Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF17 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9448,.7533,1.7962;1.4748,-.1403,1.8216;1.326,1.3856,1.0444;2.1582,-1.7991,.8792;1.4953,.1412,-2.0347;.5317,.083,-1.8934;-1.4575,.4834,.9209;-.0199,.5798,1.5431;1.6319,.2122,-2.9817;-2.1668,.4188,1.566;2.2471,-1.3756,1.7791;1.9856,-2.0358,2.4247;-.9223,3.0361,-.4456;-1.3053,2.3029,.0592;-1.2581,2.9074,-1.3353;1.6487,2.2098,-.0893;1.8062,1.6132,-.8414;.8018,2.6703,-.292;1.8142,-2.3375,-.6183;1.9196,-1.5727,-1.2063;.8587,-2.4625,-.5706;-1.6412,-.519,-.157;-1.0844,.0534,-1.3369;-.918,-1.6823,.1434;-2.9715,-.794,-.3443; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071798/Gau-18112.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071798/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF17/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 7H2O-BF3/ CONF17 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 4 5 5 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 23 8 10 22 12 14 15 18 17 18 20 21 23 24 25 1.0392 1.0537 1.0124 1.4575 1.4383 0.9986 1.6281 0.9756 0.9594 1.7096 1.5694 0.9609 1.4833 0.9596 0.969 0.9597 1.7691 0.9728 0.9851 0.9704 0.9649 1.4247 1.4023 1.3713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 8 8 10 2 2 4 14 14 15 3 3 17 13 4 4 20 7 7 7 23 23 24 6 1 1 1 5 7 7 7 11 11 11 13 13 13 16 16 16 18 19 19 19 22 22 22 22 22 22 23 3 8 8 9 10 22 22 4 12 12 15 18 18 17 18 18 16 20 21 21 23 24 25 24 25 25 22 110.4229 110.1625 105.6082 106.741 114.4628 116.3 110.5484 109.7865 114.778 106.8704 104.0754 100.5701 113.1867 107.1097 103.7178 105.47 162.2444 105.8889 101.9225 103.8603 106.3757 109.9411 110.7915 108.004 110.2785 111.294 130.2429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 1 11 5 1 1 1 11 5 1 2 3 4 6 8 2 3 4 6 8 11 16 19 23 7 11 16 19 23 7 5 14 7 1 5 5 14 7 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.8795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.9259 171.1906 169.0887 172.1953 178.7868 184.2551 178.8105 179.5588 187.3581 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 2 3 3 3 3 8 8 2 2 8 8 9 2 2 12 12 8 8 8 10 10 10 14 14 15 3 17 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 11 11 11 11 7 7 7 7 7 7 13 13 13 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 23 19 19 19 19 22 22 22 22 22 22 15 18 18 18 18 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 22 20 21 20 21 23 24 25 23 24 25 18 16 16 13 13 6 6 6 98.3257 -35.7997 -144.7202 81.1544 -59.2719 -179.7809 56.0733 -64.4357 38.7758 148.418 -78.1989 31.4434 155.0998 45.7429 -61.3343 168.6531 61.576 -77.9703 38.7292 162.1635 149.2982 -94.0023 29.4319 -108.2478 9.3254 -101.1046 -29.5852 82.859 84.1707 -33.8167 -155.6307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 824.4010794337 25 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= 326 RedAO= T EigKep= 1.64D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 38 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00189 0.00342 0.00526 0.00631 0.00766 0.01030 0.01449 0.01672 0.01767 0.02464 0.02566 0.02717 0.03117 0.03451 0.03670 0.04119 0.04372 0.05125 0.05418 0.05800 0.06310 0.06796 0.06957 0.07681 0.07998 0.08586 0.08824 0.09491 0.10282 0.10709 0.11063 0.11888 0.12243 0.12861 0.13164 0.13983 0.14984 0.16064 0.16842 0.17950 0.18735 0.19264 0.21352 0.24154 0.27908 0.33495 0.34592 0.37819 0.40558 0.42588 0.44777 0.46444 0.47869 0.49072 0.51373 0.52378 0.53516 0.53655 0.54362 0.55143 0.55455 0.55648 0.55762 0.56250 0.98585 1.75631 1.96487 3.63145 -8.60527012e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 1.93860 1.99092 1.91448 2.85489 2.74320 1.88665 3.11793 1.85142 1.81901 3.24898 3.00543 1.81995 2.81304 1.81648 1.84568 1.81752 3.36778 1.84595 1.86057 1.83729 1.83677 2.71025 2.67891 2.60404 1.91311 1.94924 1.84081 1.86473 2.01159 2.02841 1.91422 1.87727 2.15457 1.89117 1.84815 1.77544 2.15168 1.89760 1.80666 1.83708 2.75358 1.93082 1.80210 1.81158 1.85723 1.90975 1.92718 1.87860 1.94132 1.94693 2.27865 3.01144 2.99961 2.92074 2.87988 3.00266 3.06732 3.20096 3.06592 3.15864 3.32953 1.72677 -0.62756 -2.52107 1.40778 -1.13642 2.90873 0.85708 -1.38096 0.79800 2.71602 -1.27214 0.64587 2.72836 0.98668 -0.90205 -2.96933 1.42511 -1.44275 0.58223 2.73162 2.52025 -1.73796 0.41144 -2.02599 -0.16588 -2.22683 -0.43083 1.55998 1.46295 -0.58286 -2.72053 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00006 -0.00004 -0.00006 -0.00002 0.00004 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00005 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00003 -0.00001 0.00004 -0.00002 0.00002 -0.00006 0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00005 -0.00006 0.00003 -0.00022 0.00011 -0.00000 -0.00007 -0.00004 -0.00000 0.00038 -0.00020 0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00018 -0.00002 -0.00004 0.00000 0.00001 0.00002 0.00002 -0.00006 0.00004 -0.00002 -0.00003 0.00001 0.00010 0.00009 -0.00009 -0.00009 -0.00027 0.00008 0.00010 0.00014 0.00047 0.00011 0.00004 0.00002 -0.00007 0.00023 -0.00005 0.00006 -0.00003 0.00006 -0.00001 -0.00003 0.00004 -0.00002 0.00059 0.00001 -0.00007 0.00002 -0.00015 0.00005 0.00012 -0.00015 0.00008 0.00035 -0.00022 -0.00009 -0.00010 -0.00004 -0.00005 0.00027 0.00055 0.00024 0.00053 -0.00011 -0.00003 -0.00011 -0.00004 -0.00003 -0.00004 -0.00016 -0.00045 -0.00057 0.00041 0.00038 0.00039 0.00026 0.00023 0.00024 -0.00057 0.00090 0.00038 -0.00069 -0.00055 -0.00036 -0.00039 -0.00037 0.00001 -0.00002 0.00001 0.00000 0.00006 -0.00001 -0.00012 -0.00001 -0.00000 0.00000 -0.00003 -0.00001 -0.00005 -0.00001 -0.00002 0.00000 -0.00004 -0.00000 -0.00000 -0.00001 -0.00002 0.00018 -0.00006 -0.00010 -0.00004 -0.00001 -0.00005 -0.00002 -0.00010 0.00003 0.00011 0.00008 -0.00013 0.00001 -0.00007 0.00000 0.00008 -0.00005 0.00007 -0.00002 -0.00006 0.00002 0.00013 0.00004 -0.00004 0.00001 0.00007 -0.00002 -0.00008 0.00005 0.00000 0.00021 -0.00002 -0.00006 -0.00001 0.00005 -0.00005 0.00018 -0.00003 -0.00006 -0.00017 0.00034 0.00031 0.00026 0.00023 -0.00009 -0.00012 -0.00011 -0.00013 -0.00022 -0.00025 -0.00011 -0.00014 0.00032 -0.00007 -0.00016 -0.00018 -0.00028 0.00004 0.00000 0.00013 0.00005 0.00001 0.00014 0.00001 -0.00017 -0.00012 0.00015 0.00011 -0.00009 -0.00008 -0.00008 0.00006 -0.00008 0.00004 -0.00022 0.00016 -0.00001 -0.00019 -0.00005 -0.00001 0.00038 -0.00023 -0.00000 -0.00004 -0.00001 -0.00007 -0.00002 0.00013 -0.00003 -0.00005 -0.00001 -0.00002 0.00020 -0.00004 -0.00016 0.00000 -0.00003 -0.00008 -0.00001 -0.00000 0.00012 0.00002 -0.00001 -0.00040 0.00010 0.00003 0.00014 0.00054 0.00006 0.00011 -0.00000 -0.00013 0.00025 0.00008 0.00010 -0.00007 0.00007 0.00006 -0.00005 -0.00004 0.00003 0.00059 0.00022 -0.00009 -0.00004 -0.00017 0.00010 0.00007 0.00003 0.00005 0.00029 -0.00039 0.00024 0.00021 0.00022 0.00018 0.00017 0.00043 0.00013 0.00039 -0.00033 -0.00029 -0.00022 -0.00018 0.00029 -0.00010 -0.00032 -0.00064 -0.00085 0.00045 0.00039 0.00051 0.00031 0.00024 0.00037 -0.00056 0.00073 0.00026 -0.00054 -0.00043 -0.00045 -0.00047 -0.00045 1.93866 1.99084 1.91452 2.85467 2.74337 1.88664 3.11774 1.85137 1.81900 3.24936 3.00520 1.81995 2.81301 1.81646 1.84562 1.81750 3.36791 1.84593 1.86052 1.83728 1.83676 2.71045 2.67887 2.60388 1.91312 1.94921 1.84073 1.86472 2.01159 2.02853 1.91424 1.87726 2.15417 1.89126 1.84818 1.77558 2.15222 1.89765 1.80677 1.83708 2.75345 1.93107 1.80218 1.81168 1.85715 1.90982 1.92723 1.87855 1.94128 1.94696 2.27924 3.01166 2.99952 2.92070 2.87971 3.00276 3.06739 3.20099 3.06597 3.15893 3.32913 1.72702 -0.62735 -2.52086 1.40796 -1.13624 2.90916 0.85722 -1.38056 0.79767 2.71573 -1.27237 0.64570 2.72865 0.98658 -0.90237 -2.96997 1.42426 -1.44230 0.58261 2.73213 2.52056 -1.73771 0.41181 -2.02655 -0.16515 -2.22657 -0.43137 1.55954 1.46250 -0.58333 -2.72098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000019 0.001787 0.000396 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.286650e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 4 5 5 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 23 8 10 22 12 14 15 18 17 18 20 21 23 24 25 1.0259 1.0536 1.0131 1.5107 1.4516 0.9984 1.6499 0.9797 0.9626 1.7193 1.5904 0.9631 1.4886 0.9612 0.9767 0.9618 1.7822 0.9768 0.9846 