Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF50 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:.444,2.0256,-.3044;.7634,1.8977,.6929;1.0666,1.5114,-.9632;1.8409,.9753,2.1147;2.9637,-.2552,2.0048;3.8517,.0199,1.7705;-1.6859,.588,-.5815;-.4556,1.5714,-.389;2.6565,-.8382,1.2859;-2.541,1.0268,-.5575;1.0968,1.6271,2.0557;.3255,1.1635,2.404;1.9036,-1.6209,-.155;2.1492,-2.5292,-.3436;.9291,-1.6174,-.0593;1.7467,.6263,-1.9264;1.0116,.3387,-2.5173;2.0122,-.1773,-1.4508;-.5703,-.1451,-3.1046;-1.1279,.0918,-2.3447;-.6873,-1.0921,-3.2026;-1.6718,-.5657,.3602;-2.9204,-1.1238,.4527;-.7425,-1.5079,-.1736;-1.2035,-.1547,1.6116; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071810/Gau-31805.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071810/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF50/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/ CONF50 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 7 7 7 9 11 13 13 15 16 16 17 19 19 22 22 22 2 3 8 11 16 5 11 6 9 8 10 22 13 12 14 15 24 17 18 19 20 21 23 24 25 1.0549 1.0422 1.0113 1.4289 1.4743 1.6694 0.9909 0.9586 0.9753 1.5868 0.9614 1.4893 1.8043 0.965 0.9597 0.9792 1.6791 0.986 0.9708 1.7554 0.9719 0.9592 1.3708 1.4271 1.398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 8 8 10 2 2 4 9 9 14 3 3 17 16 17 17 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 22 22 22 22 22 22 24 3 8 8 6 9 9 10 22 22 4 12 12 14 15 15 17 18 18 19 20 21 21 23 24 25 24 25 25 22 110.9145 107.0937 104.8817 115.3128 106.1005 106.449 113.8104 113.3284 110.2549 110.8844 104.3968 105.2332 117.4367 109.6132 106.0896 102.8724 107.6483 104.8323 162.3093 100.8514 114.5942 104.513 110.4532 106.3255 109.9681 110.4615 111.3733 108.1085 131.7517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 5 13 1 1 5 1 5 13 2 3 4 8 9 15 2 3 4 8 9 15 11 16 11 7 13 24 11 16 11 7 13 24 13 5 3 12 1 1 13 5 3 12 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.6876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.9156 172.4967 178.9159 168.3571 175.8106 185.0894 170.1826 173.7113 192.3067 179.8635 170.6228 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 4 4 6 6 8 8 8 10 10 10 9 14 3 18 16 16 17 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 16 16 17 17 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 22 22 22 22 22 22 24 24 17 17 19 19 20 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 14 15 14 15 23 24 25 23 24 25 22 22 19 19 20 21 21 15 15 15 101.3524 -27.4857 -143.729 87.4329 -3.7283 -115.5016 108.7208 -3.0526 139.6783 30.9847 26.7539 -81.9398 76.5974 -173.8493 -39.3957 70.1576 -161.9251 -39.4947 77.6786 -159.891 160.7027 -79.4286 37.3802 31.8167 151.6853 -91.5058 29.5055 161.0514 -34.5769 77.8947 12.5203 -99.0942 -119.1669 83.2484 -156.8883 -34.797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 820.4130444001 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= 1.55D-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) 0.00068 0.00087 0.00166 0.00322 0.00471 0.00557 0.00790 0.00998 0.01123 0.01457 0.01853 0.02109 0.02331 0.02462 0.02623 0.03173 0.03468 0.03492 0.03877 0.04150 0.04398 0.04812 0.05637 0.05944 0.06731 0.07047 0.07201 0.07586 0.08091 0.08501 0.08774 0.09422 0.09777 0.10503 0.10977 0.11271 0.11957 0.12218 0.12465 0.13361 0.14054 0.14997 0.16418 0.17539 0.18799 0.20314 0.21003 0.24736 0.32631 0.33753 0.36616 0.38810 0.40594 0.44433 0.45277 0.48075 0.50277 0.51086 0.51737 0.52679 0.53015 0.54333 0.54973 0.55195 0.55619 0.55807 0.61655 0.75498 2.61133 -9.82161397e-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 1.98990 1.95459 1.91400 2.74083 2.86241 3.28904 1.85994 1.81639 1.84600 3.00969 1.81995 2.81641 3.46004 1.83741 1.81936 1.85463 3.20862 1.85873 1.84087 3.38034 1.84670 1.81698 2.60260 2.70992 2.67887 1.91568 1.84963 1.83282 2.19669 1.89481 1.87456 2.03818 1.96533 1.92071 1.94355 1.79656 1.85282 2.07595 1.93427 1.85224 1.79444 1.90796 1.83305 2.76802 1.80212 2.18297 1.85438 1.93032 1.84581 1.91711 1.94289 1.94401 1.88059 2.44241 3.08724 3.18020 2.94876 3.07083 2.90141 2.99755 3.27218 2.97588 3.00319 3.35194 3.25330 2.99323 1.79625 -0.47185 -2.51255 1.50253 0.11174 -1.84167 2.04748 0.09406 2.40663 0.49639 0.46407 -1.44617 1.42513 -2.98352 -0.77400 1.10054 -2.74632 -0.59789 1.15711 -2.97764 2.86710 -1.31055 0.71426 0.56012 2.66566 -1.59271 0.46540 2.82883 -0.41453 1.58127 -0.14948 -2.26318 -2.32345 1.48548 -2.70038 -0.56403 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00005 -0.00003 -0.00005 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00008 0.00001 0.00002 -0.00006 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00008 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00012 0.00002 0.00001 0.00028 0.00020 -0.00003 -0.00001 0.00002 0.00005 -0.00000 -0.00005 -0.00043 -0.00001 -0.00001 -0.00001 -0.00024 -0.00002 -0.00002 0.00031 0.00000 -0.00001 0.00004 -0.00012 -0.00004 -0.00002 0.00001 -0.00000 -0.00021 -0.00008 -0.00007 -0.00011 -0.00014 0.00007 0.00014 0.00013 -0.00005 -0.00013 -0.00051 0.00006 -0.00007 0.00014 0.00005 -0.00035 0.00016 -0.00011 -0.00005 0.00004 -0.00007 0.00003 0.00000 -0.00008 0.00008 0.00082 0.00005 -0.00014 0.00018 -0.00011 0.00014 -0.00015 0.00008 -0.00001 -0.00017 -0.00016 0.00010 -0.00013 -0.00031 -0.00008 -0.00031 -0.00009 -0.00006 -0.00012 -0.00008 -0.00014 0.00000 -0.00007 0.00002 -0.00005 0.00018 0.00036 0.00050 0.00068 0.00014 -0.00044 0.00047 -0.00011 0.00075 0.00074 0.00081 0.00097 0.00095 0.00102 -0.00008 -0.00055 0.00075 0.00089 -0.00092 -0.00093 0.00006 0.00047 0.00048 0.00043 0.00004 0.00003 0.00002 -0.00008 -0.00001 0.00028 -0.00002 -0.00001 -0.00002 0.00006 0.00000 0.00009 