Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF22 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:.7073,1.5218,1.4017;1.544,.7199,1.4768;.7287,1.9854,.5086;2.8032,-.359,.6824;1.0002,.0066,-2.2416;.8396,-.1391,-3.1766;-1.38,-.0731,1.2598;-.1554,1.0171,1.4225;.2449,-.4026,-1.768;-2.0899,.053,1.8952;2.3414,-.2296,1.5525;1.7793,-1.0362,1.7088;.5006,-2.1172,1.8117;.4541,-2.7444,1.0867;-.2797,-1.5461,1.6946;.5875,2.5167,-1.0057;.814,1.7583,-1.5713;-.37,2.5841,-1.092;3.3468,-.5123,-.8752;2.5844,-.3889,-1.471;4.003,.1376,-1.1334;-1.9363,-.1713,-.1115;-1.0262,-.9916,-.8516;-3.1838,-.7415,-.093;-1.9696,1.0917,-.7132; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071799/Gau-11677.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071799/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF22/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/ CONF22 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 R25 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 20 8 10 22 23 12 13 14 15 17 18 20 21 23 24 25 1.1614 1.0064 0.9997 1.2422 1.611 0.9935 1.6568 0.9598 0.9809 1.8056 1.6475 0.9611 1.4831 1.674 0.9955 1.6776 0.9597 0.9741 0.9729 0.9637 0.9754 0.9589 1.4314 1.3718 1.3993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A28 A29 2 2 3 6 6 9 8 8 10 2 2 4 11 12 12 14 3 3 17 4 4 20 7 7 7 23 23 24 9 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 20 20 10 22 22 4 12 12 13 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 111.1073 105.7647 105.6363 106.15 121.9623 112.2196 113.3862 114.4542 110.0501 110.1574 105.4536 107.1259 164.1831 114.3116 103.0255 104.6896 105.607 101.2052 103.5153 107.8226 114.5165 106.5372 106.112 110.8669 110.2888 110.2982 108.0608 111.0596 124.3419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 11 1 5 5 1 1 11 1 5 5 2 3 4 8 9 20 2 3 4 8 9 20 11 16 19 7 23 19 11 16 19 7 23 19 5 4 3 5 1 1 5 4 3 5 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.3575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.5953 172.6631 169.3667 174.8056 166.9906 185.964 169.1043 185.3374 172.0768 178.9557 179.0475 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 20 2 2 12 12 8 8 8 10 10 10 2 4 11 11 12 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 11 11 12 12 13 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 23 23 19 19 19 19 22 22 22 22 22 22 12 12 13 13 14 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 4 21 4 21 22 22 20 21 20 21 23 24 25 23 24 25 13 13 14 15 15 9 9 9 125.5288 -104.2251 -119.8252 10.4209 -5.2792 -119.3306 107.6201 -6.4312 34.4797 140.7308 -76.7364 29.5148 -167.8699 71.9719 -38.6541 -158.8124 -112.8029 109.8233 -41.0389 75.7973 70.493 -172.6708 79.6497 -160.5783 -37.1477 -151.2894 -31.5174 91.9132 18.3372 -99.0047 99.7589 -13.2028 -111.9689 -92.9945 146.8629 25.2887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 820.2221716571 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= 1.82D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 37 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00166 0.00349 0.00429 0.00464 0.00579 0.00694 0.00748 0.00992 0.01311 0.01615 0.01723 0.01915 0.02087 0.02440 0.03129 0.03354 0.03723 0.03783 0.03931 0.04765 0.05257 0.05530 0.06156 0.06571 0.06711 0.06941 0.07462 0.07977 0.08186 0.08517 0.08781 0.09764 0.10122 0.10443 0.11099 0.11689 0.12603 0.12816 0.14037 0.14405 0.15140 0.16340 0.17238 0.18152 0.18665 0.19844 0.20840 0.26760 0.31899 0.35555 0.41069 0.44151 0.45738 0.46738 0.48239 0.48782 0.50528 0.50897 0.52461 0.53147 0.53855 0.55230 0.55357 0.55647 0.55704 0.57384 0.88537 2.31429 -4.21176233e-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 R25 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 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.06448 1.92085 1.90550 2.57544 2.99241 1.86033 3.27737 1.81912 1.85526 3.44401 3.05194 1.81976 2.80442 3.21077 1.86540 3.32251 1.81854 1.84611 1.84072 1.83804 1.84691 1.81626 2.71859 2.60178 2.68387 1.92323 1.84901 1.83915 1.85809 2.14481 1.87374 2.05514 1.96700 1.92643 1.93598 1.83430 1.86526 2.80899 2.06681 1.81044 1.83786 1.92080 1.74923 1.80190 1.97508 2.18101 1.87521 1.83924 1.94114 1.92281 1.94157 1.87604 1.93952 2.25602 3.12109 3.16587 2.99505 2.94363 2.92422 2.89047 3.25017 2.92623 3.23938 3.04469 3.17204 3.04726 2.26614 -1.71372 -2.03328 0.27005 -0.07926 -2.06850 1.87902 -0.11022 0.37240 2.22952 -1.56509 0.29203 -2.87824 0.96396 -0.72266 3.11954 -1.75903 2.15553 -0.57764 1.73140 1.36039 -2.61376 1.21885 -2.95843 -0.79987 -2.72678 -0.62088 1.53768 0.14693 -1.91129 2.08598 0.05834 -2.01292 -1.91420 2.26336 0.13640 -0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00009 -0.00003 0.00001 -0.00014 0.00013 -0.00001 0.00013 0.00000 0.00002 -0.00037 0.00011 0.00000 0.00003 -0.00015 -0.00002 0.00014 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00003 -0.00004 -0.00005 -0.00000 0.00000 -0.00002 -0.00009 0.00017 -0.00008 -0.00002 -0.00002 0.00009 0.00001 -0.00005 -0.00009 0.00026 0.00013 0.00008 -0.00000 0.00004 -0.00001 -0.00010 0.00017 0.00005 -0.00000 -0.00004 0.00004 0.00003 -0.00001 -0.00001 0.00008 0.00006 -0.00005 0.00005 -0.00004 0.00006 0.00001 -0.00012 -0.00001 0.00010 -0.00012 -0.00004 -0.00006 0.00001 -0.00007 -0.00006 -0.00014 -0.00008 -0.00010 -0.00006 -0.00008 -0.00003 -0.00002 0.00000 0.00001 -0.00022 -0.00047 -0.00015 -0.00041 -0.00015 -0.00017 0.00020 0.00041 0.00022 0.00042 0.00022 0.00022 0.00021 0.00006 0.00007 0.00006 0.00042 0.00034 -0.00004 -0.00038 -0.00037 0.00021 0.00025 0.00024 0.00001 -0.00003 0.00004 -0.00011 0.00007 0.00000 -0.00010 0.00000 0.00001 -0.00012 -0.00018 0.00000 -0.00002 -0.00003 0.00000 -0.00016 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00001 -0.00004 0.00001 -0.00003 0.00017 0.00002 -0.00014 0.00000 -0.00000 0.00000 0.00005 0.00001 0.00001 0.00003 0.00006 0.00003 -0.00003 -0.00010 -0.00000 -0.00003 0.00006 0.00003 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00003 0.00003 0.00006 -0.00015 0.00004 0.00025 0.00021 -0.00000 0.00003 -0.00002 -0.00001 -0.00005 -0.00018 0.00005 -0.00009 0.00005 -0.00009 0.00010 0.00007 0.00010 0.00006 0.00000 -0.00004 0.00003 -0.00001 0.00032 0.00011 0.00034 0.00013 -0.00018 -0.00034 -0.00002 0.00001 0.00001 0.00005 0.00005 0.00004 0.00004 -0.00016 -0.00017 -0.00016 -0.00005 -0.00008 0.00004 -0.00006 -0.00011 0.00023 0.00024 0.00024 0.00010 -0.00006 0.00005 -0.00026 0.00021 -0.00000 0.00004 0.00001 0.00002 -0.00050 -0.00007 0.00000 0.00002 -0.00018 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00005 -0.00004 -0.00004 0.00001 -0.00005 0.00009 0.00019 -0.00023 -0.00001 -0.00003 0.00009 0.00006 -0.00004 -0.00008 0.00028 0.00019 0.00011 -0.00003 -0.00005 -0.00001 -0.00013 0.00023 0.00008 -0.00001 -0.00004 0.00005 0.00002 -0.00001 -0.00001 0.00011 0.00009 0.00001 -0.00010 -0.00001 0.00031 0.00023 -0.00012 0.00002 0.00008 -0.00013 -0.00009 -0.00023 0.00006 -0.00017 -0.00001 -0.00023 0.00002 -0.00003 0.00004 -0.00001 -0.00002 -0.00006 0.00003 0.00000 0.00010 -0.00037 0.00019 -0.00028 -0.00033 -0.00051 0.00018 0.00042 0.00023 0.00047 0.00026 0.00026 0.00025 -0.00010 -0.00010 -0.00011 0.00037 0.00026 -0.00001 -0.00044 -0.00048 0.00044 0.00049 0.00049 2.06458 1.92079 1.90555 2.57518 2.99262 1.86033 3.27741 1.81913 1.85528 3.44351 3.05187 1.81976 2.80443 3.21059 1.86538 3.32248 1.81853 1.84609 1.84070 1.83804 1.84693 1.81625 2.71860 2.60180 2.68382 1.92318 1.84897 1.83917 1.85804 2.14489 1.87393 2.05492 1.96699 1.92640 1.93607 1.83436 1.86522 2.80891 2.06709 1.81064 1.83798 1.92077 1.74918 1.80189 1.97496 2.18124 1.87529 1.83923 1.94110 1.92286 1.94160 1.87603 1.93951 2.25613 3.12118 3.16588 2.99495 2.94362 2.92453 2.89070 3.25005 2.92625 3.23946 3.04456 3.17195 3.04703 2.26620 -1.71389 -2.03329 0.26981 -0.07924 -2.06853 1.87906 -0.11024 0.37238 2.22946 -1.56505 0.29203 -2.87814 0.96360 -0.72247 3.11927 -1.75936 2.15502 -0.57746 1.73182 1.36062 -2.61329 1.21911 -2.95817 -0.79961 -2.72688 -0.62098 1.53758 0.14730 -1.91103 2.08598 0.05790 -2.01340 -1.91376 2.26385 0.13689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.000570 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.088810e-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 R25 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 20 8 10 22 23 12 13 14 15 17 18 20 21 23 24 25 1.0925 1.0165 1.0083 1.3629 1.5835 0.9844 1.7343 0.9626 0.9818 1.8225 1.615 0.963 1.484 1.6991 0.9871 1.7582 0.9623 0.9769 0.9741 0.9726 0.9773 0.9611 1.4386 1.3768 1.4202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 