0.9723 0.972 1.4342 1.4176 1.378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = -0.0001 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 2 2 3 6 8 8 10 2 2 4 14 14 15 3 3 17 13 4 4 20 7 7 7 23 23 24 6 1 1 1 5 7 7 7 11 11 11 13 13 13 16 16 16 18 19 19 19 22 22 22 22 22 22 23 3 8 8 9 10 22 22 4 12 12 15 18 18 17 18 18 16 20 21 21 23 24 25 24 25 25 22 109.6133 111.6833 105.4706 106.841 115.2555 116.2194 109.6765 107.5598 123.4478 108.356 105.8914 101.7253 123.2821 108.7243 103.5141 105.2569 157.7684 110.628 103.253 103.7957 106.4113 109.4206 110.4191 107.6358 111.2293 111.5508 130.5573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 1 11 5 1 1 1 11 5 2 3 4 6 8 2 3 4 6 11 16 19 23 7 11 16 19 23 5 14 7 1 5 5 14 7 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.5428 -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|-DE/DX = 0.0|-DE/DX = 0.0 171.8648 167.3461 165.0049 172.0398 175.7444 183.4015 175.6645 180.977 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 2 2 3 3 3 3 8 8 2 2 8 8 9 2 2 12 12 8 8 8 10 10 10 14 14 15 3 17 7 24 1 1 1 1 1 1 1 1 1 1 1 1 5 11 11 11 11 7 7 7 7 7 7 13 13 13 16 16 22 22 7 7 7 7 11 11 11 11 16 16 16 16 23 19 19 19 19 22 22 22 22 22 22 15 18 18 18 18 23 23 10 22 10 22 4 12 4 12 17 18 17 18 22 20 21 20 21 23 24 25 23 24 25 18 16 16 13 13 6 6 98.9369 -35.9564 -144.447 80.6597 -65.1119 166.6579 49.1072 -79.123 45.7221 155.6163 -72.8885 37.0057 156.3234 56.5329 -51.6839 -170.1303 81.653 -82.6635 33.3591 156.5103 144.3999 -99.5775 23.5736 -116.0806 -9.5042 -127.5879 -24.6849 89.3801 83.821 -33.3952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0270429219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9449,.7533,1.7962;1.4748,-.1403,1.8216;1.326,1.3856,1.0444;2.1582,-1.7991,.8792;1.4953,.1412,-2.0347;.5318,.083,-1.8934;-1.4575,.4833,.9209;-.0199,.5798,1.543;1.6319,.2122,-2.9817;-2.1668,.4188,1.566;2.2471,-1.3756,1.7791;1.9856,-2.0358,2.4247;-.9223,3.0361,-.4455;-1.3052,2.3029,.0592;-1.2581,2.9074,-1.3353;1.6487,2.2098,-.0893;1.8062,1.6132,-.8413;.8018,2.6703,-.292;1.8142,-2.3375,-.6183;1.9196,-1.5727,-1.2063;.8587,-2.4625,-.5706;-1.6412,-.519,-.157;-1.0844,.0534,-1.3368;-.918,-1.6823,.1434;-2.9715,-.794,-.3443; 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0.7247770 0.6079929 0.4950995 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.55D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -3.62401588e-01 4.75859096e-01 2.14438767e-01 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001501529 0.000579919 0.001036068 -0.001077545 0.002255421 0.000146133 -0.000453892 -0.001428986 0.001758085 0.000226071 -0.001332806 -0.000336420 0.003367610 -0.000113951 0.003698975 -0.004296722 -0.000181459 -0.000213458 0.001648989 0.004788062 0.001474567 -0.001240791 -0.000610124 -0.000736238 0.000604778 0.000248386 -0.003302513 -0.001905170 -0.000604300 0.000389703 0.001644294 0.000621480 0.000680413 0.000392082 -0.002337016 0.002192566 0.002837391 0.002462000 0.001317434 -0.001895279 -0.005044207 0.002098836 -0.001883338 0.000139205 -0.003267712 0.001312918 0.001509031 0.000533288 0.000462482 -0.001153868 -0.002385095 -0.000310917 0.001008135 -0.000864852 0.002516716 -0.000582943 0.000905970 0.000349903 0.002152508 -0.002754685 -0.005422649 -0.000258241 0.000331653 -0.002832732 0.001210146 0.002193926 0.004857102 0.004310843 -0.006444505 0.007202390 -0.006647163 0.001256049 -0.007605221 -0.000990072 0.000291809 0.007605221 0.002585609 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.031892729758 -860.031892951486 -0.000000221729 -860.031892947597 0.000000003889 -860.031892957181 -0.000000009584 -860.031892957210 -0.000000000030 -860.031892957209 0.000000000001 -860.031892957 6 8.574118964522e+02 -3.686023382544e+03 1.145617724322e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT14965.100S Mon Apr 24 23:09:28 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.683498 0.513647 0.445902 0.408360 -0.659919 0.293493 -0.910795 0.455640 0.304879 0.310230 -0.679063 0.274987 -0.571892 0.324972 0.262642 -0.671636 0.361503 0.397757 -0.570759 0.328374 0.286909 0.990623 -0.484175 -0.423710 -0.304471 -0.00000 -24.65378 -24.64525 -24.63458 -19.19370 -19.16887 -19.15483 -19.15006 -19.14926 -19.14483 -19.13601 -6.86219 -1.20197 -1.16095 -1.15492 -1.10020 -1.05888 -1.04777 -1.04112 -1.03468 -1.02431 -1.02241 -0.61054 -0.59518 -0.59112 -0.57865 -0.57071 -0.56514 -0.55483 -0.54763 -0.52700 -0.50830 -0.50119 -0.46469 -0.45014 -0.44276 -0.43063 -0.42641 -0.42162 -0.41592 -0.40879 -0.39848 -0.39315 -0.39204 -0.37045 -0.36704 -0.36104 -0.35670 -0.35135 -0.34477 -0.33699 -0.33293 -0.02364 0.00144 0.00860 0.02961 0.04332 0.06226 0.07068 0.07883 0.08264 0.10114 0.10877 0.11932 0.12221 0.12899 0.13319 0.13434 0.14308 0.14850 0.15367 0.16359 0.17254 0.17711 0.18934 0.19378 0.19998 0.20683 0.21363 0.21723 0.22179 0.22271 0.23181 0.23577 0.24646 0.25163 0.25557 0.25835 0.27367 0.27612 0.27821 0.28655 0.29097 0.29211 0.30133 0.30688 0.31372 0.31947 0.32466 0.33637 0.34181 0.35263 0.37305 0.38216 0.39896 0.40183 0.40729 0.43087 0.45385 0.46545 0.47565 0.47688 0.49835 0.49992 0.51387 0.52268 0.52801 0.53499 0.54028 0.54843 0.55474 0.56101 0.57953 0.58370 0.59774 0.60205 0.62041 0.62316 0.63698 0.65110 0.67129 0.76599 0.92144 0.93065 0.93231 0.94111 0.96186 0.97293 0.97474 0.98129 0.99615 1.00296 1.02109 1.02425 1.02940 1.03044 1.05062 1.06449 1.07529 1.07637 1.08459 1.10630 1.12101 1.14679 1.17069 1.18075 1.23954 1.25229 1.27570 1.27986 1.28196 1.29448 1.30561 1.31760 1.31858 1.33113 1.34583 1.36817 1.37367 1.37888 1.38943 1.41045 1.41253 1.42895 1.42993 1.43590 1.45529 1.45819 1.47623 1.48670 1.49439 1.50137 1.51431 1.52610 1.53298 1.55082 1.57207 1.57640 1.59763 1.61825 1.65500 1.66883 1.68765 1.70411 1.72293 1.73539 1.76530 1.78307 1.80785 1.82612 1.87695 1.97899 1.99985 2.00602 2.02574 2.02910 2.05610 2.09342 2.10485 2.17186 2.18189 2.20659 2.21502 2.23218 2.25003 2.27344 2.30451 2.36000 2.37842 2.39204 2.41108 2.45617 2.48303 2.49198 2.51395 2.61581 2.65231 2.65980 2.68637 2.70185 2.70570 2.74252 2.74775 2.78327 2.83044 2.85246 3.04558 3.06920 3.08432 3.09316 3.11017 3.11784 3.12207 3.12971 3.16539 3.17368 3.17653 3.19383 3.22501 3.25389 3.28073 3.28495 3.30160 3.30874 3.33669 3.34312 3.48589 3.55844 3.64311 3.68364 3.69826 3.70652 3.74173 3.78940 3.80379 3.80775 3.81342 3.82502 3.83412 3.84131 3.87198 3.87878 3.88572 3.89332 3.89544 3.90593 3.91754 3.93061 3.95999 3.98960 4.08904 4.23486 4.24797 4.35964 4.65870 4.66484 4.93579 4.96476 4.98983 5.00639 5.01553 5.06660 5.11327 5.28423 5.31835 5.35994 5.38415 5.39874 5.44284 5.54550 5.62362 5.64471 5.64691 5.66478 5.66753 5.72309 5.78457 6.31842 6.33415 6.36180 6.39186 6.42343 6.47619 6.48290 6.63053 6.67410 14.54826 49.83882 49.86919 49.88109 49.88942 49.92411 49.93436 49.95169 66.83031 66.84236 66.85636 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.643792 0.498689 0.436804 0.404496 -0.656871 0.290850 -0.923103 0.454027 0.306000 0.321869 -0.696488 0.291151 -0.624046 0.356865 0.272634 -0.643203 0.361831 0.371878 -0.567541 0.317998 0.284140 1.014113 -0.476765 -0.445717 -0.305820 -0.00000 -3.62187069e-01 6.47159918e-01 1.59921014e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9206 1.6449 0.4065 1.9283 -68.8754 -81.0907 -52.3097 9.6757 3.4842 10.1219 -1.4501 -13.6654 15.1155 9.6757 3.4842 10.1219 3.7522 -13.4843 28.0139 -3.0343 8.5379 -20.7982 -3.9997 -0.3090 8.8462 -5.3112 -1237.4471 -1106.9843 -439.0627 100.7558 92.6592 33.2841 30.9527 -13.8907 67.9459 -405.8757 -261.5782 -260.4659 78.2393 45.8082 -0.8049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.031893 4.909E-9 2.017E-5 -6.8703828,-4.8878724,11.7582553,-6.6853004,-4.1240968,-8.0033896 C01 [X(B1F3H14O7)] 0.6189511 0.4329997 -0.0705757 0.000007908 0.000006580 -0.000006318 0.000003506 -0.000010719 -0.000001894 -0.000000637 -0.000002128 0.000019958 0.000004562 -0.000006890 -0.000006327 -0.000011960 0.000006284 0.000006227 0.000022674 -0.000003524 -0.000012067 -0.000008455 -0.000028647 -0.000016992 -0.000011112 0.000007239 -0.000005232 -0.000004291 0.000001618 0.000003578 0.000012842 0.000009308 0.000003045 -0.000002399 -0.000007858 -0.000006674 -0.000000932 0.000009037 -0.000002283 0.000010663 -0.000011757 0.000002821 0.000002964 0.000016104 -0.000010289 -0.000015816 -0.000007957 0.000006756 -0.000010350 -0.000014523 -0.000007145 -0.000001977 0.000005689 0.000003471 0.000004227 0.000009071 -0.000004207 -0.000000875 0.000037606 0.000013820 -0.000002895 -0.000018537 0.000000004 0.000019577 -0.000010694 -0.000008247 -0.000066037 -0.000050431 0.000086833 0.000009611 0.000020628 -0.000051082 -0.000021617 0.000029928 -0.000000051 0.000060821 0.000014572 -0.000007706 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9002,.7156,1.8101;1.4461,-.1475,1.9075;1.3121,1.31,1.0439;2.2037,-1.8088,.9826;1.4677,.1238,-2.1004;.4924,.077,-2.0199;-1.4824,.4989,.8266;-.0523,.5255,1.5221;1.6669,.1951,-3.0394;-2.2326,.4821,1.4303;2.3521,-1.3554,1.8596;2.3768,-2.0268,2.5471;-.8729,3.0044,-.3393;-1.2667,2.1711,-.0163;-1.351,3.2273,-1.1436;1.6829,2.1042,-.1133;1.8027,1.5078,-.8776;.8666,2.6179,-.3109;1.7133,-2.2676,-.5245;1.8689,-1.5548,-1.1671;.7452,-2.2995,-.4437;-1.6755,-.52,-.2413;-1.1262,.0416,-1.4412;-.9241,-1.6804,.0729;-3.0141,-.8095,-.3932; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF17 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9002,.7156,1.8101;1.4461,-.1475,1.9075;1.3121,1.31,1.0439;2.2037,-1.8088,.9826;1.4677,.1238,-2.1004;.4924,.077,-2.0199;-1.4824,.4989,.8266;-.0523,.5255,1.5221;1.6669,.1951,-3.0394;-2.2326,.4821,1.4303;2.3521,-1.3554,1.8596;2.3768,-2.0268,2.5471;-.8729,3.0044,-.3393;-1.2667,2.1711,-.0163;-1.351,3.2273,-1.1436;1.6829,2.1042,-.1133;1.8027,1.5078,-.8776;.8666,2.6179,-.3109;1.7133,-2.2676,-.5245;1.8689,-1.5548,-1.1671;.7452,-2.2995,-.4437;-1.6755,-.52,-.2413;-1.1262,.0416,-1.4412;-.9241,-1.6804,.0729;-3.0141,-.8095,-.3932; Optimization 7H2O-BF3/ CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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/7H2O/7H2O-BF3/gas/CONF17/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 4 5 5 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 23 8 10 22 12 14 15 18 17 18 20 21 23 24 25 1.0259 1.0536 1.0131 1.5107 1.4516 0.9984 1.6499 0.9797 0.9626 1.7193 1.5904 0.9631 1.4886 0.9612 0.9767 0.9618 1.7822 0.9768 0.9846 0.9723 0.972 1.4342 1.4176 1.378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 8 8 10 2 2 4 14 14 15 3 3 17 13 4 4 20 7 7 7 23 23 24 6 1 1 1 5 7 7 7 11 11 11 13 13 13 16 16 16 18 19 19 19 22 22 22 22 22 22 23 3 8 8 9 10 22 22 4 12 12 15 18 18 17 18 18 16 20 21 21 23 24 25 24 25 25 22 109.6133 111.6833 105.4706 106.841 115.2555 116.2194 109.6765 107.5598 123.4478 108.356 105.8914 101.7253 123.2821 108.7243 103.5141 105.2569 157.7684 110.628 103.253 103.7957 106.4113 109.4206 110.4191 107.6358 111.2293 111.5508 130.5573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 1 11 5 1 1 1 11 5 1 2 3 4 6 8 2 3 4 6 8 11 16 19 23 7 11 16 19 23 7 5 14 7 1 5 5 14 7 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.5428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.8648 167.3461 165.0049 172.0398 175.7444 183.4015 175.6645 180.977 190.7678 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 2 3 3 3 3 8 8 2 2 8 8 9 2 2 12 12 8 8 8 10 10 10 14 14 15 3 17 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 11 11 11 11 7 7 7 7 7 7 13 13 13 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 23 19 19 19 19 22 22 22 22 22 22 15 18 18 18 18 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 22 20 21 20 21 23 24 25 23 24 25 18 16 16 13 13 6 6 6 98.9369 -35.9564 -144.447 80.6597 -65.1119 166.6579 49.1072 -79.123 45.7221 155.6163 -72.8885 37.0057 156.3234 56.5329 -51.6839 -170.1303 81.653 -82.6635 33.3591 156.5103 144.3999 -99.5775 23.5736 -116.0806 -9.5042 -127.5879 -24.6849 89.3801 83.821 -33.3952 -155.8746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00100 0.00184 0.00221 0.00354 0.00503 0.00667 0.00693 0.00739 0.00957 0.01128 0.01261 0.01320 0.01479 0.01569 0.01844 0.02055 0.02154 0.02268 0.02493 0.02703 0.03048 0.03220 0.03338 0.03825 0.04173 0.04484 0.04735 0.04935 0.05342 0.05696 0.06145 0.06413 0.07066 0.07459 0.08208 0.09107 0.09647 0.10508 0.11094 0.12859 0.13817 0.15148 0.16797 0.17572 0.22765 0.25566 0.26585 0.28898 0.32009 0.33460 0.38527 0.38741 0.40247 0.43318 0.45916 0.46496 0.47183 0.47923 0.49627 0.49773 0.53506 0.53922 0.54173 0.54322 0.95045 1.06829 1.65340 2.28305 Angle between quadratic step and forces= 77.20 degrees. 1 2 0.00080809 0.00000099 0.00000064 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 1.93860 1.99092 1.91448 2.85489 2.74320 1.88665 3.11793 1.85142 1.81901 3.24898 3.00543 1.81995 2.81304 1.81648 1.84568 1.81752 3.36778 1.84595 1.86057 1.83729 1.83677 2.71025 2.67891 2.60404 1.91311 1.94924 1.84081 1.86473 2.01159 2.02841 1.91422 1.87727 2.15457 1.89117 1.84815 1.77544 2.15168 1.89760 1.80666 1.83708 2.75358 1.93082 1.80210 1.81158 1.85723 1.90975 1.92718 1.87860 1.94132 1.94693 2.27865 3.01144 2.99961 2.92074 2.87988 3.00266 3.06732 3.20096 3.06592 3.15864 3.32953 1.72677 -0.62756 -2.52107 1.40778 -1.13642 2.90873 0.85708 -1.38096 0.79800 2.71602 -1.27214 0.64587 2.72836 0.98668 -0.90205 -2.96933 1.42511 -1.44275 0.58223 2.73162 2.52025 -1.73796 0.41144 -2.02599 -0.16588 -2.22683 -0.43083 1.55998 1.46295 -0.58286 -2.72053 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00006 -0.00004 -0.00006 -0.00002 0.00004 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00005 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00003 -0.00001 0.00004 -0.00002 0.00002 -0.00006 0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 -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 0.00016 -0.00033 0.00011 -0.00045 0.00086 0.00004 -0.00060 -0.00003 -0.00001 0.00023 -0.00058 -0.00002 -0.00009 -0.00001 -0.00005 -0.00001 0.00061 -0.00002 -0.00008 -0.00002 -0.00005 0.00036 -0.00017 -0.00021 -0.00006 -0.00000 -0.00008 -0.00002 -0.00017 -0.00004 0.00027 -0.00004 -0.00061 0.00002 -0.00004 0.00003 0.00173 0.00008 0.00038 -0.00010 -0.00076 0.00080 0.00010 0.00014 -0.00009 -0.00001 0.00014 -0.00004 -0.00017 0.00015 0.00071 0.00032 -0.00015 -0.00009 -0.00013 0.00015 -0.00011 0.00038 0.00017 0.00047 -0.00048 0.00105 0.00103 0.00097 0.00096 0.00038 0.00092 0.00036 0.00090 -0.00020 -0.00017 0.00003 0.00005 0.00142 -0.00048 -0.00091 -0.00140 -0.00183 -0.00016 -0.00026 0.00002 -0.00014 -0.00023 0.00004 -0.00111 0.00054 -0.00044 -0.00090 -0.00069 -0.00102 -0.00094 -0.00100 0.00016 -0.00033 0.00011 -0.00045 0.00086 0.00004 -0.00060 -0.00003 -0.00001 0.00023 -0.00058 -0.00002 -0.00009 -0.00001 -0.00005 -0.00001 0.00061 -0.00002 -0.00008 -0.00002 -0.00005 0.00036 -0.00017 -0.00021 -0.00006 -0.00000 -0.00008 -0.00002 -0.00017 -0.00004 0.00027 -0.00004 -0.00061 0.00002 -0.00004 0.00003 0.00173 0.00008 0.00038 -0.00010 -0.00076 0.00080 0.00010 0.00014 -0.00009 -0.00001 0.00014 -0.00004 -0.00017 0.00015 0.00071 0.00032 -0.00015 -0.00009 -0.00013 0.00015 -0.00011 0.00038 0.00017 0.00047 -0.00048 0.00105 0.00103 0.00097 0.00096 0.00038 0.00092 0.00036 0.00090 -0.00020 -0.00017 0.00003 0.00005 0.00142 -0.00048 -0.00091 -0.00140 -0.00183 -0.00016 -0.00026 0.00002 -0.00014 -0.00023 0.00004 -0.00111 0.00054 -0.00044 -0.00090 -0.00069 -0.00102 -0.00094 -0.00100 1.93876 1.99059 1.91459 2.85443 2.74407 1.88669 3.11733 1.85138 1.81900 3.24921 3.00485 1.81993 2.81296 1.81647 1.84563 1.81751 3.36839 1.84593 1.86049 1.83726 1.83672 2.71061 2.67874 2.60383 1.91305 1.94924 1.84073 1.86471 2.01142 2.02837 1.91448 1.87724 2.15397 1.89119 1.84811 1.77547 2.15341 1.89768 1.80705 1.83698 2.75281 1.93162 1.80221 1.81172 1.85714 1.90974 1.92731 1.87856 1.94115 1.94708 2.27936 3.01176 2.99946 2.92065 2.87975 3.00281 3.06720 3.20134 3.06609 3.15912 3.32905 1.72782 -0.62653 -2.52010 1.40873 -1.13603 2.90965 0.85745 -1.38005 0.79780 2.71585 -1.27212 0.64592 2.72978 0.98621 -0.90297 -2.97073 1.42328 -1.44291 0.58197 2.73163 2.52012 -1.73819 0.41147 -2.02710 -0.16534 -2.22727 -0.43174 1.55929 1.46193 -0.58380 -2.72152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000019 0.003421 0.000808 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.082824e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 822.9887899893 25 25 25 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) -0.0269211759 0.000000 1.025863 