0.00005 0.00000 -0.00001 -0.00002 0.00007 0.00001 -0.00000 0.00009 -0.00000 -0.00002 -0.00005 -0.00001 -0.00004 0.00001 -0.00006 0.00006 -0.00015 0.00003 0.00007 -0.00006 -0.00005 -0.00005 -0.00003 0.00000 0.00000 -0.00007 -0.00015 -0.00002 0.00006 0.00008 0.00008 0.00006 0.00010 -0.00014 0.00010 -0.00004 0.00003 0.00004 0.00001 -0.00003 -0.00000 0.00010 0.00012 -0.00013 -0.00003 0.00007 -0.00004 -0.00030 -0.00005 -0.00007 0.00020 0.00028 -0.00027 -0.00008 -0.00009 0.00004 -0.00012 0.00001 -0.00017 -0.00019 -0.00009 -0.00011 -0.00018 -0.00030 -0.00011 -0.00024 -0.00007 -0.00004 -0.00005 -0.00002 -0.00002 -0.00016 0.00018 0.00004 -0.00020 -0.00019 -0.00016 -0.00003 -0.00001 0.00002 0.00006 -0.00006 0.00015 0.00028 -0.00011 -0.00024 0.00005 0.00022 0.00020 0.00016 -0.00000 -0.00008 0.00003 -0.00007 0.00028 0.00048 -0.00005 -0.00002 0.00001 0.00012 -0.00000 0.00004 -0.00038 -0.00001 -0.00002 -0.00002 -0.00017 -0.00002 -0.00002 0.00040 0.00000 -0.00003 -0.00000 -0.00014 -0.00008 -0.00001 -0.00005 0.00005 -0.00037 -0.00005 -0.00000 -0.00018 -0.00019 0.00002 0.00011 0.00013 -0.00004 -0.00020 -0.00067 0.00004 -0.00001 0.00022 0.00013 -0.00029 0.00025 -0.00025 0.00005 0.00001 -0.00004 0.00007 0.00001 -0.00012 0.00008 0.00092 0.00018 -0.00028 0.00015 -0.00004 0.00010 -0.00045 0.00003 -0.00009 0.00003 0.00011 -0.00017 -0.00021 -0.00040 -0.00005 -0.00043 -0.00008 -0.00023 -0.00031 -0.00017 -0.00025 -0.00017 -0.00037 -0.00009 -0.00029 0.00011 0.00032 0.00045 0.00065 0.00012 -0.00061 0.00066 -0.00007 0.00055 0.00054 0.00065 0.00094 0.00093 0.00104 -0.00002 -0.00061 0.00089 0.00118 -0.00103 -0.00117 0.00011 0.00069 0.00068 0.00059 1.98990 1.95451 1.91403 2.74076 2.86269 3.28952 1.85989 1.81637 1.84601 3.00981 1.81995 2.81645 3.45966 1.83740 1.81934 1.85461 3.20844 1.85872 1.84085 3.38074 1.84670 1.81695 2.60259 2.70979 2.67879 1.91567 1.84958 1.83287 2.19633 1.89476 1.87455 2.03800 1.96514 1.92073 1.94365 1.79670 1.85278 2.07575 1.93360 1.85228 1.79443 1.90818 1.83318 2.76773 1.80237 2.18272 1.85443 1.93033 1.84576 1.91718 1.94291 1.94389 1.88067 2.44333 3.08741 3.17992 2.94891 3.07079 2.90151 2.99709 3.27221 2.97579 3.00322 3.35205 3.25313 2.99302 1.79585 -0.47190 -2.51298 1.50246 0.11151 -1.84198 2.04731 0.09382 2.40645 0.49602 0.46398 -1.44646 1.42524 -2.98320 -0.77355 1.10120 -2.74621 -0.59850 1.15776 -2.97771 2.86765 -1.31000 0.71491 0.56106 2.66660 -1.59168 0.46538 2.82822 -0.41364 1.58245 -0.15051 -2.26435 -2.32334 1.48617 -2.69969 -0.56343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000019 0.001579 0.000492 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.434497e-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 7 7 7 9 11 13 13 15 16 16 17 19 19 22 22 22 2 3 8 11 16 5 11 6 9 8 10 22 13 12 14 15 24 17 18 19 20 21 23 24 25 1.053 1.0343 1.0128 1.4504 1.5147 1.7405 0.9842 0.9612 0.9769 1.5927 0.9631 1.4904 1.831 0.9723 0.9628 0.9814 1.6979 0.9836 0.9741 1.7888 0.9772 0.9615 1.3772 1.434 1.4176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 4 4 6 8 8 10 2 2 4 9 9 14 3 3 17 16 17 17 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 22 22 22 22 22 22 24 3 8 8 6 9 9 10 22 22 4 12 12 14 15 15 17 18 18 19 20 21 21 23 24 25 24 25 25 22 109.7604 105.9762 105.0129 125.8612 108.5645 107.4043 116.7789 112.6049 110.0483 111.357 102.9354 106.1588 118.943 110.8254 106.1258 102.8139 109.3181 105.0262 158.596 103.2537 125.075 106.248 110.5992 105.7569 109.8425 111.3196 111.3834 107.7497 139.9396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 1 5 13 1 1 5 1 5 2 3 4 8 9 15 2 3 4 8 9 11 16 11 7 13 24 11 16 11 7 13 13 5 3 12 1 1 13 5 3 12 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.8856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.2118 168.9516 175.9455 166.2386 171.7467 187.482 170.5051 172.0703 192.0519 186.4004 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 4 4 6 6 8 8 8 10 10 10 9 14 3 18 16 16 17 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 16 16 17 17 19 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 22 22 22 22 22 22 24 24 17 17 19 19 20 24 24 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 14 15 14 15 23 24 25 23 24 25 22 22 19 19 20 21 21 15 15 102.9174 -27.0352 -143.9587 86.0887 6.4025 -105.5201 117.3119 5.3894 137.8895 28.4409 26.5891 -82.8595 81.6537 -170.9428 -44.3471 63.0564 -157.3527 -34.2565 66.2974 -170.6064 164.2727 -75.0888 40.9243 32.0927 152.7311 -91.2558 26.6653 162.08 -23.751 90.6002 -8.5645 -129.6704 -133.1239 85.1117 -154.7201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0268738703 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:.444,2.0256,-.3044;.7634,1.8977,.6929;1.0666,1.5114,-.9632;1.8409,.9753,2.1147;2.9637,-.2552,2.0048;3.8517,.0199,1.7705;-1.6859,.588,-.5815;-.4556,1.5714,-.389;2.6565,-.8382,1.2859;-2.541,1.0268,-.5575;1.0968,1.6271,2.0557;.3255,1.1635,2.404;1.9036,-1.6209,-.155;2.1492,-2.5292,-.3436;.9291,-1.6174,-.0593;1.7467,.6263,-1.9264;1.0116,.3387,-2.5173;2.0122,-.1773,-1.4508;-.5703,-.1451,-3.1046;-1.1279,.0918,-2.3447;-.6873,-1.0921,-3.2026;-1.6718,-.5657,.3602;-2.9204,-1.1238,.4527;-.7425,-1.5079,-.1736;-1.2035,-.1547,1.6116; 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0.7567467 0.5767603 0.4731030 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= 1.53D-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 -1.04781498e+00 1.14974668e+00 6.11466324e-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 0.000596142 0.001761891 -0.000586563 -0.000171072 0.000442325 -0.001981378 -0.001070222 0.001185771 0.001601320 -0.000554422 0.000280845 0.000888447 -0.001085669 0.001370988 0.002230432 0.003974406 0.000156609 -0.000172757 0.001984538 0.002953630 -0.003578640 -0.000799758 -0.001259734 0.000178606 -0.000250051 -0.002330278 -0.002739812 -0.002000432 -0.000394812 0.000262075 0.001121211 0.001213706 0.000996060 -0.003575618 -0.002435476 0.001306700 0.002490119 0.003665596 0.000302105 0.000826532 -0.003073151 -0.000604337 -0.003484706 -0.000910940 -0.000156944 0.001372237 0.001303351 -0.001122044 0.000066640 -0.000788697 -0.001147094 0.000915085 -0.002776649 0.001061261 0.002369703 0.002392561 -0.001890513 -0.002643414 0.000352817 0.004646041 -0.000931334 -0.003598301 -0.001299424 -0.003057698 0.000815328 -0.001760087 -0.007284753 -0.002323868 -0.000288244 0.005350190 -0.002715866 -0.003706746 0.005842345 0.004712355 0.007561535 0.007561535 0.002479083 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.030981921241 -860.030983269946 -0.000001348706 -860.030983242142 0.000000027804 -860.030983304484 -0.000000062342 -860.030983304606 -0.000000000122 -860.030983304658 -0.000000000052 -860.030983304667 -0.000000000009 -860.030983305 7 8.574091718554e+02 -3.678213897559e+03 1.141713580651e+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) PT15029.300S Tue Apr 25 00:26:03 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 -0.675963 0.488060 0.456770 0.432728 -0.642057 0.270790 -0.939169 0.439913 0.372282 0.314694 -0.639400 0.287615 -0.641152 0.304715 0.281820 -0.666406 0.395158 0.343014 -0.591419 0.339654 0.262375 1.012605 -0.321514 -0.457344 -0.427769 -0.00000 -24.65330 -24.64272 -24.63273 -19.19053 -19.17354 -19.15196 -19.14819 -19.14818 -19.14685 -19.14417 -6.86111 -1.20038 -1.15990 -1.15269 -1.09813 -1.06345 -1.04681 -1.04009 -1.03333 -1.03187 -1.02236 -0.59858 -0.59596 -0.59213 -0.57944 -0.56820 -0.56370 -0.56170 -0.55220 -0.52736 -0.50601 -0.50027 -0.46200 -0.45965 -0.43694 -0.43391 -0.42726 -0.41974 -0.41647 -0.40730 -0.39996 -0.39156 -0.39059 -0.36908 -0.36805 -0.36559 -0.35237 -0.34889 -0.34296 -0.34150 -0.33614 -0.02488 -0.00227 0.01450 0.03130 0.04479 0.04707 0.06951 0.08036 0.09334 0.10163 0.10720 0.11263 0.11812 0.12803 0.13126 0.13984 0.14332 0.14978 0.15662 0.16299 0.16586 0.17588 0.18291 0.18754 0.20065 0.20560 0.21139 0.21887 0.22396 0.23287 0.23648 0.23952 0.24273 0.24657 0.25464 0.26705 0.27065 0.27192 0.28148 0.28731 0.28798 0.29481 0.30118 0.30841 0.31515 0.31814 0.32648 0.32893 0.34040 0.34492 0.36907 0.38342 0.38814 0.40843 0.42098 0.42232 0.45001 0.45539 0.47391 0.47929 0.48636 0.49322 0.50404 0.51039 0.52090 0.53347 0.54131 0.55507 0.56248 0.57305 0.57775 0.59032 0.59596 0.60730 0.61826 0.63439 0.64189 0.64350 0.66250 0.78023 0.90580 0.93053 0.93570 0.94889 0.95197 0.97637 0.98209 0.98813 1.00299 1.00437 1.00882 1.01841 1.02765 1.03829 1.05237 1.05877 1.06894 1.07380 1.08408 1.10482 1.13224 1.14251 1.16707 1.20205 1.24429 1.25100 1.25454 1.26241 1.28065 1.28944 1.31414 1.31948 1.34306 1.35224 1.35450 1.36076 1.37392 1.38983 1.39269 1.39776 1.40609 1.41582 1.42593 1.43707 1.44449 1.46082 1.46700 1.47674 1.49748 1.50624 1.52090 1.52989 1.53876 1.55061 1.57042 1.58709 1.60569 1.61907 1.65272 1.66871 1.68414 1.68854 1.70691 1.72723 1.74033 1.76762 1.80015 1.82487 1.84427 1.97764 1.99644 2.00008 2.01626 2.03288 2.06579 2.10329 2.12583 2.18404 2.19603 2.20269 2.23013 2.25519 2.26308 2.28307 2.30399 2.35376 2.36976 2.40916 2.42179 2.45069 2.45797 2.48893 2.51561 2.62564 2.64943 2.66686 2.67976 2.69790 2.70558 2.72521 2.75163 2.77461 2.84265 2.91882 3.05276 3.06263 3.07659 3.09683 3.11036 3.11619 3.12760 3.13734 3.15479 3.16311 3.17718 3.18226 3.20236 3.27097 3.27992 3.28548 3.29780 3.30448 3.32543 3.33721 3.48290 3.51233 3.65520 3.66738 3.69880 3.70667 3.71096 3.79032 3.80172 3.81078 3.81744 3.84045 3.84191 3.84684 3.86371 3.87547 3.88384 3.89052 3.89252 3.90862 3.91963 3.92384 3.96220 3.99491 4.08895 4.23442 4.25388 4.36425 4.66677 4.67078 4.94695 4.95900 4.97616 4.99583 5.00819 5.07745 5.16037 5.29706 5.33116 5.35724 5.37038 5.40057 5.43838 5.54526 5.62262 5.62866 5.65032 5.66183 5.66916 5.70034 5.76925 6.32074 6.33608 6.35457 6.39664 6.43406 6.45243 6.47696 6.64400 6.67834 14.55631 49.84611 49.86638 49.87234 49.88817 49.91682 49.93262 49.96352 66.83352 66.84516 66.85882 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 -0.662134 0.479094 0.459622 0.419072 -0.650881 0.280770 -0.916618 0.436398 0.360260 0.323747 -0.637411 0.294605 -0.627423 0.305130 0.281806 -0.643945 0.366234 0.340143 -0.628837 0.353864 0.273842 1.024558 -0.308857 -0.479738 -0.443298 0.00000 -9.06250242e-01 1.28842087e+00 6.95892492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3035 3.2748 1.7688 4.3771 -59.1158 -77.7518 -63.6350 2.5196 -9.9509 10.6387 7.7184 -10.9176 3.1992 2.5196 -9.9509 10.6387 -46.6328 -3.6398 37.6919 8.5866 27.9216 0.0311 0.0811 12.6475 21.6395 9.8015 -1115.5949 -1029.0117 -514.2349 -4.4691 -57.6024 34.9138 59.3462 -61.2560 36.8471 -437.0631 -315.1321 -254.3008 59.9334 5.9847 -29.2010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0309833 1.906E-9 2.013E-5 4.4999841,0.8393395,-5.3393236,-9.3013243,6.198961,4.8340747 C01 [X(B1F3H14O7)] 1.3941182 -0.5959758 -0.8165975 0.000010685 0.000015339 -0.000003826 0.000007237 -0.000016498 0.000020448 0.000003487 0.000003581 -0.000012188 -0.000032932 0.000031406 -0.000002846 0.000037146 -0.000042128 -0.000029946 -0.000024670 0.000006921 0.000008595 -0.000003430 -0.000007065 -0.000043364 -0.000013300 0.000001136 0.000006059 -0.000004687 0.000010077 0.000024227 0.000001783 0.000002092 0.000004261 0.000007308 -0.000010127 -0.000002910 0.000006922 0.000005320 -0.000002170 -0.000014321 -0.000019535 -0.000021237 0.000000683 0.000011698 0.000008545 0.000022435 0.000003444 0.000008724 -0.000012929 -0.000004090 0.000005513 0.000022265 -0.000024213 0.000013315 0.000002705 0.000011691 -0.000009277 -0.000052630 -0.000013873 0.000026978 0.000007349 0.000013709 -0.000016344 0.000027668 0.000022987 0.000001694 -0.000001840 -0.000036484 0.000045923 0.000042720 0.000028585 0.000005095 -0.000018828 0.000030685 0.000004904 -0.000020822 -0.000024656 -0.000040173 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:.4436,2.0366,-.345;.7302,1.8932,.658;1.0667,1.4945,-.9677;1.7747,.9904,2.1433;3.0396,-.1942,1.9822;3.9799,-.0077,1.9112;-1.7126,.6206,-.585;-.4658,1.601,-.4401;2.8063,-.8012,1.2533;-2.5857,1.0271,-.5917;.9751,1.5563,2.0473;.2157,.992,2.2716;1.9748,-1.6608,-.1332;2.2103,-2.5748,-.323;1.0004,-1.6488,-.0171;1.7769,.5454,-1.9107;1.0548,.2542,-2.5117;2.039,-.2565,-1.4238;-.6085,-.0957,-3.0695;-1.1453,.0226,-2.2615;-.896,-.9237,-3.4646;-1.6779,-.4994,.3976;-2.9104,-1.1081,.4822;-.6792,-1.4089,-.0837;-1.2513,-.0181,1.6609; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF50 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:.4436,2.0366,-.345;.7302,1.8932,.658;1.0667,1.4945,-.9677;1.7747,.9904,2.1433;3.0396,-.1942,1.9822;3.9799,-.0077,1.9112;-1.7126,.6206,-.585;-.4658,1.601,-.4401;2.8063,-.8012,1.2533;-2.5857,1.0271,-.5917;.9751,1.5563,2.0473;.2157,.992,2.2716;1.9748,-1.6608,-.1332;2.2103,-2.5748,-.323;1.0004,-1.6488,-.0171;1.7769,.5454,-1.9107;1.0548,.2542,-2.5117;2.039,-.2566,-1.4238;-.6085,-.0957,-3.0695;-1.1453,.0226,-2.2615;-.896,-.9237,-3.4646;-1.6779,-.4994,.3976;-2.9104,-1.1081,.4822;-.6792,-1.4089,-.0837;-1.2513,-.0181,1.6609; Optimization 7H2O-BF3/ CONF50 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/CONF50/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 7 7 7 9 11 13 13 15 16 16 17 19 19 22 22 22 2 3 8 11 16 5 11 6 9 8 10 22 13 12 14 15 24 17 18 19 20 21 23 24 25 1.053 1.0343 1.0128 1.4504 1.5147 1.7405 0.9842 0.9612 0.9769 1.5927 0.9631 1.4904 1.831 0.9723 0.9628 0.9814 1.6979 0.9836 0.9741 1.7888 0.9772 0.9615 1.3772 1.434 1.4176 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 6 8 8 10 2 2 4 9 9 14 3 3 17 16 17 17 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 22 22 22 22 22 22 24 3 8 8 6 9 9 10 22 22 4 12 12 14 15 15 17 18 18 19 20 21 21 23 24 25 24 25 25 22 109.7604 105.9762 105.0129 125.8612 108.5645 107.4043 116.7789 112.6049 110.0483 111.357 102.9354 106.1588 118.943 110.8254 106.1258 102.8139 109.3181 105.0262 158.596 103.2537 125.075 106.248 110.5992 105.7569 109.8425 111.3196 111.3834 107.7497 139.9396 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 1 5 13 1 1 5 1 5 13 2 3 4 8 9 15 2 3 4 8 9 15 11 16 11 7 13 24 11 16 11 7 13 24 13 5 3 12 1 1 13 5 3 12 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.8856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.2118 168.9516 175.9455 166.2386 171.7467 187.482 170.5051 172.0703 192.0519 186.4004 171.4993 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 4 4 6 6 8 8 8 10 10 10 9 14 3 18 16 16 17 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 16 16 17 17 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 22 22 22 22 22 22 24 24 17 17 19 19 20 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 14 15 14 15 23 24 25 23 24 25 22 22 19 19 20 21 21 15 15 15 102.9174 -27.0352 -143.9587 86.0887 6.4025 -105.5201 117.3119 5.3894 137.8895 28.4409 26.5891 -82.8595 81.6537 -170.9428 -44.3471 63.0564 -157.3527 -34.2565 66.2974 -170.6064 164.2727 -75.0888 40.9243 32.0927 152.7311 -91.2558 26.6653 162.08 -23.751 90.6002 -8.5645 -129.6704 -133.1239 85.1117 -154.7201 -32.3164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00058 0.00080 0.00144 0.00265 0.00327 0.00408 0.00503 0.00624 0.00734 0.00896 0.01067 0.01133 0.01164 0.01238 0.01299 0.01463 0.01564 0.01594 0.01854 0.01930 0.02103 0.02317 0.02537 0.02880 0.02909 0.03239 0.03380 0.03564 0.03856 0.04128 0.04617 0.04708 0.05372 0.06231 0.06304 0.06831 0.07262 0.07723 0.07938 0.08378 0.09739 0.10314 0.12434 0.14276 0.15604 0.16296 0.22170 0.25464 0.26097 0.27487 0.29302 0.32795 0.34730 0.39812 0.40544 0.45675 0.45940 0.47039 0.47236 0.47908 0.48826 0.49552 0.53512 0.53834 0.54260 0.54317 0.75301 1.28337 Angle between quadratic step and forces= 83.33 degrees. 1 2 3 0.00159311 0.00000509 0.00000000 0.00000193 0.00000043 0.00000043 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 1.98990 1.95459 1.91400 2.74083 2.86241 3.28904 1.85994 1.81639 1.84600 3.00969 1.81995 2.81641 3.46004 1.83741 1.81936 1.85463 3.20862 1.85873 1.84087 3.38034 1.84670 1.81698 2.60260 2.70992 2.67887 1.91568 1.84963 1.83282 2.19669 1.89481 1.87456 2.03818 1.96533 1.92071 1.94355 1.79656 1.85282 2.07595 1.93427 1.85224 1.79444 1.90796 1.83305 2.76802 1.80212 2.18297 1.85438 1.93032 1.84581 1.91711 1.94289 1.94401 1.88059 2.44241 3.08724 3.18020 2.94876 3.07083 2.90141 2.99755 3.27218 2.97588 3.00319 3.35194 3.25330 2.99323 1.79625 -0.47185 -2.51255 1.50253 0.11174 -1.84167 2.04748 0.09406 2.40663 0.49639 0.46407 -1.44617 1.42513 -2.98352 -0.77400 1.10054 -2.74632 -0.59789 1.15711 -2.97764 2.86710 -1.31055 0.71426 0.56012 2.66566 -1.59271 0.46540 2.82883 -0.41453 1.58127 -0.14948 -2.26318 -2.32345 1.48548 -2.70038 -0.56403 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00005 -0.00003 -0.00005 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00008 0.00001 0.00002 -0.00006 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00008 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00006 -0.00005 -0.00044 -0.00018 0.00112 -0.00010 -0.00004 -0.00006 0.00071 0.00000 0.00016 0.00015 0.00001 -0.00003 -0.00011 0.00050 0.00001 -0.00007 -0.00017 -0.00001 -0.00006 -0.00014 -0.00017 -0.00013 -0.00001 -0.00014 0.00004 -0.00143 0.00002 0.00004 -0.00009 -0.00066 -0.00000 0.00025 0.00008 0.00009 -0.00021 -0.00148 0.00013 -0.00024 0.00068 0.00023 0.00030 0.00045 -0.00153 0.00020 0.00006 -0.00023 0.00008 0.00013 -0.00016 0.00012 0.00323 0.00057 -0.00010 0.00013 -0.00033 -0.00008 -0.00101 0.00013 0.00017 0.00038 0.00030 0.00031 -0.00024 -0.00119 -0.00029 -0.00132 -0.00043 0.00051 0.00021 0.00056 0.00026 -0.00152 -0.00191 -0.00139 -0.00178 -0.00035 -0.00006 0.00082 0.00112 0.00121 -0.00037 0.00312 0.00153 0.00227 0.00231 0.00238 0.00296 0.00301 0.00307 -0.00075 -0.00180 0.00634 0.00708 -0.00637 -0.00601 0.00144 0.00172 0.00172 0.00168 0.00015 0.00006 -0.00005 -0.00044 -0.00018 0.00112 -0.00010 -0.00004 -0.00006 0.00071 0.00000 0.00016 0.00015 0.00001 -0.00003 -0.00011 0.00050 0.00001 -0.00007 -0.00017 -0.00001 -0.00006 -0.00014 -0.00017 -0.00013 -0.00001 -0.00014 0.00004 -0.00143 0.00002 0.00004 -0.00009 -0.00065 -0.00000 0.00025 0.00008 0.00009 -0.00021 -0.00148 0.00013 -0.00024 0.00068 0.00023 0.00030 0.00045 -0.00153 0.00020 0.00006 -0.00022 0.00008 0.00013 -0.00016 0.00012 0.00323 0.00057 -0.00010 0.00013 -0.00033 -0.00008 -0.00101 0.00013 0.00017 0.00038 0.00030 0.00031 -0.00024 -0.00119 -0.00029 -0.00132 -0.00043 0.00051 0.00021 0.00056 0.00026 -0.00152 -0.00191 -0.00139 -0.00178 -0.00035 -0.00006 0.00082 0.00112 0.00121 -0.00037 0.00312 0.00153 0.00227 0.00231 0.00238 0.00296 0.00301 0.00307 -0.00075 -0.00180 0.00634 0.00708 -0.00637 -0.00601 0.00144 0.00172 0.00172 0.00168 1.99005 1.95465 1.91395 2.74038 2.86222 3.29016 1.85983 1.81635 1.84594 3.01040 1.81995 2.81658 3.46019 1.83742 1.81933 1.85452 3.20911 1.85874 1.84080 3.38017 1.84670 1.81692 2.60246 2.70975 2.67875 1.91567 1.84949 1.83286 2.19526 1.89483 1.87460 2.03809 1.96467 1.92070 1.94380 1.79664 1.85291 2.07573 1.93279 1.85237 1.79421 1.90864 1.83328 2.76832 1.80257 2.18144 1.85457 1.93038 1.84558 1.91720 1.94302 1.94384 1.88071 2.44564 3.08780 3.18010 2.94889 3.07050 2.90133 2.99653 3.27230 2.97604 3.00358 3.35224 3.25361 2.99299 1.79506 -0.47215 -2.51388 1.50210 0.11225 -1.84147 2.04804 0.09432 2.40511 0.49448 0.46268 -1.44796 1.42477 -2.98357 -0.77318 1.10166 -2.74511 -0.59826 1.16023 -2.97611 2.86937 -1.30823 0.71664 0.56309 2.66867 -1.58964 0.46465 2.82703 -0.40819 1.58836 -0.15585 -2.26919 -2.32201 1.48720 -2.69865 -0.56235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000019 0.004601 0.001591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.864970e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 819.0868697490 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) -0.0267080016 0.000000 1.053009 0.000000 1.034326 1.707372 0.000000 3.009673 2.027826 3.230083 0.000000 4.139036 3.382911 3.930076 1.740485 0.000000 4.666418 3.967976 4.362480 2.431722 0.961191 0.000000 2.590711 3.021897 2.938511 4.443158 5.462461 6.247478 0.000000 1.012844 1.649784 1.624323 3.473736 4.623700 5.280300 1.592662 0.000000 4.023661 3.453154 3.637135 2.250811 0.976861 1.562001 5.081477 4.398285 0.000000 3.202608 3.647900 3.701377 5.147285 6.305630 7.102315 0.963076 2.201417 5.984988 0.000000 2.497305 1.450384 3.016999 0.984236 2.707497 3.390206 3.876665 2.875013 3.088901 4.463632 0.000000 2.826618 1.918430 3.386655 1.564216 3.076575 3.911337 3.466492 2.861599 3.311121 4.005953 0.972314 0.000000 4.007497 3.847849 3.387724 3.500169 2.785606 3.306419 4.359627 4.085375 1.830976 5.313505 4.012911 3.989321 0.000000 4.938275 4.807931 4.275793 4.356954 3.416021 3.835759 5.066431 4.961120 2.446540 6.003940 4.920353 4.840695 0.962763 0.000000 3.741605 3.615862 3.284557 3.497412 3.204912 3.910088 3.582361 3.590261 2.365037 4.511157 3.812436 3.581522 0.981428 1.554024 0.000000 2.540184 3.083913 1.514722 4.078368 4.158869 4.445957 3.733554 2.882107 3.589402 4.582969 4.163000 4.486435 2.840049 3.527632 3.000544 0.000000 2.871430 3.583179 1.980584 4.767565 4.933156 5.309197 3.391868 2.901325 4.284491 4.187687 4.742012 4.912065 3.189186 3.758817 3.138085 0.983599 0.000000 2.994606 3.266278 2.054171 3.788004 3.550461 3.866673 3.943081 3.269943 2.837598 4.871168 4.057937 4.305712 1.908280 2.572006 2.235174 0.974148 1.553468 0.000000 3.616079 4.431917 3.122922 5.833676 6.231969 6.772593 2.811509 3.132494 5.553752 3.362910 5.605179 5.512614 4.212416 4.651252 3.783856 2.728276 1.788798 3.121439 0.000000 3.202101 3.942071 2.955238 5.372566 5.963953 6.609035 1.868142 2.504060 5.352237 2.423201 5.041194 4.831182 4.134973 4.665130 3.526253 2.989161 2.226280 3.304435 0.977233 0.000000 4.504453 5.251295 3.991894 6.499649 6.759403 7.315290 3.368096 3.963216 5.998388 3.861909 6.327178 6.148993 4.459087 4.716444 4.000978 3.423053 2.470022 3.636581 0.961505 1.550895 0.000000 3.388733 3.404581 3.656873 4.145736 4.985930 5.877400 1.490381 2.565650 4.575085 2.032944 3.739752 3.053149 3.869552 4.465995 2.943900 4.284325 4.061982 4.146369 3.650649 2.761664 3.963400 0.000000 4.671501 4.721510 4.969268 5.395627 6.203917 7.122475 2.358461 3.763774 5.776643 2.411989 4.964441 4.169507 4.954831 5.387191 3.979488 5.516425 5.151931 5.371728 4.351835 3.452836 4.435066 1.377234 0.000000 3.633250 3.666123 3.501360 4.091150 4.424156 5.258337 2.332047 3.038458 3.782232 3.134797 4.008767 3.480300 2.666416 3.125012 1.697927 3.631733 3.415815 3.242310 3.262555 2.647446 3.422457 1.434030 2.321489 0.000000 3.334416 2.930040 3.817176 3.225872 4.306584 5.237235 2.380150 2.766383 4.152551 2.819105 2.754065 1.882900 4.040497 4.738760 3.247330 4.716354 4.775274 4.516518 4.774493 3.924024 5.217084 1.417599 2.308692 2.303371 