6 6 9 8 8 10 2 2 4 11 12 12 14 3 3 17 4 4 20 7 7 7 23 23 24 9 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 20 20 10 22 22 4 12 12 13 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 110.1928 105.9404 105.3756 106.4605 122.8883 107.3576 117.7511 112.701 110.3764 110.9237 105.0977 106.8716 160.9432 118.4195 103.7308 105.3018 110.054 100.2237 103.2411 113.164 124.9626 107.4416 105.3807 111.2192 110.169 111.244 107.4893 111.1261 129.2606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 11 1 5 5 1 1 11 1 5 2 3 4 8 9 20 2 3 4 8 9 11 16 19 7 23 19 11 16 19 7 23 5 4 3 5 1 1 5 4 3 5 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.8253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.3909 171.6038 168.6573 167.5454 165.6117 186.2208 167.6606 185.6027 174.448 181.7442 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 20 2 2 12 12 8 8 8 10 10 10 2 4 11 11 12 7 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 11 11 12 12 13 22 22 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 23 23 19 19 19 19 22 22 22 22 22 22 12 12 13 13 14 23 23 10 22 10 22 4 12 4 12 17 18 17 18 4 21 4 21 22 22 20 21 20 21 23 24 25 23 24 25 13 13 14 15 15 9 9 129.8402 -98.189 -116.4984 15.4725 -4.5413 -118.5164 107.6597 -6.3154 21.3371 127.7419 -89.6729 16.7319 -164.9109 55.2311 -41.4053 178.7367 -100.7851 123.5026 -33.0962 99.2018 77.9447 -149.7574 69.835 -169.5056 -45.829 -156.2331 -35.5737 88.1028 8.4184 -109.5086 119.5179 3.3428 -115.3319 -109.6757 129.6812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0269382929 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:.7073,1.5218,1.4017;1.544,.7199,1.4768;.7287,1.9854,.5086;2.8032,-.359,.6824;1.0002,.0066,-2.2416;.8396,-.1391,-3.1766;-1.3799,-.0731,1.2598;-.1554,1.0171,1.4225;.2449,-.4026,-1.768;-2.0899,.053,1.8952;2.3414,-.2296,1.5525;1.7793,-1.0362,1.7088;.5006,-2.1172,1.8117;.4541,-2.7444,1.0867;-.2797,-1.5461,1.6946;.5875,2.5167,-1.0057;.814,1.7583,-1.5713;-.37,2.5841,-1.092;3.3468,-.5123,-.8752;2.5844,-.3889,-1.471;4.003,.1376,-1.1334;-1.9363,-.1713,-.1115;-1.0262,-.9916,-.8516;-3.1838,-.7415,-.093;-1.9696,1.0916,-.7132; 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0.7992562 0.5585596 0.4723275 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= 1.88D-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 -1.51704746e+00 -7.08155972e-01 -5.09793763e-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 -0.000296562 0.002726147 0.000736917 -0.000725823 0.000687151 -0.000225654 0.000429677 -0.000034905 0.001083578 -0.000435094 -0.000476834 0.001108021 0.002880381 0.001967219 0.001951029 -0.000500709 -0.000695942 -0.003107799 0.003373610 -0.000623554 0.003746838 -0.001441099 -0.001045037 -0.000591912 -0.003025129 -0.001405903 0.000601084 -0.002146262 -0.000116761 0.000466355 0.002751984 -0.001878348 0.001471557 0.000778069 -0.000072187 -0.000108356 0.002427573 0.000142112 0.002250529 -0.000710367 -0.003169561 -0.002058823 -0.004049944 0.003071919 -0.001738517 0.002356949 0.001373231 0.001105688 0.000611727 -0.001852874 -0.002226684 -0.004890626 -0.000090167 -0.000752852 0.000456021 -0.001539042 0.002356738 -0.002536201 0.000687470 -0.002794756 0.003105174 0.001497968 -0.001762398 -0.002362368 -0.001178699 0.003380844 0.007159137 -0.003265856 -0.002277741 -0.006565243 -0.003440952 0.001222518 0.003355125 0.008733405 -0.003836204 0.008733405 0.002520867 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.031681625758 -860.031681982483 -0.000000356725 -860.031681977004 0.000000005479 -860.031681990567 -0.000000013563 -860.031681990624 -0.000000000058 -860.031681990641 -0.000000000017 -860.031681991 6 8.574102722867e+02 -3.680179190862e+03 1.142678881169e+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) PT14680S Mon Apr 24 23:13:57 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 -0.676738 0.483891 0.440544 0.442919 -0.658876 0.312535 -0.929489 0.414162 0.289609 0.304919 -0.689430 0.410111 -0.590159 0.264768 0.357039 -0.586842 0.341442 0.284057 -0.640191 0.367984 0.273565 0.954076 -0.448409 -0.317787 -0.403701 -0.00000 -24.65551 -24.64443 -24.63379 -19.18687 -19.17303 -19.15428 -19.15095 -19.14806 -19.14725 -19.14151 -6.86169 -1.20195 -1.16125 -1.15381 -1.09445 -1.06333 -1.04847 -1.03937 -1.03646 -1.03219 -1.02106 -0.59840 -0.59505 -0.58866 -0.58030 -0.56934 -0.56421 -0.55746 -0.55149 -0.52797 -0.50782 -0.50087 -0.46469 -0.45879 -0.43876 -0.43395 -0.43130 -0.41940 -0.41696 -0.40674 -0.40091 -0.39196 -0.39133 -0.37078 -0.36782 -0.36647 -0.35387 -0.34781 -0.34674 -0.34133 -0.33365 -0.02515 -0.00235 0.01782 0.02258 0.04253 0.05261 0.07420 0.07877 0.09061 0.09824 0.10640 0.11235 0.11711 0.12407 0.13540 0.14172 0.14648 0.15425 0.15531 0.16178 0.16803 0.17412 0.18668 0.19263 0.19645 0.20394 0.21378 0.21922 0.22669 0.22797 0.23021 0.23736 0.24338 0.24913 0.25695 0.26420 0.26659 0.27005 0.27226 0.28172 0.28831 0.29379 0.30535 0.30963 0.31341 0.31686 0.32298 0.33368 0.34269 0.35502 0.36405 0.37890 0.38117 0.40073 0.42183 0.43161 0.44947 0.45999 0.46126 0.47582 0.48556 0.48914 0.50300 0.51573 0.52650 0.53658 0.54498 0.55205 0.55690 0.57449 0.57715 0.58741 0.59976 0.60150 0.61550 0.62186 0.64149 0.65482 0.65776 0.76661 0.91308 0.92844 0.94138 0.94542 0.96031 0.96841 0.97858 0.98370 0.99663 1.00274 1.00695 1.02047 1.02751 1.03489 1.05075 1.05499 1.06384 1.06611 1.08685 1.09720 1.11820 1.14177 1.18275 1.19597 1.24168 1.24516 1.25376 1.26434 1.27264 1.28886 1.29722 1.30780 1.32681 1.33099 1.34497 1.35995 1.37958 1.38296 1.39330 1.40056 1.40806 1.42947 1.43894 1.44071 1.45122 1.46163 1.46561 1.47937 1.49212 1.50454 1.51963 1.52560 1.53624 1.57140 1.58708 1.58938 1.60973 1.62053 1.65553 1.66797 1.69063 1.69827 1.71098 1.73022 1.75279 1.78275 1.79436 1.82205 1.85399 1.96978 1.97680 1.99873 2.01609 2.02483 2.05484 2.08422 2.13153 2.16489 2.18237 2.20460 2.22743 2.23962 2.26694 2.28157 2.29626 2.36054 2.37107 2.42322 2.42466 2.44819 2.45514 2.49618 2.53280 2.62561 2.64593 2.66085 2.67749 2.69496 2.70810 2.72557 2.75521 2.78764 2.82422 2.93393 3.04770 3.05934 3.07931 3.09300 3.11030 3.11183 3.12389 3.12701 3.14597 3.15266 3.17625 3.19680 3.22531 3.27386 3.27986 3.28334 3.29277 3.31129 3.31888 3.35124 3.48663 3.51896 3.64820 3.66934 3.69468 3.70001 3.70690 3.78842 3.80278 3.80708 3.82083 3.83233 3.84230 3.84826 3.86903 3.87520 3.87918 3.88452 3.89408 3.91459 3.92240 3.92858 3.96398 3.99156 4.08894 4.22893 4.25325 4.36145 4.65296 4.66391 4.94412 4.95938 4.98463 5.00323 5.00656 5.07864 5.16147 5.29265 5.33737 5.35499 5.38596 5.40166 5.43254 5.54169 5.61221 5.63113 5.65117 5.65876 5.67190 5.68669 5.82214 6.31693 6.33077 6.36048 6.40528 6.42694 6.45985 6.50545 6.61385 6.66934 14.54658 49.84926 49.86934 49.88131 49.89252 49.91682 49.91973 49.96305 66.83109 66.84300 66.85555 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 -0.661218 0.490819 0.458945 0.423459 -0.648960 0.310357 -0.873278 0.418880 0.287365 0.311792 -0.686608 0.384959 -0.608274 0.265693 0.354382 -0.593443 0.338226 0.290906 -0.669407 0.371570 0.287043 0.904048 -0.444487 -0.295698 -0.417069 -0.00000 -1.33290878e+00 -6.92819770e-01 -6.02878766e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3879 -1.7610 -1.5324 4.1143 -69.1608 -66.2494 -66.9388 11.3804 10.2333 6.0175 -1.7112 1.2002 0.5109 11.3804 10.2333 6.0175 -65.3350 -34.7887 -25.8619 5.3622 -14.9893 8.5459 7.3911 -0.7832 -34.6142 -0.3811 -1285.6697 -987.1165 -565.7864 126.9849 91.4051 34.2170 51.2123 19.2093 20.1708 -381.4319 -347.9483 -201.6601 27.4880 41.6421 15.8685 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.031682 6.023E-9 1.011E-5 -2.3241735,-3.685983,6.0101564,-1.2985441,-10.9553823,1.2277355 C01 [X(B1F3H14O7)] 1.2879637 -0.0815276 -0.9770418 0.000025035 0.000018746 -0.000008233 0.000004979 -0.000003634 -0.000002366 -0.000004028 -0.000004860 0.000009764 -0.000005397 -0.000005559 -0.000006013 0.000026488 -0.000009196 -0.000000515 -0.000014290 0.000002260 -0.000000937 0.000015757 -0.000008547 -0.000007620 -0.000037054 -0.000020292 0.000004568 -0.000004519 -0.000001471 0.000003309 0.000004266 0.000009082 0.000004913 -0.000014117 0.000005916 0.000001363 0.000005438 -0.000009945 0.000001816 0.000002377 0.000019871 -0.000018053 -0.000001560 -0.000001006 0.000006071 0.000000967 -0.000009789 0.000006215 0.000009808 0.000007091 -0.000011583 -0.000002762 0.000004468 0.000001886 -0.000000730 -0.000003873 0.000009172 0.000012877 0.000007496 0.000004126 -0.000013388 0.000007326 0.000003277 -0.000004760 -0.000006260 -0.000005196 -0.000002404 0.000013964 0.000015562 0.000001607 -0.000003704 -0.000014758 -0.000001028 -0.000000622 0.000003441 -0.000003564 -0.000007463 -0.000000211 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:.6806,1.5281,1.4461;1.4784,.7835,1.4973;.6783,1.9777,.5345;2.8086,-.3865,.6933;1.0577,.1467,-2.3993;.8803,-.0066,-3.333;-1.4147,-.02,1.3174;-.184,1.0112,1.4915;.3332,-.2919,-1.9028;-2.1781,.0916,1.8937;2.365,-.2496,1.5614;1.8142,-1.051,1.7312;.4107,-2.0906,1.9329;.3154,-2.8497,1.3491;-.3431,-1.5063,1.7212;.4225,2.4951,-.9401;.8093,1.8746,-1.5836;-.5329,2.3299,-1.0177;3.3256,-.5468,-.9544;2.6267,-.3232,-1.6;4.1577,-.2177,-1.305;-1.8493,-.16,-.0946;-.7815,-.8628,-.7546;-3.0344,-.8549,-.1847;-1.9583,1.1189,-.7025; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF22 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:.6806,1.5281,1.4461;1.4784,.7835,1.4973;.6783,1.9777,.5345;2.8086,-.3865,.6933;1.0577,.1467,-2.3993;.8803,-.0066,-3.333;-1.4147,-.02,1.3174;-.184,1.0112,1.4915;.3332,-.2919,-1.9028;-2.1781,.0916,1.8937;2.365,-.2496,1.5614;1.8142,-1.051,1.7312;.4107,-2.0906,1.9329;.3154,-2.8497,1.3491;-.3431,-1.5063,1.7212;.4225,2.4951,-.9401;.8093,1.8746,-1.5836;-.5329,2.3299,-1.0177;3.3256,-.5468,-.9544;2.6267,-.3232,-1.6;4.1577,-.2177,-1.305;-1.8493,-.16,-.0946;-.7815,-.8628,-.7546;-3.0344,-.8549,-.1847;-1.9583,1.1189,-.7025; Optimization 7H2O-BF3/ CONF22 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/CONF22/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 R25 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 20 8 10 22 23 12 13 14 15 17 18 20 21 23 24 25 1.0925 1.0165 1.0083 1.3629 1.5835 0.9844 1.7343 0.9626 0.9818 1.8225 1.615 0.963 1.484 1.6991 0.9871 1.7582 0.9623 0.9769 0.9741 0.9726 0.9773 0.9611 1.4386 1.3768 1.4202 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A28 A29 2 2 3 6 6 9 8 8 10 2 2 4 11 12 12 14 3 3 17 4 4 20 7 7 7 23 23 24 9 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 20 20 10 22 22 4 12 12 13 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 110.1928 105.9404 105.3756 106.4605 122.8883 107.3576 117.7511 112.701 110.3764 110.9237 105.0977 106.8716 160.9432 118.4195 103.7308 105.3018 110.054 100.2237 103.2411 113.164 124.9626 107.4416 105.3807 111.2192 110.169 111.244 107.4893 111.1261 129.2606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 11 1 5 5 1 1 11 1 5 5 2 3 4 8 9 20 2 3 4 8 9 20 11 16 19 7 23 19 11 16 19 7 23 19 5 4 3 5 1 1 5 4 3 5 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.8253 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.3909 171.6038 168.6573 167.5454 165.6117 186.2208 167.6606 185.6027 174.448 181.7442 174.595 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 20 2 2 12 12 8 8 8 10 10 10 2 4 11 11 12 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 11 11 12 12 13 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 23 23 19 19 19 19 22 22 22 22 22 22 12 12 13 13 14 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 4 21 4 21 22 22 20 21 20 21 23 24 25 23 24 25 13 13 14 15 15 9 9 9 129.8402 -98.189 -116.4984 15.4725 -4.5413 -118.5164 107.6597 -6.3154 21.3371 127.7419 -89.6729 16.7319 -164.9109 55.2311 -41.4053 178.7367 -100.7851 123.5026 -33.0962 99.2018 77.9447 -149.7574 69.835 -169.5056 -45.829 -156.2331 -35.5737 88.1028 8.4184 -109.5086 119.5179 3.3428 -115.3319 -109.6757 129.6812 7.8151 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00065 0.00099 0.00226 0.00311 0.00352 0.00429 0.00544 0.00584 0.00601 0.00806 0.00882 0.01050 0.01167 0.01283 0.01368 0.01508 0.01581 0.01722 0.01849 0.02015 0.02204 0.02311 0.02609 0.02666 0.02871 0.03197 0.03227 0.03726 0.03826 0.04371 0.04655 0.05185 0.05353 0.06196 0.06473 0.07001 0.07256 0.07583 0.08232 0.09203 0.09782 0.11477 0.12491 0.12746 0.13051 0.15637 0.16562 0.23401 0.25744 0.26442 0.27899 0.37342 0.38333 0.39950 0.44821 0.45282 0.46469 0.46576 0.46915 0.48508 0.49572 0.51728 0.53581 0.53922 0.53996 0.54348 0.65307 1.12535 Angle between quadratic step and forces= 74.22 degrees. 1 2 3 0.00086769 0.00000156 0.00000000 0.00000075 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.06448 1.92085 1.90550 2.57544 2.99241 1.86033 3.27737 1.81912 1.85526 3.44401 3.05194 1.81976 2.80442 3.21077 1.86540 3.32251 1.81854 1.84611 1.84072 1.83804 1.84691 1.81626 2.71859 2.60178 2.68387 1.92323 1.84901 1.83915 1.85809 2.14481 1.87374 2.05514 1.96700 1.92643 1.93598 1.83430 1.86526 2.80899 2.06681 1.81044 1.83786 1.92080 1.74923 1.80190 1.97508 2.18101 1.87521 1.83924 1.94114 1.92281 1.94157 1.87604 1.93952 2.25602 3.12109 3.16587 2.99505 2.94363 2.92422 2.89047 3.25017 2.92623 3.23938 3.04469 3.17204 3.04726 2.26614 -1.71372 -2.03328 0.27005 -0.07926 -2.06850 1.87902 -0.11022 0.37240 2.22952 -1.56509 0.29203 -2.87824 0.96396 -0.72266 3.11954 -1.75903 2.15553 -0.57764 1.73140 1.36039 -2.61376 1.21885 -2.95843 -0.79987 -2.72678 -0.62088 1.53768 0.14693 -1.91129 2.08598 0.05834 -2.01292 -1.91420 2.26336 0.13640 -0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00015 0.00021 -0.00025 0.00065 0.00000 -0.00032 0.00001 0.00002 -0.00067 -0.00098 0.00001 0.00006 -0.00017 -0.00000 -0.00048 -0.00002 -0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 -0.00006 -0.00001 -0.00008 0.00002 -0.00017 0.00075 0.00071 -0.00090 0.00028 -0.00004 -0.00006 0.00021 0.00000 -0.00033 0.00145 0.00058 0.00023 -0.00015 -0.00033 0.00003 -0.00007 0.00138 0.00010 0.00005 -0.00010 -0.00002 0.00001 0.00001 0.00004 0.00029 -0.00006 -0.00009 -0.00026 0.00039 0.00111 0.00021 0.00002 -0.00020 0.00027 -0.00001 -0.00074 0.00008 -0.00044 -0.00103 -0.00039 -0.00097 0.00016 0.00007 0.00013 0.00005 0.00056 0.00040 0.00070 0.00054 -0.00009 -0.00231 0.00102 -0.00120 -0.00128 -0.00268 -0.00090 0.00081 -0.00079 0.00092 0.00113 0.00113 0.00110 0.00006 0.00006 0.00003 -0.00062 -0.00065 0.00236 0.00087 -0.00172 0.00244 0.00251 0.00245 0.00011 -0.00015 0.00021 -0.00025 0.00065 0.00000 -0.00032 0.00001 0.00002 -0.00067 -0.00098 0.00001 0.00006 -0.00017 -0.00000 -0.00048 -0.00002 -0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 -0.00006 -0.00001 -0.00008 0.00002 -0.00017 0.00075 0.00071 -0.00090 0.00028 -0.00004 -0.00006 0.00021 0.00000 -0.00033 0.00145 0.00058 0.00023 -0.00015 -0.00033 0.00003 -0.00007 0.00138 0.00010 0.00005 -0.00010 -0.00002 0.00001 0.00001 0.00004 0.00029 -0.00006 -0.00009 -0.00026 0.00039 0.00111 0.00021 0.00002 -0.00020 0.00027 -0.00001 -0.00074 0.00008 -0.00044 -0.00103 -0.00039 -0.00097 0.00016 0.00007 0.00013 0.00005 0.00056 0.00040 0.00070 0.00054 -0.00009 -0.00231 0.00102 -0.00119 -0.00128 -0.00268 -0.00090 0.00081 -0.00079 0.00092 0.00113 0.00113 0.00110 0.00006 0.00006 0.00003 -0.00062 -0.00065 0.00236 0.00087 -0.00172 0.00244 0.00251 0.00245 2.06458 1.92070 1.90571 2.57519 2.99307 1.86033 3.27705 1.81913 1.85528 3.44333 3.05095 1.81977 2.80448 3.21060 1.86540 3.32203 1.81852 1.84609 1.84069 1.83804 1.84693 1.81624 2.71859 2.60177 2.68381 1.92322 1.84893 1.83917 1.85792 2.14556 1.87445 2.05424 1.96728 1.92639 1.93592 1.83451 1.86526 2.80866 2.06826 1.81103 1.83809 1.92066 1.74890 1.80192 1.97502 2.18239 1.87531 1.83929 1.94104 1.92279 1.94159 1.87605 1.93956 2.25631 3.12103 3.16578 2.99479 2.94402 2.92533 2.89068 3.25019 2.92603 3.23965 3.04468 3.17129 3.04734 2.26569 -1.71475 -2.03367 0.26908 -0.07910 -2.06843 1.87915 -0.11017 0.37296 2.22991 -1.56438 0.29257 -2.87832 0.96166 -0.72163 3.11835 -1.76031 2.15285 -0.57853 1.73221 1.35960 -2.61284 1.21998 -2.95730 -0.79877 -2.72672 -0.62082 1.53772 0.14631 -1.91193 2.08834 0.05921 -2.01464 -1.91176 2.26588 0.13885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.003335 0.000867 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.921158e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.0851610809 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) -0.0268056653 0.000000 1.092474 0.000000 1.016470 1.730125 0.000000 2.959878 1.945458 3.186420 0.000000 4.103394 3.970638 3.479092 3.593662 0.000000 5.023411 4.930845 4.351511 4.480392 0.962639 0.000000 2.608336 3.007953 2.997416 4.284892 4.467096 5.185890 0.000000 1.008347 1.677898 1.610435 3.397992 4.174617 5.044173 1.615015 0.000000 3.827335 3.745477 3.348295 3.588394 0.981760 1.557598 3.674113 3.672431 0.000000 3.230483 3.742412 3.682915 5.151401 5.376213 6.056529 0.962976 2.232468 4.568073 0.000000 2.451637 1.362863 2.976643 0.984445 4.189654 5.120370 3.794481 2.844581 4.016291 4.567963 0.000000 2.831554 1.879530 3.448949 1.583548 4.366647 5.254384 3.414603 2.881405 3.996901 4.155708 