0.000000 1.053551 1.699397 0.000000 2.959048 2.046750 3.244214 0.000000 3.995494 4.017161 3.364177 3.712332 0.000000 3.904200 4.047799 3.402792 3.936935 0.979728 0.000000 2.586645 3.187799 2.917908 4.351586 4.172662 3.490063 0.000000 1.013100 1.687235 1.644920 3.290785 3.948966 3.611606 1.590406 0.000000 4.937256 4.963728 4.247644 4.525502 0.962578 1.559765 4.995684 4.885963 0.000000 3.164365 3.762585 3.660550 5.012878 5.127016 4.415153 0.963075 2.182637 5.938606 0.000000 2.529762 1.510741 2.975123 0.998372 4.318836 4.534459 4.382820 3.071375 5.184062 4.957916 0.000000 3.200677 2.192519 3.811460 1.589078 5.201054 5.369771 4.922633 3.669552 6.053928 5.365507 0.961239 0.000000 3.605914 4.512290 3.091741 5.863413 4.108269 3.641228 2.829978 3.206772 4.651248 3.367844 5.851911 6.648728 0.000000 3.185870 4.054187 2.918227 5.374060 4.001463 3.390297 1.885031 2.559192 4.652973 2.424491 5.389972 6.121177 0.976693 0.000000 4.483361 5.340611 3.943768 6.520589 4.300257 3.753760 3.367990 4.011493 4.679395 3.864977 6.613166 7.424506 0.961791 1.547062 0.000000 2.497994 3.034729 1.451641 4.096701 2.813681 3.026896 3.671435 2.859665 3.493922 4.510531 4.038429 4.962252 2.719169 2.952008 3.395229 0.000000 2.943730 3.259438 1.992958 3.823671 1.876926 2.251435 3.835877 3.188182 2.532846 4.760452 3.999029 4.954941 3.112654 3.256247 3.601842 0.976837 0.000000 2.849272 3.592285 1.935103 4.801665 3.127935 3.084943 3.361809 2.929565 3.735713 4.147065 4.765006 5.658809 1.782152 2.199421 2.445880 0.984570 1.558769 0.000000 3.874354 3.237431 3.926785 1.649940 2.874503 3.037098 4.437479 3.886815 3.520207 5.191549 2.631394 3.151634 5.875140 5.370351 6.321969 4.391167 3.792916 4.962911 0.000000 3.867413 3.407772 3.661368 2.190401 1.962106 2.298887 4.407275 3.905248 2.570690 5.264820 3.071574 3.778380 5.384236 5.003912 5.765190 3.812273 3.076977 4.375993 0.972251 0.000000 3.767562 3.263579 3.944973 2.098176 3.023129 2.862895 3.795661 3.532894 3.716229 4.485181 2.962951 3.417809 5.546308 4.921077 5.952315 4.514546 3.975206 4.920714 0.971978 1.529937 0.000000 3.516942 3.807949 3.731773 4.266902 3.708126 2.866959 1.488599 2.614817 4.417278 2.027036 4.618836 5.144566 3.616008 2.731229 3.868054 4.263970 4.076078 4.038961 3.823347 3.806678 3.011207 0.000000 3.889921 4.226900 3.705390 4.515164 2.677590 1.719287 2.340777 3.188841 3.221679 3.108671 4.994631 5.697026 3.171261 2.566087 3.207492 3.729452 3.323520 3.447614 3.773001 3.405070 3.158817 1.434202 0.000000 3.476583 3.366562 3.858201 3.259942 3.701226 3.078080 2.372528 2.779595 4.462872 2.868969 3.745963 4.139810 4.703192 3.867678 5.074182 4.599355 4.301546 4.672140 2.767262 3.058536 1.853902 1.417616 2.301850 0.000000 4.743645 5.062133 5.027290 5.487854 4.885933 3.965826 2.355021 3.771312 5.470271 2.367305 5.845529 6.260127 4.374244 3.475527 4.430026 5.534445 5.367145 5.178190 4.948914 4.999875 4.044168 1.377998 2.321007 2.311630 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9477,.9897,-1.687;-1.796,.4227,-1.5807;-.8982,1.7009,-.9113;-2.9059,-.7867,-.358;-.7623,.6834,2.2925;.0664,.2443,2.0088;1.3148,-.1752,-1.2232;-.1088,.4293,-1.5938;-.6895,.8303,3.241;1.832,-.4958,-1.9697;-3.0659,-.313,-1.2222;-3.5149,-.9172,-1.82;2.0372,2.3631,-.2014;1.9819,1.4413,-.5194;2.7395,2.3734,.4556;-.6411,2.5784,.2162;-.8023,2.0829,1.0424;.3332,2.7164,.1828;-2.2957,-1.4037,1.0453;-2.0011,-.6885,1.6343;-1.4677,-1.8262,.7615;1.3363,-1.1836,-.1284;1.3533,-.4461,1.1015;.1372,-1.939,-.1597;2.4468,-1.9917,-.241; 0.7247770 0.6079929 0.4950995 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= 326 RedAO= T EigKep= 1.55D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031892957189 -860.031892957 1 8.574118999949e+02 -3.686023397189e+03 1.145617735424e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.58D+01 1.08D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.24D+00 1.93D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.87D-02 1.28D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.22D-04 9.44D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.33D-07 4.93D-05. 50 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.08D-10 1.14D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.70D-13 4.62D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.94D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 430 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.519 1.977 73.198 0.318 2.479 73.550 91.690 0.927 86.165 0.645 4.241 89.955 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3887S Mon Apr 24 23:17:37 2023 -24.65378 -24.64525 -24.63458 -19.19370 -19.16887 -19.15483 -19.15006 -19.14926 -19.14483 -19.13601 -6.86219 -1.20197 -1.16095 -1.15492 -1.10020 -1.05888 -1.04777 -1.04112 -1.03468 -1.02431 -1.02241 -0.61054 -0.59518 -0.59112 -0.57865 -0.57071 -0.56514 -0.55483 -0.54763 -0.52700 -0.50830 -0.50119 -0.46469 -0.45014 -0.44276 -0.43063 -0.42641 -0.42162 -0.41592 -0.40879 -0.39848 -0.39315 -0.39204 -0.37045 -0.36704 -0.36104 -0.35670 -0.35135 -0.34477 -0.33699 -0.33293 -0.02364 0.00144 0.00860 0.02961 0.04332 0.06226 0.07068 0.07883 0.08264 0.10114 0.10877 0.11932 0.12221 0.12899 0.13319 0.13434 0.14308 0.14850 0.15367 0.16359 0.17254 0.17711 0.18934 0.19378 0.19998 0.20683 0.21363 0.21723 0.22179 0.22271 0.23181 0.23577 0.24646 0.25163 0.25557 0.25835 0.27367 0.27612 0.27821 0.28655 0.29097 0.29211 0.30133 0.30688 0.31372 0.31947 0.32466 0.33637 0.34181 0.35263 0.37305 0.38216 0.39896 0.40183 0.40729 0.43087 0.45385 0.46545 0.47565 0.47688 0.49835 0.49992 0.51387 0.52268 0.52801 0.53499 0.54028 0.54843 0.55474 0.56101 0.57953 0.58370 0.59774 0.60205 0.62041 0.62316 0.63698 0.65110 0.67129 0.76599 0.92144 0.93065 0.93231 0.94111 0.96186 0.97293 0.97474 0.98129 0.99615 1.00296 1.02109 1.02425 1.02940 1.03044 1.05062 1.06449 1.07529 1.07637 1.08459 1.10630 1.12101 1.14679 1.17069 1.18075 1.23954 1.25229 1.27570 1.27986 1.28196 1.29448 1.30561 1.31760 1.31858 1.33113 1.34583 1.36817 1.37367 1.37888 1.38943 1.41045 1.41253 1.42895 1.42993 1.43590 1.45529 1.45819 1.47623 1.48670 1.49439 1.50137 1.51431 1.52610 1.53298 1.55082 1.57207 1.57640 1.59763 1.61825 1.65500 1.66883 1.68765 1.70411 1.72293 1.73539 1.76530 1.78307 1.80785 1.82612 1.87695 1.97899 1.99985 2.00602 2.02574 2.02910 2.05610 2.09342 2.10485 2.17186 2.18189 2.20659 2.21502 2.23218 2.25003 2.27344 2.30451 2.36000 2.37842 2.39204 2.41108 2.45617 2.48303 2.49198 2.51395 2.61581 2.65231 2.65980 2.68637 2.70185 2.70570 2.74252 2.74775 2.78327 2.83044 2.85246 3.04558 3.06920 3.08432 3.09316 3.11017 3.11784 3.12207 3.12971 3.16539 3.17368 3.17653 3.19383 3.22501 3.25389 3.28073 3.28495 3.30160 3.30874 3.33669 3.34312 3.48589 3.55844 3.64311 3.68364 3.69826 3.70652 3.74173 3.78940 3.80379 3.80775 3.81342 3.82502 3.83412 3.84131 3.87198 3.87878 3.88572 3.89332 3.89544 3.90593 3.91754 3.93061 3.95999 3.98960 4.08904 4.23486 4.24797 4.35964 4.65870 4.66484 4.93579 4.96476 4.98983 5.00639 5.01553 5.06660 5.11327 5.28423 5.31835 5.35994 5.38415 5.39874 5.44284 5.54550 5.62362 5.64471 5.64691 5.66478 5.66753 5.72309 5.78457 6.31842 6.33415 6.36180 6.39186 6.42343 6.47619 6.48290 6.63053 6.67410 14.54826 49.83882 49.86919 49.88109 49.88942 49.92411 49.93436 49.95169 66.83031 66.84236 66.85636 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.643792 0.498689 0.436804 0.404496 -0.656871 0.290850 -0.923103 0.454027 0.306000 0.321869 -0.696488 0.291151 -0.624046 0.356865 0.272634 -0.643203 0.361831 0.371878 -0.567541 0.317998 0.284140 1.014113 -0.476765 -0.445717 -0.305820 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.745728 -0.060021 -0.601234 -0.000841 0.005453 0.090505 0.034598 1.014113 -0.476765 -0.445717 -0.305820 0.00000 -3.62187123e-01 6.47159982e-01 1.59920981e-01 7.95190858e+01 1.97739418e+00 7.31975457e+01 3.18029944e-01 2.47861065e+00 7.35496046e+01 -5.3850 -3.4749 -0.8401 0.0001 0.0004 0.0004 40.7011 49.0198 56.3574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 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0.000006287 0.000006218 0.000022710 -0.000003523 -0.000012078 -0.000008432 -0.000028611 -0.000016961 -0.000011122 0.000007232 -0.000005245 -0.000004299 0.000001616 0.000003598 0.000012828 0.000009310 0.000003059 -0.000002408 -0.000007844 -0.000006684 -0.000000933 0.000009030 -0.000002275 0.000010653 -0.000011786 0.000002803 0.000002968 0.000016142 -0.000010307 -0.000015805 -0.000007966 0.000006786 -0.000010298 -0.000014507 -0.000007124 -0.000001979 0.000005662 0.000003450 0.000004178 0.000009087 -0.000004209 -0.000000866 0.000037592 0.000013820 -0.000002894 -0.000018525 -0.000000001 0.000019566 -0.000010691 -0.000008240 -0.000066055 -0.000050461 0.000086830 0.000009620 0.000020649 -0.000051120 -0.000021602 0.000029903 -0.000000043 0.000060802 0.000014568 -0.000007708 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9002,.7156,1.8101;1.4461,-.1475,1.9075;1.3121,1.31,1.0439;2.2037,-1.8088,.9826;1.4677,.1238,-2.1004;.4924,.077,-2.0199;-1.4824,.4989,.8266;-.0523,.5255,1.5221;1.6669,.1951,-3.0394;-2.2326,.4821,1.4303;2.3521,-1.3554,1.8596;2.3768,-2.0268,2.5471;-.8729,3.0044,-.3393;-1.2667,2.1711,-.0163;-1.351,3.2273,-1.1436;1.6829,2.1042,-.1133;1.8027,1.5078,-.8776;.8666,2.6179,-.3109;1.7133,-2.2676,-.5245;1.8689,-1.5548,-1.1671;.7452,-2.2995,-.4437;-1.6755,-.52,-.2413;-1.1262,.0416,-1.4412;-.9241,-1.6804,.0729;-3.0141,-.8095,-.3932; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9002,.7156,1.8101;1.4461,-.1475,1.9075;1.3121,1.31,1.0439;2.2037,-1.8088,.9826;1.4677,.1238,-2.1004;.4924,.077,-2.0199;-1.4824,.4989,.8266;-.0523,.5255,1.5221;1.6669,.1951,-3.0394;-2.2326,.4821,1.4303;2.3521,-1.3554,1.8596;2.3768,-2.0268,2.5471;-.8729,3.0044,-.3393;-1.2667,2.1711,-.0163;-1.351,3.2273,-1.1436;1.6829,2.1042,-.1133;1.8027,1.5078,-.8776;.8666,2.6179,-.3109;1.7133,-2.2676,-.5245;1.8689,-1.5548,-1.1671;.7452,-2.2995,-.4437;-1.6755,-.52,-.2413;-1.1262,.0416,-1.4412;-.9241,-1.6804,.0729;-3.0141,-.8095,-.3932; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 337 A 326 A 326 508 337 51 51 822.9887899893 25 25 25 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) -0.0269211759 0.000000 1.025863 0.000000 1.053551 1.699397 0.000000 2.959048 2.046750 3.244214 0.000000 3.995494 4.017161 3.364177 3.712332 0.000000 3.904200 4.047799 3.402792 3.936935 0.979728 0.000000 2.586645 3.187799 2.917908 4.351586 4.172662 3.490063 0.000000 1.013100 1.687235 1.644920 3.290785 3.948966 3.611606 1.590406 0.000000 4.937256 4.963728 4.247644 4.525502 0.962578 1.559765 4.995684 4.885963 0.000000 3.164365 3.762585 3.660550 5.012878 5.127016 4.415153 0.963075 2.182637 5.938606 0.000000 2.529762 1.510741 2.975123 0.998372 4.318836 4.534459 4.382820 3.071375 5.184062 4.957916 0.000000 3.200677 2.192519 3.811460 1.589078 5.201054 5.369771 4.922633 3.669552 6.053928 5.365507 0.961239 0.000000 3.605914 4.512290 3.091741 5.863413 4.108269 3.641228 2.829978 3.206772 4.651248 3.367844 5.851911 6.648728 0.000000 3.185870 4.054187 2.918227 5.374060 4.001463 3.390297 1.885031 2.559192 4.652973 2.424491 5.389972 6.121177 0.976693 0.000000 4.483361 5.340611 3.943768 6.520589 4.300257 3.753760 3.367990 4.011493 4.679395 3.864977 6.613166 7.424506 0.961791 1.547062 0.000000 2.497994 3.034729 1.451641 4.096701 2.813681 3.026896 3.671435 2.859665 3.493922 4.510531 4.038429 4.962252 2.719169 2.952008 3.395229 0.000000 2.943730 3.259438 1.992958 3.823671 1.876926 2.251435 3.835877 3.188182 2.532846 4.760452 3.999029 4.954941 3.112654 3.256247 3.601842 0.976837 0.000000 2.849272 3.592285 1.935103 4.801665 3.127935 3.084943 3.361809 2.929565 3.735713 4.147065 4.765006 5.658809 1.782152 2.199421 2.445880 0.984570 1.558769 0.000000 3.874354 3.237431 3.926785 1.649940 2.874503 3.037098 4.437479 3.886815 3.520207 5.191549 2.631394 3.151634 5.875140 5.370351 6.321969 4.391167 3.792916 4.962911 0.000000 3.867413 3.407772 3.661368 2.190401 1.962106 2.298887 4.407275 3.905248 2.570690 5.264820 3.071574 3.778380 5.384236 5.003912 5.765190 3.812273 3.076977 4.375993 0.972251 0.000000 3.767562 3.263579 3.944973 2.098176 3.023129 2.862895 3.795661 3.532894 3.716229 4.485181 2.962951 3.417809 5.546308 4.921077 5.952315 4.514546 3.975206 4.920714 0.971978 1.529937 0.000000 3.516942 3.807949 3.731773 4.266902 3.708126 2.866959 1.488599 2.614817 4.417278 2.027036 4.618836 5.144566 3.616008 2.731229 3.868054 4.263970 4.076078 4.038961 3.823347 3.806678 3.011207 0.000000 3.889921 4.226900 3.705390 4.515164 2.677590 1.719287 2.340777 3.188841 3.221679 3.108671 4.994631 5.697026 3.171261 2.566087 3.207492 3.729452 3.323520 3.447614 3.773001 3.405070 3.158817 1.434202 0.000000 3.476583 3.366562 3.858201 3.259942 3.701226 3.078080 2.372528 2.779595 4.462872 2.868969 3.745963 4.139810 4.703192 3.867678 5.074182 4.599355 4.301546 4.672140 2.767262 3.058536 1.853902 1.417616 2.301850 0.000000 4.743645 5.062133 5.027290 5.487854 4.885933 3.965826 2.355021 3.771312 5.470271 2.367305 5.845529 6.260127 4.374244 3.475527 4.430026 5.534445 5.367145 5.178190 4.948914 4.999875 4.044168 1.377998 2.321007 2.311630 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9477,.9897,-1.687;-1.796,.4227,-1.5807;-.8982,1.7009,-.9113;-2.9059,-.7867,-.358;-.7623,.6834,2.2925;.0664,.2443,2.0088;1.3148,-.1752,-1.2232;-.1088,.4293,-1.5938;-.6895,.8303,3.241;1.832,-.4958,-1.9697;-3.0659,-.313,-1.2222;-3.5149,-.9172,-1.82;2.0372,2.3631,-.2014;1.9819,1.4413,-.5194;2.7395,2.3734,.4556;-.6411,2.5784,.2162;-.8023,2.0829,1.0424;.3332,2.7164,.1828;-2.2957,-1.4037,1.0453;-2.0011,-.6885,1.6343;-1.4677,-1.8262,.7615;1.3363,-1.1836,-.1284;1.3533,-.4461,1.1015;.1372,-1.939,-.1597;2.4468,-1.9917,-.241; 0.7247770 0.6079929 0.4950995 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= 326 RedAO= T EigKep= 1.55D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031892957215 -860.031892957 1 8.574118957952e+02 -3.686023397036e+03 1.145617739471e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT45.200S Mon Apr 24 23:17:43 2023 -24.65378 -24.64525 -24.63458 -19.19370 -19.16887 -19.15483 -19.15006 -19.14926 -19.14483 -19.13601 -6.86219 -1.20197 -1.16095 -1.15492 -1.10020 -1.05888 -1.04777 -1.04112 -1.03468 -1.02431 -1.02241 -0.61054 -0.59518 -0.59112 -0.57865 -0.57071 -0.56514 -0.55483 -0.54763 -0.52700 -0.50830 -0.50119 -0.46469 -0.45014 -0.44276 -0.43063 -0.42641 -0.42162 -0.41592 -0.40879 -0.39848 -0.39315 -0.39204 -0.37045 -0.36704 -0.36104 -0.35670 -0.35135 -0.34477 -0.33699 -0.33293 -0.02364 0.00144 0.00860 0.02961 0.04332 0.06226 0.07068 0.07883 0.08264 0.10114 0.10877 0.11932 0.12221 0.12899 0.13319 0.13434 0.14308 0.14850 0.15367 0.16359 0.17254 0.17711 0.18934 0.19378 0.19998 0.20683 0.21363 0.21723 0.22179 0.22271 0.23181 0.23577 0.24646 0.25163 0.25557 0.25835 0.27367 0.27612 0.27821 0.28655 0.29097 0.29211 0.30133 0.30688 0.31372 0.31947 0.32466 0.33637 0.34181 0.35263 0.37305 0.38216 0.39896 0.40183 0.40729 0.43087 0.45385 0.46545 0.47565 0.47688 0.49835 0.49992 0.51387 0.52268 0.52801 0.53499 0.54028 0.54843 0.55474 0.56101 0.57953 0.58370 0.59774 0.60205 0.62041 0.62316 0.63698 0.65110 0.67129 0.76599 0.92144 0.93065 0.93231 0.94111 0.96186 0.97293 0.97474 0.98129 0.99615 1.00296 1.02109 1.02425 1.02940 1.03044 1.05062 1.06449 1.07529 1.07637 1.08459 1.10630 1.12101 1.14679 1.17069 1.18075 1.23954 1.25229 1.27570 1.27986 1.28196 1.29448 1.30561 1.31760 1.31858 1.33113 1.34583 1.36817 1.37367 1.37888 1.38943 1.41045 1.41253 1.42895 1.42993 1.43590 1.45529 1.45819 1.47623 1.48670 1.49439 1.50137 1.51431 1.52610 1.53298 1.55082 1.57207 1.57640 1.59763 1.61825 1.65500 1.66883 1.68765 1.70411 1.72293 1.73539 1.76530 1.78307 1.80785 1.82612 1.87695 1.97899 1.99985 2.00602 2.02574 2.02910 2.05610 2.09342 2.10485 2.17186 2.18189 2.20659 2.21502 2.23218 2.25003 2.27344 2.30451 2.36000 2.37842 2.39204 2.41108 2.45617 2.48303 2.49198 2.51395 2.61581 2.65231 2.65980 2.68637 2.70185 2.70570 2.74252 2.74775 2.78327 2.83044 2.85246 3.04558 3.06920 3.08432 3.09316 3.11017 3.11784 3.12207 3.12971 3.16539 3.17368 3.17653 3.19383 3.22501 3.25389 3.28073 3.28495 3.30160 3.30874 3.33669 3.34312 3.48589 3.55844 3.64311 3.68364 3.69826 3.70652 3.74173 3.78940 3.80379 3.80775 3.81342 3.82502 3.83412 3.84131 3.87198 3.87878 3.88572 3.89332 3.89544 3.90593 3.91754 3.93061 3.95999 3.98960 4.08904 4.23486 4.24797 4.35964 4.65870 4.66484 4.93579 4.96476 4.98983 5.00639 5.01553 5.06660 5.11327 5.28423 5.31835 5.35994 5.38415 5.39874 5.44284 5.54550 5.62362 5.64471 5.64691 5.66478 