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:-.4563,.4475,-2.0088;-1.0781,-.3715,-1.7822;-.7323,1.2646,-1.4378;-2.4874,-1.3434,-.6953;-3.4503,-.705,.6064;-4.3107,-.2859,.5173;1.7846,-.1311,-.8445;.4674,.1962,-1.6779;-2.891,-.1124,1.1453;2.542,-.4587,-1.3411;-1.7831,-1.562,-1.3472;-1.1016,-2.0511,-.8555;-1.5058,.8654,1.8362;-1.5431,1.1389,2.7585;-.6544,.3897,1.7271;-.9203,2.4151,-.4706;.0033,2.7016,-.2903;-1.2485,2.0711,.3796;1.7832,2.5931,-.1493;1.9607,1.6411,-.2804;2.2936,2.8583,.6212;1.5179,-1.0171,.3239;2.692,-1.5551,.8021;.887,-.1854,1.3072;.5959,-2.0302,-.041; 0.7567467 0.5767603 0.4731030 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= 1.53D-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 -860.030983304676 -860.030983305 1 8.574091680805e+02 -3.678213903967e+03 1.141713590834e+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= 3.65D+01 1.01D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.16D+00 2.09D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.39D-02 1.53D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.61D-04 9.69D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 3.00D-07 4.26D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.46D-10 1.22D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.76D-13 4.11D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 7.13D-17 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.639 0.995 74.566 -0.991 2.696 69.929 94.060 -0.698 87.495 -0.302 3.605 85.976 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3985.900S Tue Apr 25 00:34:29 2023 -24.65330 -24.64272 -24.63273 -19.19053 -19.17354 -19.15196 -19.14819 -19.14818 -19.14685 -19.14417 -6.86111 -1.20038 -1.15990 -1.15269 -1.09813 -1.06345 -1.04681 -1.04009 -1.03333 -1.03187 -1.02236 -0.59858 -0.59596 -0.59213 -0.57944 -0.56820 -0.56370 -0.56170 -0.55220 -0.52736 -0.50601 -0.50027 -0.46200 -0.45965 -0.43694 -0.43391 -0.42726 -0.41974 -0.41647 -0.40730 -0.39996 -0.39156 -0.39059 -0.36908 -0.36805 -0.36559 -0.35237 -0.34889 -0.34296 -0.34150 -0.33614 -0.02488 -0.00227 0.01450 0.03130 0.04479 0.04707 0.06951 0.08036 0.09334 0.10163 0.10720 0.11263 0.11812 0.12803 0.13126 0.13984 0.14332 0.14978 0.15662 0.16299 0.16586 0.17588 0.18291 0.18754 0.20065 0.20560 0.21139 0.21887 0.22396 0.23287 0.23648 0.23952 0.24273 0.24657 0.25464 0.26705 0.27065 0.27192 0.28148 0.28731 0.28798 0.29481 0.30118 0.30841 0.31515 0.31814 0.32648 0.32893 0.34040 0.34492 0.36907 0.38342 0.38814 0.40843 0.42098 0.42232 0.45001 0.45539 0.47391 0.47929 0.48636 0.49322 0.50404 0.51039 0.52090 0.53347 0.54131 0.55507 0.56248 0.57305 0.57775 0.59032 0.59596 0.60730 0.61826 0.63439 0.64189 0.64350 0.66250 0.78023 0.90580 0.93053 0.93570 0.94889 0.95197 0.97637 0.98209 0.98813 1.00299 1.00437 1.00882 1.01841 1.02765 1.03829 1.05237 1.05877 1.06894 1.07380 1.08408 1.10482 1.13224 1.14251 1.16707 1.20205 1.24429 1.25100 1.25454 1.26241 1.28065 1.28944 1.31414 1.31948 1.34306 1.35224 1.35450 1.36076 1.37392 1.38983 1.39269 1.39776 1.40609 1.41582 1.42593 1.43707 1.44449 1.46082 1.46700 1.47674 1.49748 1.50624 1.52090 1.52989 1.53876 1.55061 1.57042 1.58709 1.60569 1.61907 1.65272 1.66871 1.68414 1.68854 1.70691 1.72723 1.74033 1.76762 1.80015 1.82487 1.84427 1.97764 1.99644 2.00008 2.01626 2.03288 2.06579 2.10329 2.12583 2.18404 2.19603 2.20269 2.23013 2.25519 2.26308 2.28307 2.30399 2.35376 2.36976 2.40916 2.42179 2.45069 2.45797 2.48893 2.51561 2.62564 2.64943 2.66686 2.67976 2.69790 2.70558 2.72521 2.75163 2.77461 2.84265 2.91882 3.05276 3.06263 3.07659 3.09683 3.11036 3.11619 3.12760 3.13734 3.15479 3.16311 3.17718 3.18226 3.20236 3.27097 3.27992 3.28548 3.29780 3.30448 3.32543 3.33721 3.48290 3.51233 3.65520 3.66738 3.69880 3.70667 3.71096 3.79032 3.80172 3.81078 3.81744 3.84045 3.84191 3.84684 3.86371 3.87547 3.88384 3.89052 3.89252 3.90862 3.91963 3.92384 3.96220 3.99491 4.08895 4.23442 4.25388 4.36425 4.66677 4.67078 4.94695 4.95900 4.97616 4.99583 5.00819 5.07745 5.16037 5.29706 5.33116 5.35724 5.37038 5.40057 5.43838 5.54526 5.62262 5.62866 5.65032 5.66183 5.66916 5.70034 5.76925 6.32074 6.33608 6.35457 6.39664 6.43406 6.45243 6.47696 6.64400 6.67834 14.55631 49.84611 49.86638 49.87234 49.88817 49.91682 49.93262 49.96352 66.83352 66.84516 66.85882 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 -0.662134 0.479094 0.459622 0.419072 -0.650881 0.280770 -0.916618 0.436398 0.360260 0.323747 -0.637411 0.294605 -0.627423 0.305130 0.281806 -0.643945 0.366234 0.340143 -0.628837 0.353864 0.273842 1.024558 -0.308857 -0.479738 -0.443298 -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 0.712979 -0.009851 -0.592871 0.076265 -0.040487 0.062432 -0.001131 1.024558 -0.308857 -0.479738 -0.443298 -0.00000 -9.06250242e-01 1.28842089e+00 6.95892283e-01 8.16392572e+01 9.95249629e-01 7.45655451e+01 -9.91000543e-01 2.69636451e+00 6.99286366e+01 -5.5889 -3.8820 -2.0771 0.0006 0.0009 0.0009 26.5541 48.1132 48.7068 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 26.4914 48.1072 48.7066 60.7973 71.6287 79.0146 97.7146 116.1127 155.4493 167.6177 175.7894 187.7474 201.1864 228.2967 238.9500 239.6149 252.2289 266.8051 331.2421 341.4108 351.0782 357.5761 389.3865 392.0301 427.9518 434.7892 452.9818 486.1495 508.1018 521.6962 547.5054 577.9294 665.3869 696.9130 712.8288 721.6073 739.9475 786.1448 823.5026 892.4073 930.8579 964.5792 968.8086 1001.8382 1059.8140 1088.4892 1211.5950 1414.9657 1641.6583 1643.7895 1656.2777 1690.7713 1705.7123 1807.7433 1820.5971 2254.7064 2590.3558 2975.5889 3445.1581 3467.8640 3515.9653 3580.2354 3588.4523 3658.3656 3708.8169 3855.5131 3871.4713 3887.5527 3891.9468 11.1218 5.2928 6.0494 4.8157 6.8008 8.0277 6.7956 7.3783 5.7559 5.4281 4.3545 4.8273 1.2597 2.9876 3.0626 3.2337 2.6423 