0.987127 0.000000 3.661269 3.096799 4.310300 3.192270 4.918578 5.682724 2.828139 3.189007 4.237215 3.386078 2.710454 1.758195 0.000000 4.394095 3.817685 4.909156 3.565650 4.856003 5.506832 3.316853 3.895676 4.137383 3.894269 3.317617 2.372304 0.962332 0.000000 3.214229 2.934450 3.819704 3.499091 4.655468 5.412079 1.876332 2.532981 3.881435 2.439369 2.989704 2.204769 0.976919 1.541640 0.000000 2.587603 3.159965 1.583517 4.082350 2.836929 3.491997 3.846756 2.912439 2.950033 4.535456 4.190959 4.652653 5.411413 5.815473 4.866234 0.000000 3.052168 3.336171 2.124655 3.780796 1.926852 2.569832 4.117201 3.344840 2.241059 4.918829 4.101627 4.533914 5.314834 5.582481 4.866216 0.974065 0.000000 2.861098 3.572365 2.000081 4.633821 3.034037 3.580030 3.428212 2.855998 2.899602 4.024074 4.658667 4.949274 5.397935 5.757639 4.717468 0.972650 1.526062 0.000000 4.130772 3.345499 3.949443 1.734312 2.777018 3.453823 5.282867 4.552624 3.149389 6.229718 2.709280 3.122627 4.383633 4.435209 4.640928 4.204923 3.548346 4.813212 0.000000 4.061255 3.483803 3.694210 2.301425 1.822490 2.480611 4.993663 4.386133 2.313635 5.955219 3.173098 3.505258 4.529465 4.519210 4.609762 3.638337 2.852002 4.166710 0.977343 0.000000 4.765159 4.004263 4.506675 2.417020 3.307581 3.859864 6.161829 5.308563 3.871650 7.104228 3.381034 3.924957 5.294555 5.360607 5.574557 4.630808 3.958189 5.345497 0.961123 1.562711 0.000000 3.409372 3.807568 3.369621 4.729503 3.722417 4.238046 1.484034 2.580802 2.837286 2.030974 4.528823 4.189035 3.598001 3.742296 2.716333 3.595213 3.663929 2.963913 5.260010 4.725200 6.127993 0.000000 3.563285 3.589988 3.444014 3.900272 2.665878 3.184767 2.324755 2.985543 1.699066 3.142417 3.954729 3.598849 3.186137 3.094636 2.595352 3.572061 3.272744 3.213163 4.124022 3.552716 5.011465 1.438617 0.000000 4.705278 5.087110 4.724976 5.927181 4.759569 5.094743 2.361560 3.796946 3.822276 2.439035 5.706890 5.217048 4.228475 4.189635 3.361570 4.872758 4.917411 4.134598 6.413789 5.859562 7.306708 1.376801 2.323911 0.000000 3.427524 4.094200 3.036358 5.190223 3.594560 4.030341 2.381778 2.823719 2.946572 2.800724 5.068421 4.986256 4.781093 5.012903 3.921147 2.760191 3.001122 1.896775 5.545929 4.889576 6.289293 1.420243 2.305380 2.306989 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:-.5658,.361,2.0455;-1.3515,.8667,1.4795;-.613,-.6426,1.8916;-2.7057,.9413,.0847;-1.1134,-1.9758,-1.2827;-.9798,-2.66,-1.9465;1.5385,1.0458,.6647;.3059,.6543,1.6321;-.3606,-1.3518,-1.371;2.3277,1.4178,1.0723;-2.2219,1.5524,.6861;-1.6543,2.1251,.1166;-.2309,2.8208,-.6456;-.1553,2.7739,-1.6038;.5049,2.2777,-.302;-.4351,-2.1574,1.4659;-.8455,-2.3103,.5959;.5172,-2.1706,1.2685;-3.3002,-.2909,-.9812;-2.6362,-.9797,-1.1809;-4.1522,-.7277,-.8971;1.9055,-.0494,-.2671;.8151,-.137,-1.2014;3.0928,.2202,-.9099;1.9701,-1.2848,.4305; 0.7992562 0.5585596 0.4723275 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= 1.88D-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 -860.031681990644 -860.031681991 1 8.574102743898e+02 -3.680179209752e+03 1.142678897956e+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 9.16D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.02D+00 1.78D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.26D-02 1.37D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.56D-04 8.75D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.35D-07 3.45D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.34D-10 1.14D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.90D-13 4.17D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.01D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.874 1.450 75.605 1.296 -0.351 70.066 92.998 1.921 88.196 1.411 -0.043 86.154 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4035.200S Mon Apr 24 23:22:24 2023 -24.65551 -24.64443 -24.63379 -19.18687 -19.17303 -19.15428 -19.15095 -19.14806 -19.14725 -19.14151 -6.86169 -1.20195 -1.16125 -1.15381 -1.09445 -1.06333 -1.04847 -1.03937 -1.03646 -1.03219 -1.02106 -0.59840 -0.59505 -0.58866 -0.58030 -0.56934 -0.56421 -0.55746 -0.55149 -0.52797 -0.50782 -0.50087 -0.46469 -0.45879 -0.43876 -0.43395 -0.43130 -0.41940 -0.41696 -0.40674 -0.40091 -0.39196 -0.39133 -0.37078 -0.36782 -0.36647 -0.35387 -0.34781 -0.34674 -0.34133 -0.33365 -0.02515 -0.00235 0.01782 0.02258 0.04253 0.05261 0.07420 0.07877 0.09061 0.09824 0.10640 0.11235 0.11711 0.12407 0.13540 0.14172 0.14648 0.15425 0.15531 0.16178 0.16803 0.17412 0.18668 0.19263 0.19645 0.20394 0.21378 0.21922 0.22669 0.22797 0.23021 0.23736 0.24338 0.24913 0.25695 0.26420 0.26659 0.27005 0.27226 0.28172 0.28831 0.29379 0.30535 0.30963 0.31341 0.31686 0.32298 0.33368 0.34269 0.35502 0.36405 0.37890 0.38117 0.40073 0.42183 0.43161 0.44947 0.45999 0.46126 0.47582 0.48556 0.48914 0.50300 0.51573 0.52650 0.53658 0.54498 0.55205 0.55690 0.57449 0.57715 0.58741 0.59976 0.60150 0.61550 0.62186 0.64149 0.65482 0.65776 0.76661 0.91308 0.92844 0.94138 0.94542 0.96031 0.96841 0.97858 0.98370 0.99663 1.00274 1.00695 1.02047 1.02751 1.03489 1.05075 1.05499 1.06384 1.06611 1.08685 1.09720 1.11820 1.14177 1.18275 1.19597 1.24168 1.24516 1.25376 1.26434 1.27264 1.28886 1.29722 1.30780 1.32681 1.33099 1.34497 1.35995 1.37958 1.38296 1.39330 1.40056 1.40806 1.42947 1.43895 1.44071 1.45122 1.46163 1.46561 1.47937 1.49212 1.50454 1.51963 1.52560 1.53624 1.57140 1.58708 1.58938 1.60973 1.62053 1.65553 1.66797 1.69063 1.69827 1.71098 1.73022 1.75279 1.78275 1.79436 1.82205 1.85399 1.96978 1.97680 1.99873 2.01609 2.02483 2.05484 2.08422 2.13153 2.16489 2.18237 2.20460 2.22743 2.23962 2.26694 2.28157 2.29626 2.36054 2.37107 2.42322 2.42466 2.44819 2.45514 2.49618 2.53280 2.62561 2.64593 2.66085 2.67749 2.69496 2.70810 2.72557 2.75521 2.78764 2.82422 2.93393 3.04770 3.05934 3.07931 3.09300 3.11030 3.11183 3.12389 3.12701 3.14597 3.15266 3.17625 3.19680 3.22531 3.27386 3.27986 3.28334 3.29277 3.31129 3.31888 3.35124 3.48663 3.51896 3.64820 3.66934 3.69468 3.70001 3.70690 3.78842 3.80278 3.80708 3.82083 3.83233 3.84230 3.84826 3.86903 3.87520 3.87918 3.88452 3.89408 3.91459 3.92240 3.92858 3.96398 3.99156 4.08894 4.22893 4.25325 4.36145 4.65296 4.66391 4.94412 4.95938 4.98463 5.00323 5.00656 5.07864 5.16147 5.29265 5.33737 5.35499 5.38596 5.40166 5.43254 5.54169 5.61221 5.63113 5.65117 5.65876 5.67190 5.68669 5.82214 6.31693 6.33077 6.36048 6.40528 6.42694 6.45985 6.50545 6.61385 6.66934 14.54658 49.84926 49.86934 49.88131 49.89252 49.91682 49.91973 49.96305 66.83109 66.84300 66.85555 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 -0.661218 0.490819 0.458945 0.423459 -0.648960 0.310357 -0.873278 0.418880 0.287365 0.311792 -0.686608 0.384959 -0.608274 0.265693 0.354382 -0.593443 0.338226 0.290906 -0.669407 0.371570 0.287043 0.904049 -0.444487 -0.295699 -0.417069 -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 0.707426 -0.051238 -0.561486 0.121810 0.011801 0.035689 -0.010795 0.904049 -0.444487 -0.295699 -0.417069 0.00000 -1.33290870e+00 -6.92819756e-01 -6.02879138e-01 7.98737861e+01 1.44996148e+00 7.56050055e+01 1.29626492e+00 -3.51049893e-01 7.00657816e+01 -2.9441 -0.0003 0.0005 0.0007 1.1886 3.8582 31.6322 52.9178 55.1528 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 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6295 52.9164 55.1516 57.9370 69.6288 78.9615 94.2296 116.3426 153.1304 160.0394 173.1087 194.4619 196.3101 214.7520 229.7014 252.9210 269.6641 274.6423 314.6328 339.1079 339.5468 359.8814 388.7496 401.3223 421.7140 431.9395 460.1985 493.5973 504.0269 509.3634 521.5303 639.5830 661.4099 697.9294 722.4990 735.8360 736.4498 804.3795 851.7648 868.3601 909.7005 943.1165 992.1178 1006.8888 1068.6611 1091.1978 1208.6304 1404.9566 1638.6507 1641.2784 1653.9640 1663.1602 1707.4113 1757.5410 1810.5414 1870.2614 2860.2164 3049.2461 3400.5660 3437.9866 3507.5843 3578.1942 3591.7826 3656.7287 3712.3691 3857.1378 3873.2430 3877.3170 3892.6851 7.2437 4.9708 5.2476 7.0697 6.8377 7.9199 6.9885 6.3333 5.5789 5.6196 3.1893 1.5548 3.9251 5.5555 4.9174 2.3164 4.8709 1.8523 6.0283 3.4543 1.2686 4.2461 1.0375 1.1206 2.0079 1.4263 1.8324 4.5803 1.7551 2.1563 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.031682 3.021E-9 1.012E-5 0.1903238 0.2099533 -859.8217287 -859.8207845 -859.8889508 -2.3241751,-3.6859817,6.0101567,-1.2985454,-10.9553813,1.2277351 C01 [X(B1F3H14O7)] 1.2879636 -0.0815279 -0.977042 -1.1103803 0.1606482 -0.0669906 0.1780722 -0.9829803 0.2232392 -0.0609022 0.2278395 -0.8182795 0.9622596 -0.6687815 0.1160744 -0.7076109 0.9525731 -0.06649 