 -0.38662 -0.37465 -0.37100 -0.35578 -0.34941 -0.34406 -0.34331 -0.01790 0.00287 0.01803 0.03371 0.05147 0.06766 0.08378 0.08930 0.11031 0.11347 0.12246 0.12912 0.13812 0.15196 0.15378 0.15665 0.16352 0.16902 0.18195 0.18364 0.19375 0.19783 0.20114 0.22096 0.22555 0.23092 0.23651 0.24324 0.25511 0.25943 0.26052 0.27223 0.27918 0.28359 0.29138 0.29622 0.30365 0.31342 0.32366 0.33948 0.34772 0.35570 0.36849 0.37769 0.38359 0.40235 0.40847 0.41870 0.42948 0.45416 0.45590 0.47068 0.47668 0.48117 0.49569 0.51235 0.51774 0.52444 0.53593 0.54168 0.54661 0.57191 0.58087 0.60957 0.62369 0.63283 0.64665 0.65825 0.66840 0.67552 0.68324 0.70540 0.70753 0.72102 0.76098 0.76814 0.78017 0.79479 0.80145 0.81327 0.82035 0.82920 0.84629 0.86375 0.86926 0.88759 0.91030 0.91719 0.93408 0.94560 0.95578 0.97350 0.97670 0.99459 1.00730 1.02359 1.02497 1.03183 1.04463 1.05439 1.07356 1.08946 1.10196 1.10400 1.11017 1.11826 1.13683 1.13866 1.14880 1.17195 1.17508 1.17706 1.19563 1.21203 1.22618 1.23443 1.24891 1.25234 1.27082 1.28948 1.30663 1.32030 1.32534 1.33829 1.34055 1.35861 1.36641 1.37859 1.38993 1.39726 1.40345 1.40715 1.43368 1.43978 1.45220 1.45815 1.47169 1.48183 1.51049 1.51149 1.54058 1.54195 1.55607 1.57017 1.58143 1.59377 1.62030 1.63532 1.64056 1.65087 1.67170 1.68042 1.71562 1.73968 1.75191 1.75720 1.76877 1.77449 1.82146 1.82947 1.84039 1.89618 1.96533 2.00720 2.03324 2.07158 2.12258 2.15185 2.17748 2.18376 2.22330 2.23309 2.28247 2.29267 2.32391 2.39481 2.50714 2.56358 2.58634 2.66076 2.66536 2.69371 2.71893 2.74059 2.76361 2.76724 2.78260 2.78862 2.81700 2.84540 2.87734 2.98632 3.02485 3.09338 3.12927 3.13260 3.13721 3.17329 3.24201 3.24840 3.27108 3.29886 3.31650 3.34008 3.34456 3.36709 3.37410 3.38070 3.41702 3.42758 3.44471 3.45309 3.46129 3.47590 3.48805 3.49964 3.51690 3.61716 3.62196 3.65689 3.70006 3.73870 3.74332 3.75213 3.77636 3.94280 3.99157 4.00254 4.01006 4.01357 4.09257 4.15151 4.16421 4.16843 4.22048 4.23312 4.28057 4.29995 4.31044 4.31802 4.37968 4.60242 4.60749 4.60977 4.61321 4.64373 4.67031 4.67853 4.70416 4.70919 4.72349 4.73595 4.74761 4.75750 4.77011 4.79555 4.81235 4.82014 4.84440 4.88967 4.90733 4.92570 4.95478 4.96718 4.97258 5.01798 5.04571 5.05450 5.06762 5.08314 5.10425 5.10844 5.11890 5.13466 5.14356 5.16636 5.17558 5.21555 5.22830 5.24611 5.26474 5.27039 5.29938 5.31305 5.37293 5.37794 5.38105 5.40072 5.41748 5.43393 5.43653 5.48140 5.49910 5.51578 5.53776 5.55903 5.57099 5.58998 5.59391 5.62164 5.66707 5.69054 5.70508 5.74879 5.75307 5.76771 5.77344 5.79654 5.84499 5.90849 6.08595 6.40601 6.46364 6.49447 6.50341 6.55483 6.58017 6.64846 6.65213 6.65583 6.65766 6.68733 6.71713 6.73821 6.77799 6.77984 6.80484 6.87617 6.90013 6.92173 6.93746 6.94506 6.95522 6.97794 6.99483 7.02074 7.03296 7.03841 7.06659 7.08243 7.13817 7.19227 7.24381 7.32306 7.36280 7.45072 7.45738 7.48972 7.63659 8.00994 8.03963 14.34224 14.35476 14.36914 14.37851 14.38066 14.38478 14.40847 14.41048 14.42573 14.43354 14.44204 14.45114 14.45809 14.47536 14.58060 14.64915 14.65163 14.65369 14.66519 14.79523 14.94360 15.02919 15.03038 15.05743 15.06324 16.03167 19.33162 19.35338 19.36062 19.37459 19.38404 19.38946 19.41266 19.41839 19.44914 19.46611 19.51933 19.56936 19.59615 19.61051 19.62808 49.97483 49.98626 49.99673 50.00422 50.08090 66.99528 67.06081 67.08882 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 0.588916 -0.696139 0.242332 -0.602850 0.347433 0.449760 0.235792 -1.029776 0.564505 -0.673463 0.435025 0.233684 -0.576092 0.230148 0.322820 1.080909 -0.393427 -0.409138 -0.350437 -0.00000 0.0702 -3.4029 1.4560 3.7020 -47.8679 -58.1203 -44.4655 0.9901 -1.2799 2.8026 2.2833 -7.9690 5.6857 0.9901 -1.2799 2.8026 21.7163 -4.3842 24.2950 -17.6229 -14.1706 -2.1194 4.0226 -11.2754 -0.2019 -16.4207 -1210.7111 -494.3998 -279.6960 5.3703 -47.8350 36.1778 24.5643 3.6219 -15.5541 -265.0655 -168.0202 -129.6373 2.8101 35.0065 -14.0937 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-197 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1105618 RMSD=2.213e-09 Dipole=0.0916131,1.1328201,0.9108405 Quadrupole=1.7178327,-4.1523539,2.4345211,-0.163368,0.6163858,-4.4999287 PG=C01 [X(B1F3H10O5)] 0 -0.9155478327 1.1607149714 -0.7442649533 0 1.9471468946 1.9000016578 0.3368348734 0 2.5466742658 2.4791510586 -0.1433920412 0 -2.6480041786 0.1493031313 1.7442487712 0 -1.844950853 -0.3842068609 1.6121278692 0 2.4862801148 1.1444428402 0.6749943368 0 -2.6476775332 0.4230260021 2.6659579596 0 -0.0110058491 0.7179549257 -0.8713515668 0 0.7279557903 1.2454134502 -0.4281122435 0 -2.3501775331 1.6983523112 -0.4381792746 0 -2.6162645333 1.2337243621 0.3901257423 0 -3.0020920745 1.4598693392 -1.1054706922 0 3.1274817812 -0.428503346 0.989054986 0 2.999001002 -0.8196262251 1.8588110994 0 2.5896241687 -0.9621209847 0.378790615 0 -0.0287829597 -0.7724197942 -0.5148315508 0 1.2321690962 -1.2779302242 -0.8403708433 0 -0.2256020156 -0.8809848479 0.8880601754 0 -1.062416722 -1.341047768 -1.2092610971