5.6992 1.8028 2.3982 3.0988 5.3530 5.2000 1.0466 1.2079 1.2025 1.2278 4.7055 7.8833 5.6001 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-0.000024672 0.000006920 0.000008596 -0.000003436 -0.000007068 -0.000043359 -0.000013309 0.000001133 0.000006057 -0.000004687 0.000010076 0.000024227 0.000001800 0.000002083 0.000004265 0.000007298 -0.000010154 -0.000002920 0.000006941 0.000005338 -0.000002169 -0.000014323 -0.000019535 -0.000021236 0.000000683 0.000011697 0.000008546 0.000022437 0.000003443 0.000008723 -0.000012963 -0.000004114 0.000005522 0.000022296 -0.000024204 0.000013327 0.000002704 0.000011710 -0.000009294 -0.000052630 -0.000013865 0.000026982 0.000007348 0.000013711 -0.000016343 0.000027663 0.000022975 0.000001689 -0.000001845 -0.000036461 0.000045916 0.000042713 0.000028579 0.000005096 -0.000018823 0.000030681 0.000004901 -0.000020823 -0.000024656 -0.000040175 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:.4436,2.0366,-.345;.7302,1.8932,.658;1.0667,1.4945,-.9677;1.7747,.9904,2.1433;3.0396,-.1942,1.9822;3.9799,-.0077,1.9112;-1.7126,.6206,-.585;-.4658,1.601,-.4401;2.8063,-.8012,1.2533;-2.5857,1.0271,-.5917;.9751,1.5563,2.0473;.2157,.992,2.2716;1.9748,-1.6608,-.1332;2.2103,-2.5748,-.323;1.0004,-1.6488,-.0171;1.7769,.5454,-1.9107;1.0548,.2542,-2.5117;2.039,-.2565,-1.4238;-.6085,-.0957,-3.0695;-1.1453,.0226,-2.2615;-.896,-.9237,-3.4646;-1.6779,-.4994,.3976;-2.9104,-1.1081,.4822;-.6792,-1.4089,-.0837;-1.2513,-.0181,1.6609; Gaussian 16 25-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:.4436,2.0366,-.345;.7302,1.8932,.658;1.0667,1.4945,-.9677;1.7747,.9904,2.1433;3.0396,-.1942,1.9822;3.9799,-.0077,1.9112;-1.7126,.6206,-.585;-.4658,1.601,-.4401;2.8063,-.8012,1.2533;-2.5857,1.0271,-.5917;.9751,1.5563,2.0473;.2157,.992,2.2716;1.9748,-1.6608,-.1332;2.2103,-2.5748,-.323;1.0004,-1.6488,-.0171;1.7769,.5454,-1.9107;1.0548,.2542,-2.5117;2.039,-.2566,-1.4238;-.6085,-.0957,-3.0695;-1.1453,.0226,-2.2615;-.896,-.9237,-3.4646;-1.6779,-.4994,.3976;-2.9104,-1.1081,.4822;-.6792,-1.4089,-.0837;-1.2513,-.0181,1.6609; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5 #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/ CONF50 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 51 819.0868697490 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) -0.0267080016 0.000000 1.053009 0.000000 1.034326 1.707372 0.000000 3.009673 2.027826 3.230083 0.000000 4.139036 3.382911 3.930076 1.740485 0.000000 4.666418 3.967976 4.362480 2.431722 0.961191 0.000000 2.590711 3.021897 2.938511 4.443158 5.462461 6.247478 0.000000 1.012844 1.649784 1.624323 3.473736 4.623700 5.280300 1.592662 0.000000 4.023661 3.453154 3.637135 2.250811 0.976861 1.562001 5.081477 4.398285 0.000000 3.202608 3.647900 3.701377 5.147285 6.305630 7.102315 0.963076 2.201417 5.984988 0.000000 2.497305 1.450384 3.016999 0.984236 2.707497 3.390206 3.876665 2.875013 3.088901 4.463632 0.000000 2.826618 1.918430 3.386655 1.564216 3.076575 3.911337 3.466492 2.861599 3.311121 4.005953 0.972314 0.000000 4.007497 3.847849 3.387724 3.500169 2.785606 3.306419 4.359627 4.085375 1.830976 5.313505 4.012911 3.989321 0.000000 4.938275 4.807931 4.275793 4.356954 3.416021 3.835759 5.066431 4.961120 2.446540 6.003940 4.920353 4.840695 0.962763 0.000000 3.741605 3.615862 3.284557 3.497412 3.204912 3.910088 3.582361 3.590261 2.365037 4.511157 3.812436 3.581522 0.981428 1.554024 0.000000 2.540184 3.083913 1.514722 4.078368 4.158869 4.445957 3.733554 2.882107 3.589402 4.582969 4.163000 4.486435 2.840049 3.527632 3.000544 0.000000 2.871430 3.583179 1.980584 4.767565 4.933156 5.309197 3.391868 2.901325 4.284491 4.187687 4.742012 4.912065 3.189186 3.758817 3.138085 0.983599 0.000000 2.994606 3.266278 2.054171 3.788004 3.550461 3.866673 3.943081 3.269943 2.837598 4.871168 4.057937 4.305712 1.908280 2.572006 2.235174 0.974148 1.553468 0.000000 3.616079 4.431917 3.122922 5.833676 6.231969 6.772593 2.811509 3.132494 5.553752 3.362910 5.605179 5.512614 4.212416 4.651252 3.783856 2.728276 1.788798 3.121439 0.000000 3.202101 3.942071 2.955238 5.372566 5.963953 6.609035 1.868142 2.504060 5.352237 2.423201 5.041194 4.831182 4.134973 4.665130 3.526253 2.989161 2.226280 3.304435 0.977233 0.000000 4.504453 5.251295 3.991894 6.499649 6.759403 7.315290 3.368096 3.963216 5.998388 3.861909 6.327178 6.148993 4.459087 4.716444 4.000978 3.423053 2.470022 3.636581 0.961505 1.550895 0.000000 3.388733 3.404581 3.656873 4.145736 4.985930 5.877400 1.490381 2.565650 4.575085 2.032944 3.739752 3.053149 3.869552 4.465995 2.943900 4.284325 4.061982 4.146369 3.650649 2.761664 3.963400 0.000000 4.671501 4.721510 4.969268 5.395627 6.203917 7.122475 2.358461 3.763774 5.776643 2.411989 4.964441 4.169507 4.954831 5.387191 3.979488 5.516425 5.151931 5.371728 4.351835 3.452836 4.435066 1.377234 0.000000 3.633250 3.666123 3.501360 4.091150 4.424156 5.258337 2.332047 3.038458 3.782232 3.134797 4.008767 3.480300 2.666416 3.125012 1.697927 3.631733 3.415815 3.242310 3.262555 2.647446 3.422457 1.434030 2.321489 0.000000 3.334416 2.930040 3.817176 3.225872 4.306584 5.237235 2.380150 2.766383 4.152551 2.819105 2.754065 1.882900 4.040497 4.738760 3.247330 4.716354 4.775274 4.516518 4.774493 3.924024 5.217084 1.417599 2.308692 2.303371 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:-.4563,.4475,-2.0088;-1.0781,-.3715,-1.7822;-.7323,1.2646,-1.4378;-2.4874,-1.3434,-.6953;-3.4503,-.705,.6064;-4.3107,-.2859,.5173;1.7846,-.1311,-.8445;.4674,.1962,-1.6779;-2.891,-.1124,1.1453;2.542,-.4587,-1.3411;-1.7831,-1.562,-1.3472;-1.1016,-2.0511,-.8555;-1.5058,.8654,1.8362;-1.5431,1.1389,2.7585;-.6544,.3897,1.7271;-.9203,2.4151,-.4706;.0033,2.7016,-.2903;-1.2485,2.0711,.3796;1.7832,2.5931,-.1493;1.9607,1.6411,-.2804;2.2936,2.8583,.6212;1.5179,-1.0171,.3239;2.692,-1.5551,.8021;.887,-.1854,1.3072;.5959,-2.0302,-.041; 