0.0827194 -0.0297333 0.271019 0.2548836 -0.0104859 0.0699197 -0.0163845 0.4737296 -0.3317671 0.1025578 -0.3607248 1.0449654 0.4451835 -0.0255039 -0.2309136 -0.0184222 0.2291984 0.0041 -0.2635441 0.0259513 0.7749198 -0.8015962 0.0757252 0.1280469 0.0835885 -0.6876146 0.0375183 0.1100795 0.0220981 -0.6897386 0.267281 -0.0307773 -0.0678336 -0.0310572 0.3009239 -0.0398336 -0.0239603 -0.0135505 0.2867666 -0.8831144 -0.0798391 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-0.000009196 -0.000000486 -0.000014293 0.000002255 -0.000000954 0.000015765 -0.000008548 -0.000007669 -0.000037051 -0.000020289 0.000004575 -0.000004513 -0.000001467 0.000003306 0.000004247 0.000009086 0.000004928 -0.000014089 0.000005928 0.000001396 0.000005408 -0.000009973 0.000001824 0.000002347 0.000019878 -0.000018106 -0.000001562 -0.000000970 0.000006102 0.000001003 -0.000009834 0.000006234 0.000009816 0.000007104 -0.000011585 -0.000002753 0.000004455 0.000001877 -0.000000753 -0.000003878 0.000009174 0.000012854 0.000007491 0.000004117 -0.000013374 0.000007327 0.000003291 -0.000004753 -0.000006255 -0.000005200 -0.000002364 0.000013976 0.000015543 0.000001575 -0.000003671 -0.000014737 -0.000001022 -0.000000617 0.000003444 -0.000003556 -0.000007506 -0.000000189 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:.6806,1.5281,1.4461;1.4784,.7835,1.4973;.6783,1.9777,.5345;2.8086,-.3865,.6933;1.0577,.1467,-2.3993;.8803,-.0066,-3.333;-1.4147,-.02,1.3174;-.184,1.0112,1.4915;.3332,-.2919,-1.9028;-2.1781,.0916,1.8937;2.365,-.2496,1.5614;1.8142,-1.051,1.7312;.4107,-2.0906,1.9329;.3154,-2.8497,1.3491;-.3431,-1.5063,1.7212;.4225,2.4951,-.9401;.8093,1.8746,-1.5836;-.5329,2.3299,-1.0177;3.3256,-.5468,-.9544;2.6267,-.3232,-1.6;4.1577,-.2177,-1.305;-1.8493,-.16,-.0946;-.7815,-.8628,-.7546;-3.0344,-.8549,-.1847;-1.9583,1.1189,-.7025; 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:.6806,1.5281,1.4461;1.4784,.7835,1.4973;.6783,1.9777,.5345;2.8086,-.3865,.6933;1.0577,.1467,-2.3993;.8803,-.0066,-3.333;-1.4147,-.02,1.3174;-.184,1.0112,1.4915;.3332,-.2919,-1.9028;-2.1781,.0916,1.8937;2.365,-.2496,1.5614;1.8142,-1.051,1.7312;.4107,-2.0906,1.9329;.3154,-2.8497,1.3491;-.3431,-1.5063,1.7212;.4225,2.4951,-.9401;.8093,1.8746,-1.5836;-.5329,2.3299,-1.0177;3.3256,-.5468,-.9544;2.6267,-.3232,-1.6;4.1577,-.2177,-1.305;-1.8493,-.16,-.0946;-.7815,-.8628,-.7546;-3.0344,-.8549,-.1847;-1.9583,1.1189,-.7025; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #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/ CONF22 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 51 820.0851610809 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) -0.0268056653 0.000000 1.092474 0.000000 1.016470 1.730125 0.000000 2.959878 1.945458 3.186420 0.000000 4.103394 3.970638 3.479092 3.593662 0.000000 5.023411 4.930845 4.351511 4.480392 0.962639 0.000000 2.608336 3.007953 2.997416 4.284892 4.467096 5.185890 0.000000 1.008347 1.677898 1.610435 3.397992 4.174617 5.044173 1.615015 0.000000 3.827335 3.745477 3.348295 3.588394 0.981760 1.557598 3.674113 3.672431 0.000000 3.230483 3.742412 3.682915 5.151401 5.376213 6.056529 0.962976 2.232468 4.568073 0.000000 2.451637 1.362863 2.976643 0.984445 4.189654 5.120370 3.794481 2.844581 4.016291 4.567963 0.000000 2.831554 1.879530 3.448949 1.583548 4.366647 5.254384 3.414603 2.881405 3.996901 4.155708 0.987127 0.000000 3.661269 3.096799 4.310300 3.192270 4.918578 5.682724 2.828139 3.189007 4.237215 3.386078 2.710454 1.758195 0.000000 4.394095 3.817685 4.909156 3.565650 4.856003 5.506832 3.316853 3.895676 4.137383 3.894269 3.317617 2.372304 0.962332 0.000000 3.214229 2.934450 3.819704 3.499091 4.655468 5.412079 1.876332 2.532981 3.881435 2.439369 2.989704 2.204769 0.976919 1.541640 0.000000 2.587603 3.159965 1.583517 4.082350 2.836929 3.491997 3.846756 2.912439 2.950033 4.535456 4.190959 4.652653 5.411413 5.815473 4.866234 0.000000 3.052168 3.336171 2.124655 3.780796 1.926852 2.569832 4.117201 3.344840 2.241059 4.918829 4.101627 4.533914 5.314834 5.582481 4.866216 0.974065 0.000000 2.861098 3.572365 2.000081 4.633821 3.034037 3.580030 3.428212 2.855998 2.899602 4.024074 4.658667 4.949274 5.397935 5.757639 4.717468 0.972650 1.526062 0.000000 4.130772 3.345499 3.949443 1.734312 2.777018 3.453823 5.282867 4.552624 3.149389 6.229718 2.709280 3.122627 4.383633 4.435209 4.640928 4.204923 3.548346 4.813212 0.000000 4.061255 3.483803 3.694210 2.301425 1.822490 2.480611 4.993663 4.386133 2.313635 5.955219 3.173098 3.505258 4.529465 4.519210 4.609762 3.638337 2.852002 4.166710 0.977343 0.000000 4.765159 4.004263 4.506675 2.417020 3.307581 3.859864 6.161829 5.308563 3.871650 7.104228 3.381034 3.924957 5.294555 5.360607 5.574557 4.630808 3.958189 5.345497 0.961123 1.562711 0.000000 3.409372 3.807568 3.369621 4.729503 3.722417 4.238046 1.484034 2.580802 2.837286 2.030974 4.528823 4.189035 3.598001 3.742296 2.716333 3.595213 3.663929 2.963913 5.260010 4.725200 6.127993 0.000000 3.563285 3.589988 3.444014 3.900272 2.665878 3.184767 2.324755 2.985543 1.699066 3.142417 3.954729 3.598849 3.186137 3.094636 2.595352 3.572061 3.272744 3.213163 4.124022 3.552716 5.011465 1.438617 0.000000 4.705278 5.087110 4.724976 5.927181 4.759569 5.094743 2.361560 3.796946 3.822276 2.439035 5.706890 5.217048 4.228475 4.189635 3.361570 4.872758 4.917411 4.134598 6.413789 5.859562 7.306708 1.376801 2.323911 0.000000 3.427524 4.094200 3.036358 5.190223 3.594560 4.030341 2.381778 2.823719 2.946572 2.800724 5.068421 4.986256 4.781093 5.012903 3.921147 2.760191 3.001122 1.896775 5.545929 4.889576 6.289293 1.420243 2.305380 2.306989 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:-.5658,.361,2.0455;-1.3515,.8667,1.4795;-.613,-.6426,1.8916;-2.7057,.9413,.0847;-1.1134,-1.9758,-1.2827;-.9798,-2.66,-1.9465;1.5385,1.0458,.6647;.3059,.6543,1.6321;-.3606,-1.3518,-1.371;2.3277,1.4178,1.0723;-2.2219,1.5524,.6861;-1.6543,2.1251,.1166;-.2309,2.8208,-.6456;-.1553,2.7739,-1.6038;.5049,2.2777,-.302;-.4351,-2.1574,1.4659;-.8455,-2.3103,.5959;.5172,-2.1706,1.2685;-3.3002,-.2909,-.9812;-2.6362,-.9797,-1.1809;-4.1522,-.7277,-.8971;1.9055,-.0494,-.2671;.8151,-.137,-1.2014;3.0928,.2202,-.9099;1.9701,-1.2848,.4305; 0.7992562 0.5585596 0.4723275 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= 1.88D-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 -860.031681990630 -860.031681991 1 8.574102712900e+02 -3.680179206404e+03 1.142678897708e+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. PT45.600S Mon Apr 24 23:22:30 2023 -24.65551 -24.64443 -24.63379 -19.18687 -19.17303 -19.15428 -19.15095 -19.14806 -19.14725 -19.14151 -6.86169 -1.20195 -1.16125 -1.15381 -1.09445 -1.06333 -1.04847 -1.03937 -1.03646 -1.03219 -1.02106 -0.59840 -0.59505 -0.58866 -0.58030 -0.56934 -0.56421 -0.55746 -0.55149 -0.52797 -0.50782 -0.50087 -0.46469 -0.45879 -0.43876 -0.43395 -0.43130 -0.41940 -0.41696 -0.40674 -0.40091 -0.39196 -0.39133 -0.37078 -0.36782 -0.36647 -0.35387 -0.34781 -0.34674 -0.34133 -0.33365 -0.02515 -0.00235 0.01782 0.02258 0.04253 0.05261 0.07420 0.07877 0.09061 0.09824 0.10640 0.11235 0.11711 0.12407 0.13540 0.14172 0.14648 0.15425 0.15531 0.16178 0.16803 0.17412 0.18668 0.19263 0.19645 0.20394 0.21378 0.21922 0.22669 0.22797 0.23021 0.23736 0.24338 0.24913 0.25695 0.26420 0.26659 0.27005 0.27226 0.28172 0.28831 0.29379 0.30535 0.30963 0.31341 0.31686 0.32298 0.33368 0.34269 0.35502 0.36405 0.37890 0.38117 0.40073 0.42183 0.43161 0.44947 0.45999 0.46126 0.47582 0.48556 0.48914 0.50300 0.51573 0.52650 0.53658 0.54498 0.55205 0.55690 0.57449 0.57715 0.58741 0.59976 0.60150 0.61550 0.62186 0.64149 0.65482 0.65776 0.76661 0.91308 0.92844 0.94138 0.94542 0.96031 0.96841 0.97858 0.98370 0.99663 1.00274 1.00695 1.02047 1.02751 1.03489 1.05075 1.05499 1.06384 1.06611 1.08685 1.09720 1.11820 1.14177 1.18275 1.19597 1.24168 1.24516 1.25376 1.26434 1.27264 1.28886 1.29722 1.30780 1.32681 1.33099 1.34497 1.35995 1.37958 1.38296 1.39330 1.40056 1.40806 1.42947 1.43895 1.44071 1.45122 1.46163 1.46561 1.47937 1.49212 1.50454 1.51963 1.52560 1.53624 1.57140 1.58708 1.58938 1.60973 1.62053 1.65553 1.66797 1.69063 1.69827 1.71098 1.73022 1.75279 1.78275 1.79436 1.82205 1.85399 1.96978 1.97680 1.99873 2.01609 2.02483 2.05484 2.08422 2.13153 2.16489 2.18237 2.20460 2.22743 2.23962 2.26694 2.28157 2.29626 2.36054 2.37107 2.42322 2.42466 2.44819 2.45514 2.49618 2.53280 2.62561 2.64593 2.66085 2.67749 2.69496 2.70810 2.72557 2.75521 2.78764 2.82422 2.93393 3.04770 3.05934 3.07931 3.09300 3.11030 3.11183 3.12389 3.12701 3.14597 