5.66753 5.72309 5.78457 6.31842 6.33415 6.36180 6.39186 6.42343 6.47619 6.48290 6.63053 6.67410 14.54826 49.83882 49.86919 49.88109 49.88942 49.92411 49.93436 49.95169 66.83031 66.84236 66.85636 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.643792 0.498689 0.436804 0.404496 -0.656871 0.290850 -0.923103 0.454027 0.306000 0.321869 -0.696488 0.291151 -0.624046 0.356865 0.272635 -0.643203 0.361831 0.371878 -0.567540 0.317998 0.284140 1.014113 -0.476765 -0.445717 -0.305820 -0.00000 -0.9206 1.6449 0.4065 1.9283 -68.8754 -81.0907 -52.3097 9.6757 3.4842 10.1219 -1.4501 -13.6654 15.1155 9.6757 3.4842 10.1219 3.7522 -13.4843 28.0139 -3.0343 8.5379 -20.7982 -3.9997 -0.3090 8.8462 -5.3112 -1237.4471 -1106.9843 -439.0627 100.7558 92.6592 33.2841 30.9527 -13.8907 67.9459 -405.8757 -261.5782 -260.4659 78.2393 45.8082 -0.8049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.031893 RMSD=2.332e-09 Dipole=0.6189513,0.4329997,-0.0705758 Quadrupole=-6.8703823,-4.8878734,11.7582557,-6.6853007,-4.1240961,-8.0033897 PG=C01 [X(B1F3H14O7)] 0 0.9001901834 0.7155808342 1.8100659124 0 1.4460922547 -0.1474871979 1.9075306732 0 1.3121041266 1.3099517102 1.0438939506 0 2.2036533361 -1.8087514924 0.9826039587 0 1.4676908955 0.1238255031 -2.1003996096 0 0.492399365 0.0769848843 -2.0199055365 0 -1.4823791308 0.4988740383 0.8266356966 0 -0.0523399365 0.5254946982 1.5220992145 0 1.666911556 0.1950579159 -3.0394378967 0 -2.2326133638 0.4821151877 1.4302763632 0 2.3521476035 -1.3554233885 1.8596389631 0 2.3767914324 -2.0268207155 2.5470970005 0 -0.8729130489 3.0044494268 -0.339305724 0 -1.2667416986 2.1710747325 -0.0163276207 0 -1.3509869001 3.2273258498 -1.1435532543 0 1.6829158201 2.1041618 -0.1132537173 0 1.8026928748 1.5077835066 -0.8775812929 0 0.8665765753 2.6178803463 -0.3108950625 0 1.7132916401 -2.2676020059 -0.5244805983 0 1.8689357744 -1.5548237891 -1.1671268563 0 0.7452018556 -2.2995427145 -0.4437154651 0 -1.6754723531 -0.5200091268 -0.2413147461 0 -1.1261936208 0.0415987557 -1.4412418343 0 -0.9241444219 -1.6803674489 0.0728661364 0 -3.0141270479 -0.8095125591 -0.3931997165 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9002,.7156,1.8101;1.4461,-.1475,1.9075;1.3121,1.31,1.0439;2.2037,-1.8088,.9826;1.4677,.1238,-2.1004;.4924,.077,-2.0199;-1.4824,.4989,.8266;-.0523,.5255,1.5221;1.6669,.1951,-3.0394;-2.2326,.4821,1.4303;2.3521,-1.3554,1.8596;2.3768,-2.0268,2.5471;-.8729,3.0044,-.3393;-1.2667,2.1711,-.0163;-1.351,3.2273,-1.1436;1.6829,2.1042,-.1133;1.8027,1.5078,-.8776;.8666,2.6179,-.3109;1.7133,-2.2676,-.5245;1.8689,-1.5548,-1.1671;.7452,-2.2995,-.4437;-1.6755,-.52,-.2413;-1.1262,.0416,-1.4412;-.9241,-1.6804,.0729;-3.0141,-.8095,-.3932; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 337 A 326 A 326 508 337 51 51 822.9887899893 25 25 25 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) -0.0269211759 0.000000 1.025863 0.000000 1.053551 1.699397 0.000000 2.959048 2.046750 3.244214 0.000000 3.995494 4.017161 3.364177 3.712332 0.000000 3.904200 4.047799 3.402792 3.936935 0.979728 0.000000 2.586645 3.187799 2.917908 4.351586 4.172662 3.490063 0.000000 1.013100 1.687235 1.644920 3.290785 3.948966 3.611606 1.590406 0.000000 4.937256 4.963728 4.247644 4.525502 0.962578 1.559765 4.995684 4.885963 0.000000 3.164365 3.762585 3.660550 5.012878 5.127016 4.415153 0.963075 2.182637 5.938606 0.000000 2.529762 1.510741 2.975123 0.998372 4.318836 4.534459 4.382820 3.071375 5.184062 4.957916 0.000000 3.200677 2.192519 3.811460 1.589078 5.201054 5.369771 4.922633 3.669552 6.053928 5.365507 0.961239 0.000000 3.605914 4.512290 3.091741 5.863413 4.108269 3.641228 2.829978 3.206772 4.651248 3.367844 5.851911 6.648728 0.000000 3.185870 4.054187 2.918227 5.374060 4.001463 3.390297 1.885031 2.559192 4.652973 2.424491 5.389972 6.121177 0.976693 0.000000 4.483361 5.340611 3.943768 6.520589 4.300257 3.753760 3.367990 4.011493 4.679395 3.864977 6.613166 7.424506 0.961791 1.547062 0.000000 2.497994 3.034729 1.451641 4.096701 2.813681 3.026896 3.671435 2.859665 3.493922 4.510531 4.038429 4.962252 2.719169 2.952008 3.395229 0.000000 2.943730 3.259438 1.992958 3.823671 1.876926 2.251435 3.835877 3.188182 2.532846 4.760452 3.999029 4.954941 3.112654 3.256247 3.601842 0.976837 0.000000 2.849272 3.592285 1.935103 4.801665 3.127935 3.084943 3.361809 2.929565 3.735713 4.147065 4.765006 5.658809 1.782152 2.199421 2.445880 0.984570 1.558769 0.000000 3.874354 3.237431 3.926785 1.649940 2.874503 3.037098 4.437479 3.886815 3.520207 5.191549 2.631394 3.151634 5.875140 5.370351 6.321969 4.391167 3.792916 4.962911 0.000000 3.867413 3.407772 3.661368 2.190401 1.962106 2.298887 4.407275 3.905248 2.570690 5.264820 3.071574 3.778380 5.384236 5.003912 5.765190 3.812273 3.076977 4.375993 0.972251 0.000000 3.767562 3.263579 3.944973 2.098176 3.023129 2.862895 3.795661 3.532894 3.716229 4.485181 2.962951 3.417809 5.546308 4.921077 5.952315 4.514546 3.975206 4.920714 0.971978 1.529937 0.000000 3.516942 3.807949 3.731773 4.266902 3.708126 2.866959 1.488599 2.614817 4.417278 2.027036 4.618836 5.144566 3.616008 2.731229 3.868054 4.263970 4.076078 4.038961 3.823347 3.806678 3.011207 0.000000 3.889921 4.226900 3.705390 4.515164 2.677590 1.719287 2.340777 3.188841 3.221679 3.108671 4.994631 5.697026 3.171261 2.566087 3.207492 3.729452 3.323520 3.447614 3.773001 3.405070 3.158817 1.434202 0.000000 3.476583 3.366562 3.858201 3.259942 3.701226 3.078080 2.372528 2.779595 4.462872 2.868969 3.745963 4.139810 4.703192 3.867678 5.074182 4.599355 4.301546 4.672140 2.767262 3.058536 1.853902 1.417616 2.301850 0.000000 4.743645 5.062133 5.027290 5.487854 4.885933 3.965826 2.355021 3.771312 5.470271 2.367305 5.845529 6.260127 4.374244 3.475527 4.430026 5.534445 5.367145 5.178190 4.948914 4.999875 4.044168 1.377998 2.321007 2.311630 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9477,.9897,-1.687;-1.796,.4227,-1.5807;-.8982,1.7009,-.9113;-2.9059,-.7867,-.358;-.7623,.6834,2.2925;.0664,.2443,2.0088;1.3148,-.1752,-1.2232;-.1088,.4293,-1.5938;-.6895,.8303,3.241;1.832,-.4958,-1.9697;-3.0659,-.313,-1.2222;-3.5149,-.9172,-1.82;2.0372,2.3631,-.2014;1.9819,1.4413,-.5194;2.7395,2.3734,.4556;-.6411,2.5784,.2162;-.8023,2.0829,1.0424;.3332,2.7164,.1828;-2.2957,-1.4037,1.0453;-2.0011,-.6885,1.6343;-1.4677,-1.8262,.7615;1.3363,-1.1836,-.1284;1.3533,-.4461,1.1015;.1372,-1.939,-.1597;2.4468,-1.9917,-.241; 0.7247770 0.6079929 0.4950995 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= 326 RedAO= T EigKep= 1.55D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031892957216 -860.031892957 1 8.574118957952e+02 -3.686023397036e+03 1.145617739471e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.6455 162.17 0.0470 0.000 50 52 0.50883 50 54 -0.12637 51 52 0.43991 -859.750924456 2 Singlet-A 7.6516 162.04 0.0153 0.000 50 52 -0.43130 50 54 0.10340 51 52 0.51967 3 Singlet-A 7.8452 158.04 0.0233 0.000 49 52 0.67247 49 53 -0.18158 4 Singlet-A 8.0876 153.30 0.0674 0.000 46 52 0.10054 48 52 0.64950 50 52 0.10003 50 53 0.10713 5 Singlet-A 8.1703 151.75 0.0203 0.000 46 52 0.53692 46 53 0.21861 47 52 -0.30229 48 52 -0.14619 6 Singlet-A 8.2643 150.02 0.0461 0.000 46 52 0.30224 47 52 0.53144 47 54 0.20019 48 54 0.12477 51 53 -0.13000 51 54 0.14058 7 Singlet-A 8.4467 146.78 0.0018 0.000 47 52 0.14723 51 53 0.64006 51 54 -0.17220 8 Singlet-A 8.5111 145.67 0.0009 0.000 45 52 0.48837 45 53 -0.10421 50 53 -0.27155 51 53 -0.15486 51 54 -0.31634 9 Singlet-A 8.5196 145.53 0.0056 0.000 45 52 0.23547 48 52 -0.11559 49 53 0.12003 50 52 0.12190 50 53 0.54107 50 54 0.20766 51 54 -0.13410 10 Singlet-A 8.5454 145.09 0.0551 0.000 45 52 0.37728 46 52 -0.12504 51 52 -0.11213 51 54 0.52728 11 Singlet-A 8.5769 144.56 0.0058 0.000 49 52 0.18396 49 53 0.63494 49 55 0.10150 50 53 -0.11005 12 Singlet-A 8.6380 143.53 0.0043 0.000 44 52 -0.31540 50 52 0.12573 50 53 -0.27050 50 54 0.49073 50 55 -0.18557 13 Singlet-A 8.6465 143.39 0.0046 0.000 44 52 0.60392 50 53 -0.14698 50 54 0.26253 14 Singlet-A 8.8923 139.43 0.0065 0.000 47 52 0.24343 47 54 -0.35762 47 55 -0.13333 48 53 0.17406 48 54 -0.28031 49 54 0.36310 15 Singlet-A 8.9199 139.00 0.0036 0.000 47 53 -0.15577 48 53 0.64005 49 54 -0.12583 16 Singlet-A 8.9524 138.49 0.0082 0.000 47 52 -0.10061 47 54 