3.15266 3.17625 3.19680 3.22531 3.27386 3.27986 3.28334 3.29277 3.31129 3.31888 3.35124 3.48663 3.51896 3.64820 3.66934 3.69468 3.70001 3.70690 3.78842 3.80278 3.80708 3.82083 3.83233 3.84230 3.84826 3.86903 3.87520 3.87918 3.88452 3.89408 3.91459 3.92240 3.92858 3.96398 3.99156 4.08894 4.22893 4.25325 4.36145 4.65296 4.66391 4.94412 4.95938 4.98463 5.00323 5.00656 5.07864 5.16147 5.29265 5.33737 5.35499 5.38596 5.40166 5.43254 5.54169 5.61221 5.63113 5.65117 5.65876 5.67190 5.68669 5.82214 6.31693 6.33077 6.36048 6.40528 6.42694 6.45985 6.50545 6.61385 6.66934 14.54658 49.84926 49.86934 49.88131 49.89252 49.91682 49.91973 49.96305 66.83109 66.84300 66.85555 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 -0.661218 0.490819 0.458945 0.423459 -0.648960 0.310357 -0.873278 0.418880 0.287365 0.311792 -0.686608 0.384959 -0.608274 0.265693 0.354382 -0.593443 0.338226 0.290905 -0.669407 0.371570 0.287043 0.904048 -0.444487 -0.295698 -0.417069 -0.00000 -3.3879 -1.7610 -1.5324 4.1143 -69.1608 -66.2494 -66.9388 11.3804 10.2333 6.0175 -1.7112 1.2002 0.5109 11.3804 10.2333 6.0175 -65.3350 -34.7887 -25.8619 5.3622 -14.9893 8.5459 7.3911 -0.7832 -34.6142 -0.3811 -1285.6698 -987.1165 -565.7864 126.9849 91.4051 34.2170 51.2123 19.2093 20.1708 -381.4319 -347.9484 -201.6601 27.4880 41.6421 15.8685 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.031682 RMSD=3.121e-09 Dipole=1.2879636,-0.0815275,-0.9770419 Quadrupole=-2.3241725,-3.6859821,6.0101546,-1.2985424,-10.9553817,1.2277361 PG=C01 [X(B1F3H14O7)] 0 0.6806075519 1.5280727746 1.4461072771 0 1.4783780525 0.783463606 1.4972772839 0 0.6782915805 1.9777267252 0.5345059307 0 2.8086299983 -0.3865301704 0.6933170317 0 1.0577379781 0.1466862597 -2.3993297561 0 0.880303916 -0.0065536204 -3.3329828654 0 -1.4146932149 -0.0200128432 1.3174213096 0 -0.1839862318 1.0111732169 1.4914550768 0 0.333214566 -0.2919483029 -1.9028234239 0 -2.1780973113 0.0915847944 1.8936884233 0 2.3649691648 -0.2496105007 1.5613895602 0 1.8141506373 -1.0509804966 1.7311711133 0 0.4107025693 -2.0906402272 1.9328895831 0 0.3153729871 -2.8497435079 1.3491454808 0 -0.343057253 -1.5063481593 1.7211839384 0 0.4224992782 2.4951352054 -0.9400736938 0 0.8092601262 1.8745747668 -1.583598093 0 -0.5328659729 2.3299164177 -1.0177127859 0 3.3255667665 -0.5467999278 -0.9543867308 0 2.626737665 -0.3232471955 -1.6000354383 0 4.1577168461 -0.217673996 -1.3050417135 0 -1.8492691627 -0.160020497 -0.0946331289 0 -0.7814747813 -0.8627907465 -0.7545936132 0 -3.0344128684 -0.8549320577 -0.1847056881 0 -1.9583057001 1.1189094098 -0.7025305967 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=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.6806,1.5281,1.4461;1.4784,.7835,1.4973;.6783,1.9777,.5345;2.8086,-.3865,.6933;1.0577,.1467,-2.3993;.8803,-.0066,-3.333;-1.4147,-.02,1.3174;-.184,1.0112,1.4915;.3332,-.2919,-1.9028;-2.1781,.0916,1.8937;2.365,-.2496,1.5614;1.8142,-1.051,1.7312;.4107,-2.0906,1.9329;.3154,-2.8497,1.3491;-.3431,-1.5063,1.7212;.4225,2.4951,-.9401;.8093,1.8746,-1.5836;-.5329,2.3299,-1.0177;3.3256,-.5468,-.9544;2.6267,-.3232,-1.6;4.1577,-.2177,-1.305;-1.8493,-.16,-.0946;-.7815,-.8628,-.7546;-3.0344,-.8549,-.1847;-1.9583,1.1189,-.7025; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #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/ CONF22 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 51 820.0851610809 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) -0.0268056653 0.000000 1.092474 0.000000 1.016470 1.730125 0.000000 2.959878 1.945458 3.186420 0.000000 4.103394 3.970638 3.479092 3.593662 0.000000 5.023411 4.930845 4.351511 4.480392 0.962639 0.000000 2.608336 3.007953 2.997416 4.284892 4.467096 5.185890 0.000000 1.008347 1.677898 1.610435 3.397992 4.174617 5.044173 1.615015 0.000000 3.827335 3.745477 3.348295 3.588394 0.981760 1.557598 3.674113 3.672431 0.000000 3.230483 3.742412 3.682915 5.151401 5.376213 6.056529 0.962976 2.232468 4.568073 0.000000 2.451637 1.362863 2.976643 0.984445 4.189654 5.120370 3.794481 2.844581 4.016291 4.567963 0.000000 2.831554 1.879530 3.448949 1.583548 4.366647 5.254384 3.414603 2.881405 3.996901 4.155708 0.987127 0.000000 3.661269 3.096799 4.310300 3.192270 4.918578 5.682724 2.828139 3.189007 4.237215 3.386078 2.710454 1.758195 0.000000 4.394095 3.817685 4.909156 3.565650 4.856003 5.506832 3.316853 3.895676 4.137383 3.894269 3.317617 2.372304 0.962332 0.000000 3.214229 2.934450 3.819704 3.499091 4.655468 5.412079 1.876332 2.532981 3.881435 2.439369 2.989704 2.204769 0.976919 1.541640 0.000000 2.587603 3.159965 1.583517 4.082350 2.836929 3.491997 3.846756 2.912439 2.950033 4.535456 4.190959 4.652653 5.411413 5.815473 4.866234 0.000000 3.052168 3.336171 2.124655 3.780796 1.926852 2.569832 4.117201 3.344840 2.241059 4.918829 4.101627 4.533914 5.314834 5.582481 4.866216 0.974065 0.000000 2.861098 3.572365 2.000081 4.633821 3.034037 3.580030 3.428212 2.855998 2.899602 4.024074 4.658667 4.949274 5.397935 5.757639 4.717468 0.972650 1.526062 0.000000 4.130772 3.345499 3.949443 1.734312 2.777018 3.453823 5.282867 4.552624 3.149389 6.229718 2.709280 3.122627 4.383633 4.435209 4.640928 4.204923 3.548346 4.813212 0.000000 4.061255 3.483803 3.694210 2.301425 1.822490 2.480611 4.993663 4.386133 2.313635 5.955219 3.173098 3.505258 4.529465 4.519210 4.609762 3.638337 2.852002 4.166710 0.977343 0.000000 4.765159 4.004263 4.506675 2.417020 3.307581 3.859864 6.161829 5.308563 3.871650 7.104228 3.381034 3.924957 5.294555 5.360607 5.574557 4.630808 3.958189 5.345497 0.961123 1.562711 0.000000 3.409372 3.807568 3.369621 4.729503 3.722417 4.238046 1.484034 2.580802 2.837286 2.030974 4.528823 4.189035 3.598001 3.742296 2.716333 3.595213 3.663929 2.963913 5.260010 4.725200 6.127993 0.000000 3.563285 3.589988 3.444014 3.900272 2.665878 3.184767 2.324755 2.985543 1.699066 3.142417 3.954729 3.598849 3.186137 3.094636 2.595352 3.572061 3.272744 3.213163 4.124022 3.552716 5.011465 1.438617 0.000000 4.705278 5.087110 4.724976 5.927181 4.759569 5.094743 2.361560 3.796946 3.822276 2.439035 5.706890 5.217048 4.228475 4.189635 3.361570 4.872758 4.917411 4.134598 6.413789 5.859562 7.306708 1.376801 2.323911 0.000000 3.427524 4.094200 3.036358 5.190223 3.594560 4.030341 2.381778 2.823719 2.946572 2.800724 5.068421 4.986256 4.781093 5.012903 3.921147 2.760191 3.001122 1.896775 5.545929 4.889576 6.289293 1.420243 2.305380 2.306989 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:-.5658,.361,2.0455;-1.3515,.8667,1.4795;-.613,-.6426,1.8916;-2.7057,.9413,.0847;-1.1134,-1.9758,-1.2827;-.9798,-2.66,-1.9465;1.5385,1.0458,.6647;.3059,.6543,1.6321;-.3606,-1.3518,-1.371;2.3277,1.4178,1.0723;-2.2219,1.5524,.6861;-1.6543,2.1251,.1166;-.2309,2.8208,-.6456;-.1553,2.7739,-1.6038;.5049,2.2777,-.302;-.4351,-2.1574,1.4659;-.8455,-2.3103,.5959;.5172,-2.1706,1.2685;-3.3002,-.2909,-.9812;-2.6362,-.9797,-1.1809;-4.1522,-.7277,-.8971;1.9055,-.0494,-.2671;.8151,-.137,-1.2014;3.0928,.2202,-.9099;1.9701,-1.2848,.4305; 0.7992562 0.5585596 0.4723275 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= 1.88D-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 -860.031681990630 -860.031681991 1 8.574102712900e+02 -3.680179206404e+03 1.142678897708e+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 7.6162 162.79 0.0290 0.000 51 52 0.65774 51 53 -0.18728 51 54 0.12044 -859.751792893 2 Singlet-A 7.7921 159.11 0.0107 0.000 50 52 0.65111 50 53 -0.22712 3 Singlet-A 7.8613 157.72 0.0169 0.000 47 52 0.25969 47 53 0.10071 48 52 0.45832 49 52 -0.39190 4 Singlet-A 7.9380 156.19 0.0489 0.000 48 52 0.41777 49 52 0.54060 50 53 0.10484 5 Singlet-A 8.1103 152.87 0.0219 0.000 45 52 -0.13374 47 52 0.56243 48 52 -0.23067 49 52 0.12172 51 52 0.10407 51 53 0.19716 6 Singlet-A 8.2513 150.26 0.0589 0.000 44 52 0.13216 45 52 0.48755 45 53 0.14343 46 52 -0.30483 51 52 0.11002 51 53 0.26452 7 Singlet-A 8.3087 149.22 0.0300 0.000 45 52 -0.21311 46 52 0.10993 47 52 -0.23839 48 52 0.11484 49 52 -0.10373 51 52 0.17084 51 53 0.54206 8 Singlet-A 8.3576 148.35 0.0088 0.000 48 52 -0.12275 48 53 -0.11243 50 52 0.24301 50 53 0.61642 9 Singlet-A 8.5372 145.23 0.0252 0.000 45 52 0.33036 46 52 0.57785 46 53 -0.18925 10 Singlet-A 8.6318 143.64 0.0004 0.000 44 52 0.64951 45 52 -0.17113 49 53 -0.11667 11 Singlet-A 8.6966 142.57 0.0082 0.000 47 52 0.10956 48 53 -0.16560 49 53 0.24665 51 53 0.20750 51 54 0.46074 51 55 -0.29200 12 Singlet-A 8.7343 141.95 0.0068 0.000 44 52 0.15889 48 53 0.23438 49 53 0.59889 51 54 -0.13976 51 55 0.10547 13 Singlet-A 8.7560 141.60 0.0038 0.000 47 52 -0.13921 48 53 0.55649 48 55 0.10085 49 53 -0.13162 51 54 0.19083 51 55 -0.17232 14 Singlet-A 8.8688 139.80 0.0042 0.000 47 53 0.49325 47 54 0.12956 47 55 0.17553 48 52 -0.11569 48 53 -0.14044 48 54 0.19113 48 55 0.17951 49 54 -0.15704 49 55 -0.13896 51 54 -0.11055 15 Singlet-A 8.9811 138.05 0.0113 0.000 47 53 0.42998 47 54 -0.10158 48 53 0.14434 48 54 -0.25247 48 55 -0.15303 49 53 -0.10575 49 54 0.19245 49 55 0.10563 51 54 0.17583 51 55 0.26719 16 Singlet-A 9.0138 137.55 0.0061 0.000 43 52 -0.12866 50 54 0.59899 50 55 -0.23714 51 55 0.12353 17 Singlet-A 9.0408 137.14 0.0073 0.000 47 53 -0.17651 47 54 0.17782 47 55 0.10222 48 54 0.11352 48 55 0.10427 50 54 -0.12576 51 54 0.34185 51 55 0.45745 18 Singlet-A 9.0961 136.31 0.0172 0.000 45 52 0.11861 45 53 0.27354 46 52 0.17336 46 53 0.59495 19 Singlet-A 9.1658 135.27 0.0156 0.000 43 52 0.61624 44 53 -0.22633 50 55 -0.11333 20 Singlet-A 9.1852 134.98 0.0171 0.000 48 54 0.33859 49 54 0.54749 50 55 0.13774 PT3329.100S Mon Apr 24 23:29:34 2023 -24.65551 -24.64443 -24.63379 -19.18687 -19.17303 -19.15428 -19.15095 -19.14806 -19.14725 -19.14151 -6.86169 -1.20195 -1.16125 -1.15381 -1.09445 -1.06333 -1.04847 -1.03937 -1.03646 -1.03219 -1.02106 -0.59840 -0.59505 -0.58866 -0.58030 -0.56934 -0.56421 -0.55746 -0.55149 -0.52797 -0.50782 -0.50087 -0.46469 -0.45879 -0.43876 -0.43395 -0.43130 -0.41940 -0.41696 -0.40674 -0.40091 -0.39196 -0.39133 -0.37078 -0.36782 -0.36647 -0.35387 -0.34781 -0.34674 -0.34133 -0.33365 -0.02515 -0.00235 0.01782 0.02258 0.04253 0.05261 0.07420 0.07877 0.09061 0.09824 0.10640 0.11235 0.11711 0.12407 0.13540 0.14172 0.14648 0.15425 0.15531 0.16178 0.16803 0.17412 0.18668 0.19263 0.19645 0.20394 0.21378 0.21922 0.22669 0.22797 0.23021 0.23736 0.24338 0.24913 0.25695 0.26420 0.26659 0.27005 0.27226 0.28172 0.28831 0.29379 0.30535 0.30963 0.31341 0.31686 0.32298 0.33368 0.34269 0.35502 0.36405 0.37890 0.38117 0.40073 0.42183 0.43161 0.44947 0.45999 0.46126 0.47582 0.48556 0.48914 0.50300 0.51573 0.52650 0.53658 0.54498 0.55205 0.55690 0.57449 0.57715 0.58741 0.59976 0.60150 0.61550 0.62186 0.64149 0.65482 0.65776 0.76661 0.91308 0.92844 0.94138 0.94542 0.96031 0.96841 0.97858 0.98370 0.99663 1.00274 1.00695 1.02047 1.02751 1.03489 1.05075 1.05499 1.06384 1.06611 1.08685 1.09720 1.11820 1.14177 1.18275 1.19597 1.24168 1.24516 1.25376 1.26434 1.27264 1.28886 1.29722 1.30780 1.32681 1.33099 1.34497 1.35995 1.37958 1.38296 1.39330 1.40056 1.40806 1.42947 1.43895 1.44071 1.45122 1.46163 1.46561 1.47937 1.49212 1.50454 1.51963 1.52560 1.53624 1.57140 1.58708 1.58938 1.60973 1.62053 1.65553 1.66797 1.69063 1.69827 1.71098 1.73022 1.75279 1.78275 1.79436 1.82205 1.85399 1.96978 1.97680 1.99873 2.01609 2.02483 2.05484 2.08422 2.13153 2.16489 2.18237 2.20460 2.22743 2.23962 2.26694 2.28157 2.29626 2.36054 2.37107 2.42322 2.42466 2.44819 2.45514 2.49618 2.53280 2.62561 2.64593 2.66085 2.67749 2.69496 2.70810 2.72557 2.75521 2.78764 2.82422 2.93393 3.04770 3.05934 3.07931 3.09300 3.11030 3.11183 3.12389 3.12701 3.14597 3.15266 3.17625 3.19680 3.22531 3.27386 3.27986 3.28334 3.29277 3.31129 3.31888 3.35124 3.48663 3.51896 3.64820 3.66934 3.69468 3.70001 3.70690 3.78842 3.80278 3.80708 3.82083 3.83233 3.84230 3.84826 3.86903 3.87520 3.87918 3.88452 3.89408 3.91459 3.92240 3.92858 3.96398 3.99156 4.08894 4.22893 4.25325 4.36145 4.65296 4.66391 4.94412 4.95938 4.98463 5.00323 5.00656 5.07864 5.16147 5.29265 5.33737 5.35499 5.38596 5.40166 5.43254 5.54169 5.61221 5.63113 5.65117 5.65876 5.67190 5.68669 5.82214 6.31693 6.33077 6.36048 6.40528 6.42694 6.45985 6.50545 6.61385 6.66934 14.54658 49.84926 49.86934 49.88131 49.89252 49.91682 49.91973 49.96305 66.83109 66.84300 66.85555 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 -0.661218 0.490819 0.458945 0.423459 -0.648960 0.310357 -0.873278 0.418880 0.287365 0.311792 -0.686608 0.384959 -0.608274 0.265693 0.354382 -0.593443 0.338226 0.290905 -0.669407 0.371570 0.287043 0.904048 -0.444487 -0.295698 -0.417069 -0.00000 -3.3879 -1.7610 -1.5324 4.1143 -69.1608 -66.2494 -66.9388 11.3804 10.2333 6.0175 -1.7112 1.2002 0.5109 11.3804 10.2333 6.0175 -65.3350 -34.7887 -25.8619 5.3622 -14.9893 8.5459 7.3911 -0.7832 -34.6142 -0.3811 -1285.6698 -987.1165 -565.7864 126.9849 91.4051 34.2170 51.2123 19.2093 20.1708 -381.4319 -347.9484 -201.6601 27.4880 41.6421 15.8685 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.031682 RMSD=3.122e-09 PG=C01[X(B1F3H14O7)] 0 0.6806075519 1.5280727746 1.4461072771 0 1.4783780525 0.783463606 1.4972772839 0 0.6782915805 1.9777267252 0.5345059307 0 2.8086299983 -0.3865301704 0.6933170317 0 1.0577379781 0.1466862597 -2.3993297561 0 0.880303916 -0.0065536204 -3.3329828654 0 -1.4146932149 -0.0200128432 1.3174213096 0 -0.1839862318 1.0111732169 1.4914550768 0 0.333214566 -0.2919483029 -1.9028234239 0 -2.1780973113 0.0915847944 1.8936884233 0 2.3649691648 -0.2496105007 1.5613895602 0 1.8141506373 -1.0509804966 1.7311711133 0 0.4107025693 -2.0906402272 1.9328895831 0 0.3153729871 -2.8497435079 1.3491454808 0 -0.343057253 -1.5063481593 1.7211839384 0 0.4224992782 2.4951352054 -0.9400736938 0 0.8092601262 1.8745747668 -1.583598093 0 -0.5328659729 2.3299164177 -1.0177127859 0 3.3255667665 -0.5467999278 -0.9543867308 0 2.626737665 -0.3232471955 -1.6000354383 0 4.1577168461 -0.217673996 -1.3050417135 0 -1.8492691627 -0.160020497 -0.0946331289 0 -0.7814747813 -0.8627907465 -0.7545936132 0 -3.0344128684 -0.8549320577 -0.1847056881 0 -1.9583057001 1.1189094098 -0.7025305967 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=checkguess=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:.6806,1.5281,1.4461;1.4784,.7835,1.4973;.6783,1.9777,.5345;2.8086,-.3865,.6933;1.0577,.1467,-2.3993;.8803,-.0066,-3.333;-1.4147,-.02,1.3174;-.184,1.0112,1.4915;.3332,-.2919,-1.9028;-2.1781,.0916,1.8937;2.365,-.2496,1.5614;1.8142,-1.051,1.7312;.4107,-2.0906,1.9329;.3154,-2.8497,1.3491;-.3431,-1.5063,1.7212;.4225,2.4951,-.9401;.8093,1.8746,-1.5836;-.5329,2.3299,-1.0177;3.3256,-.5468,-.9544;2.6267,-.3232,-1.6;4.1577,-.2177,-1.305;-1.8493,-.16,-.0946;-.7815,-.8628,-.7546;-3.0344,-.8549,-.1847;-1.9583,1.1189,-.7025; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #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/ CONF22 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 51 820.0851610809 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) -0.0268056653 0.000000 1.092474 0.000000 1.016470 1.730125 0.000000 2.959878 1.945458 3.186420 0.000000 4.103394 3.970638 3.479092 3.593662 0.000000 5.023411 4.930845 4.351511 4.480392 0.962639 0.000000 2.608336 3.007953 2.997416 4.284892 4.467096 5.185890 0.000000 1.008347 1.677898 1.610435 3.397992 4.174617 5.044173 1.615015 0.000000 3.827335 3.745477 3.348295 3.588394 0.981760 1.557598 3.674113 3.672431 0.000000 3.230483 3.742412 3.682915 5.151401 5.376213 6.056529 0.962976 2.232468 4.568073 0.000000 2.451637 1.362863 2.976643 0.984445 4.189654 5.120370 3.794481 2.844581 4.016291 4.567963 0.000000 2.831554 1.879530 3.448949 1.583548 4.366647 5.254384 3.414603 2.881405 3.996901 4.155708 0.987127 0.000000 3.661269 3.096799 4.310300 3.192270 4.918578 5.682724 2.828139 3.189007 4.237215 3.386078 2.710454 1.758195 0.000000 4.394095 3.817685 4.909156 3.565650 4.856003 5.506832 3.316853 3.895676 4.137383 3.894269 3.317617 2.372304 0.962332 0.000000 3.214229 2.934450 3.819704 3.499091 4.655468 5.412079 1.876332 2.532981 3.881435 2.439369 2.989704 2.204769 0.976919 1.541640 0.000000 2.587603 3.159965 1.583517 4.082350 2.836929 3.491997 3.846756 2.912439 2.950033 4.535456 4.190959 4.652653 5.411413 5.815473 4.866234 0.000000 3.052168 3.336171 2.124655 3.780796 1.926852 2.569832 4.117201 3.344840 2.241059 4.918829 4.101627 4.533914 5.314834 5.582481 4.866216 0.974065 0.000000 2.861098 3.572365 2.000081 4.633821 3.034037 3.580030 3.428212 2.855998 2.899602 4.024074 4.658667 4.949274 5.397935 5.757639 4.717468 0.972650 1.526062 0.000000 4.130772 3.345499 3.949443 1.734312 2.777018 3.453823 5.282867 4.552624 3.149389 6.229718 2.709280 3.122627 4.383633 4.435209 4.640928 4.204923 3.548346 4.813212 0.000000 4.061255 3.483803 3.694210 2.301425 1.822490 2.480611 4.993663 4.386133 2.313635 5.955219 3.173098 3.505258 4.529465 4.519210 4.609762 3.638337 2.852002 4.166710 0.977343 0.000000 4.765159 4.004263 4.506675 2.417020 3.307581 3.859864 6.161829 5.308563 3.871650 7.104228 3.381034 3.924957 5.294555 5.360607 5.574557 4.630808 3.958189 5.345497 0.961123 1.562711 0.000000 3.409372 3.807568 3.369621 