0.23522 48 54 0.25371 49 54 0.57229 17 Singlet-A 9.0427 137.11 0.0136 0.000 46 52 -0.23599 46 53 0.54571 46 55 -0.10665 47 53 -0.20393 48 53 -0.14350 18 Singlet-A 9.1124 136.06 0.0112 0.000 46 53 0.11607 47 54 -0.35722 48 54 0.45926 50 54 0.17768 50 55 0.23574 19 Singlet-A 9.1572 135.40 0.0028 0.000 45 53 0.18276 46 53 0.19244 47 53 0.61035 48 53 0.11362 51 55 0.10769 20 Singlet-A 9.1988 134.78 0.0401 0.000 42 52 0.36657 43 52 0.50490 44 53 0.14061 50 55 0.18507 PT3357.500S Mon Apr 24 23:24:44 2023 -24.65378 -24.64525 -24.63458 -19.19370 -19.16887 -19.15483 -19.15006 -19.14926 -19.14483 -19.13601 -6.86219 -1.20197 -1.16095 -1.15492 -1.10020 -1.05888 -1.04777 -1.04112 -1.03468 -1.02431 -1.02241 -0.61054 -0.59518 -0.59112 -0.57865 -0.57071 -0.56514 -0.55483 -0.54763 -0.52700 -0.50830 -0.50119 -0.46469 -0.45014 -0.44276 -0.43063 -0.42641 -0.42162 -0.41592 -0.40879 -0.39848 -0.39315 -0.39204 -0.37045 -0.36704 -0.36104 -0.35670 -0.35135 -0.34477 -0.33699 -0.33293 -0.02364 0.00144 0.00860 0.02961 0.04332 0.06226 0.07068 0.07883 0.08264 0.10114 0.10877 0.11932 0.12221 0.12899 0.13319 0.13434 0.14308 0.14850 0.15367 0.16359 0.17254 0.17711 0.18934 0.19378 0.19998 0.20683 0.21363 0.21723 0.22179 0.22271 0.23181 0.23577 0.24646 0.25163 0.25557 0.25835 0.27367 0.27612 0.27821 0.28655 0.29097 0.29211 0.30133 0.30688 0.31372 0.31947 0.32466 0.33637 0.34181 0.35263 0.37305 0.38216 0.39896 0.40183 0.40729 0.43087 0.45385 0.46545 0.47565 0.47688 0.49835 0.49992 0.51387 0.52268 0.52801 0.53499 0.54028 0.54843 0.55474 0.56101 0.57953 0.58370 0.59774 0.60205 0.62041 0.62316 0.63698 0.65110 0.67129 0.76599 0.92144 0.93065 0.93231 0.94111 0.96186 0.97293 0.97474 0.98129 0.99615 1.00296 1.02109 1.02425 1.02940 1.03044 1.05062 1.06449 1.07529 1.07637 1.08459 1.10630 1.12101 1.14679 1.17069 1.18075 1.23954 1.25229 1.27570 1.27986 1.28196 1.29448 1.30561 1.31760 1.31858 1.33113 1.34583 1.36817 1.37367 1.37888 1.38943 1.41045 1.41253 1.42895 1.42993 1.43590 1.45529 1.45819 1.47623 1.48670 1.49439 1.50137 1.51431 1.52610 1.53298 1.55082 1.57207 1.57640 1.59763 1.61825 1.65500 1.66883 1.68765 1.70411 1.72293 1.73539 1.76530 1.78307 1.80785 1.82612 1.87695 1.97899 1.99985 2.00602 2.02574 2.02910 2.05610 2.09342 2.10485 2.17186 2.18189 2.20659 2.21502 2.23218 2.25003 2.27344 2.30451 2.36000 2.37842 2.39204 2.41108 2.45617 2.48303 2.49198 2.51395 2.61581 2.65231 2.65980 2.68637 2.70185 2.70570 2.74252 2.74775 2.78327 2.83044 2.85246 3.04558 3.06920 3.08432 3.09316 3.11017 3.11784 3.12207 3.12971 3.16539 3.17368 3.17653 3.19383 3.22501 3.25389 3.28073 3.28495 3.30160 3.30874 3.33669 3.34312 3.48589 3.55844 3.64311 3.68364 3.69826 3.70652 3.74173 3.78940 3.80379 3.80775 3.81342 3.82502 3.83412 3.84131 3.87198 3.87878 3.88572 3.89332 3.89544 3.90593 3.91754 3.93061 3.95999 3.98960 4.08904 4.23486 4.24797 4.35964 4.65870 4.66484 4.93579 4.96476 4.98983 5.00639 5.01553 5.06660 5.11327 5.28423 5.31835 5.35994 5.38415 5.39874 5.44284 5.54550 5.62362 5.64471 5.64691 5.66478 5.66753 5.72309 5.78457 6.31842 6.33415 6.36180 6.39186 6.42343 6.47619 6.48290 6.63053 6.67410 14.54826 49.83882 49.86919 49.88109 49.88942 49.92411 49.93436 49.95169 66.83031 66.84236 66.85636 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.643792 0.498689 0.436804 0.404496 -0.656871 0.290850 -0.923103 0.454027 0.306000 0.321869 -0.696488 0.291151 -0.624046 0.356865 0.272635 -0.643203 0.361831 0.371878 -0.567540 0.317998 0.284140 1.014113 -0.476765 -0.445717 -0.305820 -0.00000 -0.9206 1.6449 0.4065 1.9283 -68.8754 -81.0907 -52.3097 9.6757 3.4842 10.1219 -1.4501 -13.6654 15.1155 9.6757 3.4842 10.1219 3.7522 -13.4843 28.0139 -3.0343 8.5379 -20.7982 -3.9997 -0.3090 8.8462 -5.3112 -1237.4471 -1106.9843 -439.0627 100.7558 92.6592 33.2841 30.9527 -13.8907 67.9459 -405.8757 -261.5782 -260.4659 78.2393 45.8082 -0.8049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.031893 RMSD=2.332e-09 PG=C01 [X(B1F3H14O7)] 0 0.9001901834 0.7155808342 1.8100659124 0 1.4460922547 -0.1474871979 1.9075306732 0 1.3121041266 1.3099517102 1.0438939506 0 2.2036533361 -1.8087514924 0.9826039587 0 1.4676908955 0.1238255031 -2.1003996096 0 0.492399365 0.0769848843 -2.0199055365 0 -1.4823791308 0.4988740383 0.8266356966 0 -0.0523399365 0.5254946982 1.5220992145 0 1.666911556 0.1950579159 -3.0394378967 0 -2.2326133638 0.4821151877 1.4302763632 0 2.3521476035 -1.3554233885 1.8596389631 0 2.3767914324 -2.0268207155 2.5470970005 0 -0.8729130489 3.0044494268 -0.339305724 0 -1.2667416986 2.1710747325 -0.0163276207 0 -1.3509869001 3.2273258498 -1.1435532543 0 1.6829158201 2.1041618 -0.1132537173 0 1.8026928748 1.5077835066 -0.8775812929 0 0.8665765753 2.6178803463 -0.3108950625 0 1.7132916401 -2.2676020059 -0.5244805983 0 1.8689357744 -1.5548237891 -1.1671268563 0 0.7452018556 -2.2995427145 -0.4437154651 0 -1.6754723531 -0.5200091268 -0.2413147461 0 -1.1261936208 0.0415987557 -1.4412418343 0 -0.9241444219 -1.6803674489 0.0728661364 0 -3.0141270479 -0.8095125591 -0.3931997165 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9002,.7156,1.8101;1.4461,-.1475,1.9075;1.3121,1.31,1.0439;2.2037,-1.8088,.9826;1.4677,.1238,-2.1004;.4924,.077,-2.0199;-1.4824,.4989,.8266;-.0523,.5255,1.5221;1.6669,.1951,-3.0394;-2.2326,.4821,1.4303;2.3521,-1.3554,1.8596;2.3768,-2.0268,2.5471;-.8729,3.0044,-.3393;-1.2667,2.1711,-.0163;-1.351,3.2273,-1.1436;1.6829,2.1042,-.1133;1.8027,1.5078,-.8776;.8666,2.6179,-.3109;1.7133,-2.2676,-.5245;1.8689,-1.5548,-1.1671;.7452,-2.2995,-.4437;-1.6755,-.52,-.2413;-1.1262,.0416,-1.4412;-.9241,-1.6804,.0729;-3.0141,-.8095,-.3932; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 621 A 555 A 555 792 621 51 51 822.9887899893 25 25 25 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) -0.0269211759 0.000000 1.025863 0.000000 1.053551 1.699397 0.000000 2.959048 2.046750 3.244214 0.000000 3.995494 4.017161 3.364177 3.712332 0.000000 3.904200 4.047799 3.402792 3.936935 0.979728 0.000000 2.586645 3.187799 2.917908 4.351586 4.172662 3.490063 0.000000 1.013100 1.687235 1.644920 3.290785 3.948966 3.611606 1.590406 0.000000 4.937256 4.963728 4.247644 4.525502 0.962578 1.559765 4.995684 4.885963 0.000000 3.164365 3.762585 3.660550 5.012878 5.127016 4.415153 0.963075 2.182637 5.938606 0.000000 2.529762 1.510741 2.975123 0.998372 4.318836 4.534459 4.382820 3.071375 5.184062 4.957916 0.000000 3.200677 2.192519 3.811460 1.589078 5.201054 5.369771 4.922633 3.669552 6.053928 5.365507 0.961239 0.000000 3.605914 4.512290 3.091741 5.863413 4.108269 3.641228 2.829978 3.206772 4.651248 3.367844 5.851911 6.648728 0.000000 3.185870 4.054187 2.918227 5.374060 4.001463 3.390297 1.885031 2.559192 4.652973 2.424491 5.389972 6.121177 0.976693 0.000000 4.483361 5.340611 3.943768 6.520589 4.300257 3.753760 3.367990 4.011493 4.679395 3.864977 6.613166 7.424506 0.961791 1.547062 0.000000 2.497994 3.034729 1.451641 4.096701 2.813681 3.026896 3.671435 2.859665 3.493922 4.510531 4.038429 4.962252 2.719169 2.952008 3.395229 0.000000 2.943730 3.259438 1.992958 3.823671 1.876926 2.251435 3.835877 3.188182 2.532846 4.760452 3.999029 4.954941 3.112654 3.256247 3.601842 0.976837 0.000000 2.849272 3.592285 1.935103 4.801665 3.127935 3.084943 3.361809 2.929565 3.735713 4.147065 4.765006 5.658809 1.782152 2.199421 2.445880 0.984570 1.558769 0.000000 3.874354 3.237431 3.926785 1.649940 2.874503 3.037098 4.437479 3.886815 3.520207 5.191549 2.631394 3.151634 5.875140 5.370351 6.321969 4.391167 3.792916 4.962911 0.000000 3.867413 3.407772 3.661368 2.190401 1.962106 2.298887 4.407275 3.905248 2.570690 5.264820 3.071574 3.778380 5.384236 5.003912 5.765190 3.812273 3.076977 4.375993 0.972251 0.000000 3.767562 3.263579 3.944973 2.098176 3.023129 2.862895 3.795661 3.532894 3.716229 4.485181 2.962951 3.417809 5.546308 4.921077 5.952315 4.514546 3.975206 4.920714 0.971978 1.529937 0.000000 3.516942 3.807949 3.731773 4.266902 3.708126 2.866959 1.488599 2.614817 4.417278 2.027036 4.618836 5.144566 3.616008 2.731229 3.868054 4.263970 4.076078 4.038961 3.823347 3.806678 3.011207 0.000000 3.889921 4.226900 3.705390 4.515164 2.677590 1.719287 2.340777 3.188841 3.221679 3.108671 4.994631 5.697026 3.171261 2.566087 3.207492 3.729452 3.323520 3.447614 3.773001 3.405070 3.158817 