4.729503 3.722417 4.238046 1.484034 2.580802 2.837286 2.030974 4.528823 4.189035 3.598001 3.742296 2.716333 3.595213 3.663929 2.963913 5.260010 4.725200 6.127993 0.000000 3.563285 3.589988 3.444014 3.900272 2.665878 3.184767 2.324755 2.985543 1.699066 3.142417 3.954729 3.598849 3.186137 3.094636 2.595352 3.572061 3.272744 3.213163 4.124022 3.552716 5.011465 1.438617 0.000000 4.705278 5.087110 4.724976 5.927181 4.759569 5.094743 2.361560 3.796946 3.822276 2.439035 5.706890 5.217048 4.228475 4.189635 3.361570 4.872758 4.917411 4.134598 6.413789 5.859562 7.306708 1.376801 2.323911 0.000000 3.427524 4.094200 3.036358 5.190223 3.594560 4.030341 2.381778 2.823719 2.946572 2.800724 5.068421 4.986256 4.781093 5.012903 3.921147 2.760191 3.001122 1.896775 5.545929 4.889576 6.289293 1.420243 2.305380 2.306989 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:-.5658,.361,2.0455;-1.3515,.8667,1.4795;-.613,-.6426,1.8916;-2.7057,.9413,.0847;-1.1134,-1.9758,-1.2827;-.9798,-2.66,-1.9465;1.5385,1.0458,.6647;.3059,.6543,1.6321;-.3606,-1.3518,-1.371;2.3277,1.4178,1.0723;-2.2219,1.5524,.6861;-1.6543,2.1251,.1166;-.2309,2.8208,-.6456;-.1553,2.7739,-1.6038;.5049,2.2777,-.302;-.4351,-2.1574,1.4659;-.8455,-2.3103,.5959;.5172,-2.1706,1.2685;-3.3002,-.2909,-.9812;-2.6362,-.9797,-1.1809;-4.1522,-.7277,-.8971;1.9055,-.0494,-.2671;.8151,-.137,-1.2014;3.0928,.2202,-.9099;1.9701,-1.2848,.4305; 0.7992562 0.5585596 0.4723275 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= 4.74D-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 -860.037247623475 -860.075608664856 -0.038361041380 -860.075804579842 -0.000195914986 -860.076108017156 -0.000303437314 -860.076125568742 -0.000017551586 -860.076126887909 -0.000001319167 -860.076126995997 -0.000000108088 -860.076127010970 -0.000000014973 -860.076127010990 -0.000000000020 -860.076127011105 -0.000000000115 -860.076127011 10 8.572771952140e+02 -3.680420088756e+03 1.143008411115e+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. PT1523.500S Mon Apr 24 23:32:50 2023 -24.65148 -24.64066 -24.63086 -19.18508 -19.16975 -19.15311 -19.14922 -19.14763 -19.14335 -19.14073 -6.84965 -1.19629 -1.15633 -1.14905 -1.09154 -1.05936 -1.04620 -1.03624 -1.03405 -1.02895 -1.01796 -0.59353 -0.59227 -0.58579 -0.57623 -0.56636 -0.56221 -0.55414 -0.54915 -0.52351 -0.50302 -0.49636 -0.46309 -0.45637 -0.43658 -0.43204 -0.42991 -0.41723 -0.41512 -0.40462 -0.40010 -0.38943 -0.38927 -0.36847 -0.36544 -0.36405 -0.35341 -0.34731 -0.34579 -0.33904 -0.33363 -0.02416 -0.00207 0.01780 0.02250 0.04171 0.05214 0.07390 0.07765 0.08876 0.09719 0.10351 0.11239 0.11562 0.12409 0.13195 0.14029 0.14480 0.15060 0.15290 0.15896 0.16541 0.17091 0.18355 0.18986 0.19199 0.19871 0.20864 0.21616 0.21879 0.22459 0.22693 0.23608 0.23845 0.24091 0.25010 0.25668 0.26190 0.26530 0.26567 0.27617 0.28171 0.28599 0.29182 0.29464 0.30372 0.30873 0.31388 0.32219 0.33442 0.34798 0.35248 0.36201 0.37064 0.38230 0.39046 0.40798 0.41608 0.42977 0.43845 0.44700 0.45559 0.45971 0.46804 0.47145 0.48436 0.49043 0.49631 0.50221 0.51522 0.51811 0.52688 0.53716 0.54750 0.55987 0.56246 0.56635 0.57384 0.58317 0.59069 0.60752 0.61363 0.61670 0.63207 0.64684 0.65746 0.66745 0.67941 0.69792 0.70830 0.73054 0.73790 0.74882 0.75326 0.77037 0.77921 0.78952 0.80240 0.81475 0.82312 0.83838 0.84896 0.85931 0.86510 0.88089 0.89086 0.90015 0.90466 0.91599 0.91842 0.92968 0.93686 0.94973 0.95294 0.96176 0.96883 0.97488 0.98568 0.99172 1.00009 1.00743 1.01444 1.02218 1.03423 1.04136 1.05062 1.06613 1.06792 1.07889 1.08560 1.09755 1.10530 1.11414 1.11988 1.13031 1.13962 1.14507 1.15366 1.17171 1.18508 1.18737 1.19574 1.20734 1.21006 1.22939 1.23129 1.23942 1.25898 1.26548 1.27954 1.28339 1.30714 1.30975 1.31626 1.32710 1.33335 1.34312 1.34556 1.35780 1.36046 1.37614 1.38770 1.39180 1.40262 1.41407 1.42065 1.42952 1.43609 1.44741 1.45745 1.46554 1.47671 1.48691 1.50391 1.51103 1.52698 1.53408 1.54292 1.55136 1.56601 1.58547 1.59158 1.60978 1.61524 1.61791 1.63571 1.64715 1.67418 1.68115 1.69698 1.71500 1.72442 1.74374 1.76408 1.77252 1.78758 1.80811 1.82303 1.83918 1.86111 1.87622 1.88290 1.91768 1.92920 1.93766 1.97003 2.00744 2.03867 2.04862 2.08110 2.11676 2.12260 2.14317 2.17366 2.19706 2.20248 2.23210 2.24023 2.29003 2.34478 2.37176 2.38533 2.43984 2.54935 2.58440 2.63090 2.64930 2.68306 2.69544 2.71279 2.73105 2.74771 2.75251 2.77898 2.79368 2.80897 2.85348 2.86476 2.87812 2.88310 2.94313 2.97114 2.98532 3.00469 3.04297 3.12341 3.13143 3.15602 3.18896 3.19574 3.20522 3.23903 3.24330 3.27126 3.28630 3.30760 3.33537 3.35431 3.36275 3.37144 3.37516 3.38424 3.39943 3.40726 3.41289 3.43133 3.44917 3.45865 3.46673 3.47172 3.48166 3.48879 3.50667 3.51565 3.53664 3.55726 3.56284 3.57014 3.59327 3.63401 3.72203 3.76660 3.78720 3.80389 3.84327 3.87122 3.90546 3.96085 3.96513 3.99857 4.03573 4.06398 4.07806 4.08344 4.11203 4.12482 4.15178 4.17334 4.18700 4.19658 4.23541 4.24358 4.25535 4.28968 4.30159 4.32162 4.33531 4.35357 4.38200 4.39614 4.53925 4.60879 4.61295 4.63077 4.64043 4.66264 4.67185 4.68316 4.70119 4.70363 4.71329 4.72756 4.74335 4.74690 4.76643 4.79393 4.81636 4.82120 4.83068 4.85081 4.86099 4.88490 4.89759 4.91701 4.94227 4.97239 4.98211 5.00265 5.00801 5.01839 5.04868 5.05063 5.06610 5.08088 5.09151 5.11700 5.14535 5.16264 5.17104 5.17728 5.18680 5.20292 5.21300 5.22785 5.24156 5.25416 5.27746 5.28178 5.29901 5.30846 5.32707 5.32982 5.35068 5.35157 5.37253 5.37597 5.40272 5.41574 5.41800 5.43372 5.44741 5.45218 5.46625 5.47738 5.51265 5.51732 5.52684 5.54499 5.55409 5.57551 5.58176 5.59376 5.60061 5.62323 5.64528 5.65542 5.67956 5.69667 5.72544 5.73533 5.74985 5.76833 5.77523 5.79011 5.80885 5.83796 5.89953 5.90755 5.92728 6.09681 6.40992 6.47905 6.50439 6.51364 6.55068 6.60895 6.65104 6.65351 6.65722 6.66223 6.66809 6.70101 6.71700 6.73248 6.77149 6.80217 6.81981 6.88210 6.88975 6.92043 6.93415 6.94946 6.97069 6.98346 6.99906 7.00395 7.01116 7.01804 7.02345 7.04138 7.08588 7.09374 7.10677 7.13442 7.17745 7.25127 7.34725 7.37736 7.41546 7.44883 7.46963 7.67013 8.02279 8.06221 14.33521 14.34097 14.35771 14.37475 14.37674 14.38378 14.38524 14.38737 14.39750 14.41087 14.41418 14.42352 14.43004 14.44601 14.45515 14.46104 14.47775 14.48339 14.50350 14.50588 14.57599 14.63890 14.64826 14.65556 14.65827 14.66129 14.66568 14.78503 14.90668 14.97195 15.00927 15.02776 15.04930 15.06931 15.07154 16.00223 19.34575 19.35781 19.36943 19.37267 19.37874 19.40557 19.41515 19.44514 19.45948 19.48367 19.53479 19.57036 19.60072 19.63938 19.64414 49.97059 49.99954 50.01429 50.01907 50.03870 50.06465 50.14736 66.99573 67.06139 67.09589 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 -0.825677 0.632366 0.523770 0.437963 -0.636942 0.266413 -0.938838 0.495752 0.346727 0.278127 -0.786527 0.413272 -0.628850 0.232666 0.388609 -0.651646 0.329381 0.317097 -0.650277 0.390434 0.240710 1.134580 -0.438469 -0.412623 -0.458018 -0.00000 -3.5062 -1.5744 -1.3194 4.0636 -68.5928 -65.4246 -66.1696 10.7392 9.8119 5.7721 -1.8638 1.3044 0.5594 10.7392 9.8119 5.7721 -64.9073 -32.5448 -23.8208 4.2427 -14.0049 8.6997 6.5583 -0.8663 -33.0013 -0.2023 -1280.4351 -975.0549 -559.7152 119.5080 88.9587 31.6808 49.4204 16.8047 18.5175 -379.2398 -345.4179 -200.3122 27.1020 39.8530 14.9009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.076127 RMSD=2.412e-09 Dipole=1.339405,-0.0544046,-0.8712446 Quadrupole=-2.3817702,-3.4653623,5.8471325,-1.3225377,-10.3866689,1.1533811 PG=C01 [X(B1F3H14O7)] 0 0.6806075519 1.5280727746 1.4461072771 0 1.4783780525 0.783463606 1.4972772839 0 0.6782915805 1.9777267252 0.5345059307 0 2.8086299983 -0.3865301704 0.6933170317 0 1.0577379781 0.1466862597 -2.3993297561 0 0.880303916 -0.0065536204 -3.3329828654 0 -1.4146932149 -0.0200128432 1.3174213096 0 -0.1839862318 1.0111732169 1.4914550768 0 0.333214566 -0.2919483029 -1.9028234239 0 -2.1780973113 0.0915847944 1.8936884233 0 2.3649691648 -0.2496105007 1.5613895602 0 1.8141506373 -1.0509804966 1.7311711133 0 0.4107025693 -2.0906402272 1.9328895831 0 0.3153729871 -2.8497435079 1.3491454808 0 -0.343057253 -1.5063481593 1.7211839384 0 0.4224992782 2.4951352054 -0.9400736938 0 0.8092601262 1.8745747668 -1.583598093 0 -0.5328659729 2.3299164177 -1.0177127859 0 3.3255667665 -0.5467999278 -0.9543867308 0 2.626737665 -0.3232471955 -1.6000354383 0 4.1577168461 -0.217673996 -1.3050417135 0 -1.8492691627 -0.160020497 -0.0946331289 0 -0.7814747813 -0.8627907465 -0.7545936132 0 -3.0344128684 -0.8549320577 -0.1847056881 0 -1.9583057001 1.1189094098 -0.7025305967