1.434202 0.000000 3.476583 3.366562 3.858201 3.259942 3.701226 3.078080 2.372528 2.779595 4.462872 2.868969 3.745963 4.139810 4.703192 3.867678 5.074182 4.599355 4.301546 4.672140 2.767262 3.058536 1.853902 1.417616 2.301850 0.000000 4.743645 5.062133 5.027290 5.487854 4.885933 3.965826 2.355021 3.771312 5.470271 2.367305 5.845529 6.260127 4.374244 3.475527 4.430026 5.534445 5.367145 5.178190 4.948914 4.999875 4.044168 1.377998 2.321007 2.311630 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9477,.9897,-1.687;-1.796,.4227,-1.5807;-.8982,1.7009,-.9113;-2.9059,-.7867,-.358;-.7623,.6834,2.2925;.0664,.2443,2.0088;1.3148,-.1752,-1.2232;-.1088,.4293,-1.5938;-.6895,.8303,3.241;1.832,-.4958,-1.9697;-3.0659,-.313,-1.2222;-3.5149,-.9172,-1.82;2.0372,2.3631,-.2014;1.9819,1.4413,-.5194;2.7395,2.3734,.4556;-.6411,2.5784,.2162;-.8023,2.0829,1.0424;.3332,2.7164,.1828;-2.2957,-1.4037,1.0453;-2.0011,-.6885,1.6343;-1.4677,-1.8262,.7615;1.3363,-1.1836,-.1284;1.3533,-.4461,1.1015;.1372,-1.939,-.1597;2.4468,-1.9917,-.241; 0.7247770 0.6079929 0.4950995 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= 555 RedAO= T EigKep= 4.42D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 615 615 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.037468787753 -860.075930550391 -0.038461762638 -860.076130659874 -0.000200109484 -860.076428585560 -0.000297925686 -860.076446750875 -0.000018165315 -860.076448052016 -0.000001301141 -860.076448156278 -0.000000104262 -860.076448171177 -0.000000014898 -860.076448171283 -0.000000000106 -860.076448171372 -0.000000000089 -860.076448171 10 8.572773149227e+02 -3.686267228326e+03 1.145951596419e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1421.500S Mon Apr 24 23:27:42 2023 -24.64975 -24.64144 -24.63156 -19.19197 -19.16576 -19.15386 -19.14937 -19.14523 -19.14341 -19.13463 -6.85004 -1.19627 -1.15597 -1.15012 -1.09755 -1.05491 -1.04548 -1.03857 -1.03116 -1.02076 -1.01961 -0.60776 -0.59037 -0.58827 -0.57414 -0.56833 -0.56265 -0.55213 -0.54443 -0.52260 -0.50352 -0.49661 -0.46277 -0.44859 -0.44001 -0.42883 -0.42492 -0.41958 -0.41394 -0.40747 -0.39692 -0.39071 -0.38960 -0.36808 -0.36453 -0.35899 -0.35607 -0.35091 -0.34224 -0.33639 -0.33221 -0.02264 0.00170 0.00864 0.02950 0.04297 0.06174 0.06988 0.07793 0.08120 0.10027 0.10642 0.11882 0.12150 0.12789 0.13123 0.13294 0.14205 0.14684 0.15207 0.15849 0.16852 0.17421 0.18796 0.19093 0.19607 0.20304 0.20742 0.21137 0.21629 0.21886 0.22801 0.22988 0.24421 0.24589 0.24944 0.25292 0.26148 0.26995 0.27259 0.28196 0.28434 0.28718 0.29081 0.29583 0.30518 0.31109 0.31597 0.32293 0.33443 0.34223 0.36354 0.37026 0.37636 0.38384 0.39769 0.41079 0.42509 0.43674 0.44019 0.44421 0.45188 0.45971 0.46613 0.47076 0.48387 0.49133 0.50075 0.50391 0.51419 0.51817 0.53198 0.53254 0.53573 0.55108 0.55521 0.57085 0.58011 0.58771 0.59876 0.60736 0.62113 0.62276 0.63773 0.63939 0.65627 0.66282 0.68547 0.70041 0.70834 0.73006 0.73921 0.74882 0.75341 0.77360 0.78438 0.79401 0.81214 0.81843 0.81930 0.83553 0.84880 0.85657 0.86643 0.88218 0.89135 0.90058 0.90471 0.91503 0.92053 0.93180 0.94589 0.94624 0.95382 0.96513 0.97595 0.98160 0.98535 0.99975 1.00177 1.00737 1.02176 1.03003 1.03499 1.04683 1.05330 1.06083 1.06485 1.07317 1.08730 1.09511 1.10459 1.11607 1.12339 1.13232 1.14425 1.15469 1.15890 1.17473 1.19210 1.19335 1.20204 1.20765 1.21680 1.22546 1.22990 1.24604 1.25539 1.26202 1.27728 1.28502 1.29500 1.30127 1.32127 1.32633 1.33344 1.34484 1.34800 1.36556 1.37112 1.38068 1.38447 1.39509 1.39560 1.40673 1.42046 1.43282 1.43759 1.44121 1.45289 1.47923 1.48359 1.49231 1.50211 1.50754 1.52389 1.53770 1.54899 1.56232 1.57653 1.58415 1.60350 1.60993 1.61785 1.62103 1.64575 1.65203 1.66553 1.67821 1.70087 1.70171 1.71835 1.73157 1.76467 1.77096 1.78978 1.79978 1.82187 1.83322 1.85224 1.88035 1.88366 1.89168 1.93602 1.94182 1.94861 1.99979 2.01647 2.04224 2.04792 2.11239 2.12990 2.13905 2.17032 2.22838 2.23408 2.25626 2.26704 2.27202 2.35744 2.37901 2.40839 2.45345 2.53171 2.55325 2.63276 2.65120 2.68346 2.69183 2.71864 2.72495 2.74418 2.75366 2.77122 2.79951 2.81621 2.83364 2.84740 2.88778 2.90831 2.95142 2.97125 2.98678 3.01758 3.05032 3.11774 3.15106 3.16596 3.19471 3.21151 3.22062 3.23751 3.25328 3.27710 3.29511 3.31262 3.31599 3.32725 3.35829 3.36788 3.37355 3.38045 3.39327 3.40054 3.41482 3.42854 3.43225 3.45724 3.46305 3.47002 3.48464 3.49071 3.50460 3.51864 3.52854 3.54241 3.56568 3.57287 3.62232 3.64472 3.75677 3.77320 3.79434 3.80688 3.86199 3.86865 3.92632 3.95650 3.98436 4.00026 4.02015 4.05170 4.07339 4.08247 4.10128 4.12531 4.14717 4.17670 4.18268 4.19877 4.21251 4.22886 4.28381 4.30144 4.31016 4.33319 4.33854 4.35441 4.37727 4.41253 4.59473 4.61360 4.62252 4.62947 4.64957 4.66673 4.67814 4.68598 4.69269 4.70670 4.71782 4.72775 4.72831 4.75488 4.77525 4.79164 4.79881 4.83025 4.84614 4.86837 4.87328 4.89497 4.92742 4.93566 4.96197 4.97045 4.99692 5.01931 5.02051 5.04163 5.06989 5.07669 5.08499 5.09026 5.10322 5.11015 5.12090 5.15188 5.15819 5.18274 5.19535 5.20509 5.21147 5.22055 5.24190 5.24731 5.26556 5.27187 5.27478 5.30113 5.31544 5.31794 5.33200 5.34640 5.37699 5.38639 5.38972 5.40972 5.42658 5.44097 5.44544 5.45587 5.46884 5.47401 5.50933 5.51496 5.52534 5.54078 5.55296 5.57488 5.59623 5.60289 5.61266 5.62261 5.63373 5.65431 5.70018 5.72452 5.73546 5.74014 5.74960 5.76312 5.77740 5.79149 5.80192 5.82706 5.87312 5.91790 5.92809 6.09460 6.40849 6.46338 6.50559 6.52000 6.55643 6.58826 6.65331 6.65690 6.66126 6.67295 6.67899 6.68162 6.71565 6.74025 6.74487 6.78362 6.82544 6.87053 6.89694 6.90523 6.92054 6.94506 6.96309 6.98327 6.98375 6.99564 7.01154 7.01449 7.02934 7.04118 7.08351 7.10489 7.11504 7.15053 7.17863 7.24443 7.34310 7.37489 7.42071 7.45097 7.46873 7.67942 8.03001 8.06272 14.33223 14.34984 14.35206 14.37047 14.38228 14.38798 14.39094 14.40482 14.40808 14.41064 14.41747 14.42923 14.43615 14.43980 14.45745 14.45878 14.47257 14.47713 14.50676 14.51389 14.57522 14.64636 14.65233 14.65416 14.65905 14.67301 14.68108 14.80711 14.85512 14.96429 15.00995 15.03020 15.03422 15.06706 15.08172 16.00024 19.34747 19.36266 19.36512 19.36890 19.38632 19.39233 19.42596 19.44278 19.45617 19.48117 19.52802 19.58259 19.59485 19.64456 19.65790 49.97101 49.99136 50.00389 50.03190 50.04550 50.06719 50.15282 66.99217 67.06703 67.09265 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.812458 0.553094 0.577552 0.467515 -0.643666 0.347973 -0.924359 0.534133 0.267206 0.287748 -0.714227 0.238700 -0.634504 0.385993 0.232274 -0.716146 0.350206 0.389346 -0.608182 0.309777 0.298463 1.166027 -0.461922 -0.460046 -0.430496 -0.00000 -1.1287 1.8170 0.3019 2.1603 -68.0100 -79.7037 -52.2705 9.3496 3.3681 9.5587 -1.3486 -13.0423 14.3909 9.3496 3.3681 9.5587 1.2866 -11.1862 26.7075 -3.3920 8.7941 -19.8878 -4.5057 0.0702 8.1675 -5.0965 -1229.5507 -1090.3093 -440.7222 98.5078 91.1329 33.3491 27.9202 -13.5536 65.9609 -400.6305 -259.5565 -259.4614 74.6679 43.9748 -1.2778 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0764482 RMSD=2.386e-09 Dipole=0.7103195,0.466553,-0.0113304 Quadrupole=-6.6247024,-4.5884991,11.2132015,-6.4513095,-3.8774622,-7.6062148 PG=C01 [X(B1F3H14O7)] 0 0.9001901834 0.7155808342 1.8100659124 0 1.4460922547 -0.1474871979 1.9075306732 0 1.3121041266 1.3099517102 1.0438939506 0 2.2036533361 -1.8087514924 0.9826039587 0 1.4676908955 0.1238255031 -2.1003996096 0 0.492399365 0.0769848843 -2.0199055365 0 -1.4823791308 0.4988740383 0.8266356966 0 -0.0523399365 0.5254946982 1.5220992145 0 1.666911556 0.1950579159 -3.0394378967 0 -2.2326133638 0.4821151877 1.4302763632 0 2.3521476035 -1.3554233885 1.8596389631 0 2.3767914324 -2.0268207155 2.5470970005 0 -0.8729130489 3.0044494268 -0.339305724 0 -1.2667416986 2.1710747325 -0.0163276207 0 -1.3509869001 3.2273258498 -1.1435532543 0 1.6829158201 2.1041618 -0.1132537173 0 1.8026928748 1.5077835066 -0.8775812929 0 0.8665765753 2.6178803463 -0.3108950625 0 1.7132916401 -2.2676020059 -0.5244805983 0 1.8689357744 -1.5548237891 -1.1671268563 0 0.7452018556 -2.2995427145 -0.4437154651 0 -1.6754723531 -0.5200091268 -0.2413147461 0 -1.1261936208 0.0415987557 -1.4412418343 0 -0.9241444219 -1.6803674489 0.0728661364 0 -3.0141270479 -0.8095125591 -0.3931997165