0.7567467 0.5767603 0.4731030 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= 1.53D-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 -860.030983304687 -860.030983305 1 8.574091735107e+02 -3.678213905547e+03 1.141713586984e+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. PT44.900S Tue Apr 25 00:34:35 2023 -24.65330 -24.64272 -24.63273 -19.19053 -19.17354 -19.15196 -19.14819 -19.14818 -19.14685 -19.14417 -6.86111 -1.20038 -1.15990 -1.15269 -1.09813 -1.06345 -1.04681 -1.04009 -1.03333 -1.03187 -1.02236 -0.59858 -0.59596 -0.59213 -0.57944 -0.56820 -0.56370 -0.56170 -0.55220 -0.52736 -0.50601 -0.50027 -0.46200 -0.45965 -0.43694 -0.43391 -0.42726 -0.41974 -0.41647 -0.40730 -0.39996 -0.39156 -0.39059 -0.36908 -0.36805 -0.36559 -0.35237 -0.34889 -0.34296 -0.34150 -0.33614 -0.02488 -0.00227 0.01450 0.03130 0.04479 0.04707 0.06951 0.08036 0.09334 0.10163 0.10720 0.11263 0.11812 0.12803 0.13126 0.13984 0.14332 0.14978 0.15662 0.16299 0.16586 0.17588 0.18291 0.18754 0.20065 0.20560 0.21139 0.21887 0.22396 0.23287 0.23648 0.23952 0.24273 0.24657 0.25464 0.26705 0.27065 0.27192 0.28148 0.28731 0.28798 0.29481 0.30118 0.30841 0.31515 0.31814 0.32648 0.32893 0.34040 0.34492 0.36907 0.38342 0.38814 0.40843 0.42098 0.42232 0.45001 0.45539 0.47391 0.47929 0.48636 0.49322 0.50404 0.51039 0.52090 0.53347 0.54131 0.55507 0.56248 0.57305 0.57775 0.59032 0.59596 0.60730 0.61826 0.63439 0.64189 0.64350 0.66250 0.78023 0.90580 0.93053 0.93570 0.94889 0.95197 0.97637 0.98209 0.98813 1.00299 1.00437 1.00882 1.01841 1.02765 1.03829 1.05237 1.05877 1.06894 1.07380 1.08408 1.10482 1.13224 1.14251 1.16707 1.20205 1.24429 1.25100 1.25454 1.26241 1.28065 1.28944 1.31414 1.31948 1.34306 1.35224 1.35450 1.36076 1.37392 1.38983 1.39269 1.39776 1.40609 1.41582 1.42593 1.43707 1.44449 1.46082 1.46700 1.47674 1.49748 1.50624 1.52090 1.52989 1.53876 1.55061 1.57042 1.58709 1.60569 1.61907 1.65272 1.66871 1.68414 1.68854 1.70691 1.72723 1.74033 1.76762 1.80015 1.82487 1.84427 1.97764 1.99644 2.00008 2.01626 2.03288 2.06579 2.10329 2.12583 2.18404 2.19603 2.20269 2.23013 2.25519 2.26308 2.28307 2.30399 2.35376 2.36976 2.40916 2.42179 2.45069 2.45797 2.48893 2.51561 2.62564 2.64943 2.66686 2.67976 2.69790 2.70558 2.72521 2.75163 2.77461 2.84265 2.91882 3.05276 3.06263 3.07659 3.09683 3.11036 3.11619 3.12760 3.13734 3.15479 3.16311 3.17718 3.18226 3.20236 3.27097 3.27992 3.28548 3.29780 3.30448 3.32543 3.33721 3.48290 3.51233 3.65520 3.66738 3.69880 3.70667 3.71096 3.79032 3.80172 3.81078 3.81744 3.84045 3.84191 3.84684 3.86371 3.87547 3.88384 3.89052 3.89252 3.90862 3.91963 3.92384 3.96220 3.99491 4.08895 4.23442 4.25388 4.36425 4.66677 4.67078 4.94695 4.95900 4.97616 4.99583 5.00819 5.07745 5.16037 5.29706 5.33116 5.35724 5.37038 5.40057 5.43838 5.54526 5.62262 5.62866 5.65032 5.66183 5.66916 5.70034 5.76925 6.32074 6.33608 6.35457 6.39664 6.43406 6.45243 6.47696 6.64400 6.67834 14.55631 49.84611 49.86638 49.87234 49.88817 49.91682 49.93262 49.96352 66.83352 66.84516 66.85882 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 -0.662134 0.479094 0.459622 0.419072 -0.650881 0.280770 -0.916618 0.436398 0.360260 0.323747 -0.637411 0.294605 -0.627423 0.305130 0.281806 -0.643945 0.366234 0.340143 -0.628837 0.353864 0.273842 1.024558 -0.308857 -0.479738 -0.443298 -0.00000 -2.3035 3.2748 1.7688 4.3771 -59.1158 -77.7518 -63.6350 2.5196 -9.9509 10.6387 7.7184 -10.9176 3.1992 2.5196 -9.9509 10.6387 -46.6328 -3.6398 37.6919 8.5866 27.9216 0.0311 0.0811 12.6475 21.6395 9.8015 -1115.5948 -1029.0117 -514.2349 -4.4691 -57.6024 34.9138 59.3462 -61.2560 36.8471 -437.0631 -315.1321 -254.3008 59.9334 5.9847 -29.2010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF50 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0309833 RMSD=1.460e-09 Dipole=1.3941181,-0.5959759,-0.8165976 Quadrupole=4.4999838,0.8393397,-5.3393236,-9.3013249,6.1989611,4.8340742 PG=C01 [X(B1F3H14O7)] 0 0.4436020849 2.0365978373 -0.3450382969 0 0.7301769845 1.8932069929 0.6580284484 0 1.0667416151 1.4945068962 -0.9676660336 0 1.7746543086 0.990383113 2.1433074077 0 3.0396410519 -0.1941567031 1.9821786339 0 3.9799083188 -0.0077448289 1.9112107172 0 -1.7126146982 0.6206494406 -0.5850438448 0 -0.4658353403 1.6010134017 -0.440135216 0 2.8062787142 -0.8011880718 1.2532669654 0 -2.5857058511 1.0270757109 -0.591735492 0 0.9751093469 1.556274033 2.0473085527 0 0.2157065554 0.9919978034 2.2715704003 0 1.9748457106 -1.6607598661 -0.1332136448 0 2.2103030297 -2.57478366 -0.3230357228 0 1.0003883916 -1.6487828139 -0.0170649854 0 1.7768506955 0.5454071763 -1.910712293 0 1.0547539212 0.2541749503 -2.5117343466 0 2.0390383934 -0.2565498864 -1.4237973426 0 -0.6084752557 -0.0957061284 -3.0694535395 0 -1.1452544198 0.0225629454 -2.2614533961 0 -0.8960130557 -0.9237393291 -3.4646432584 0 -1.6779331384 -0.4993567037 0.3976147278 0 -2.9104472658 -1.1080613514 0.4822408726 0 -0.6791884448 -1.4089127951 -0.0836952954 0 -1.2513327293 -0.0180627411 1.6609262463 Gaussian 16 25-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:.4436,2.0366,-.345;.7302,1.8932,.658;1.0667,1.4945,-.9677;1.7747,.9904,2.1433;3.0396,-.1942,1.9822;3.9799,-.0077,1.9112;-1.7126,.6206,-.585;-.4658,1.601,-.4401;2.8063,-.8012,1.2533;-2.5857,1.0271,-.5917;.9751,1.5563,2.0473;.2157,.992,2.2716;1.9748,-1.6608,-.1332;2.2103,-2.5748,-.323;1.0004,-1.6488,-.0171;1.7769,.5454,-1.9107;1.0548,.2542,-2.5117;2.039,-.2566,-1.4238;-.6085,-.0957,-3.0695;-1.1453,.0226,-2.2615;-.896,-.9237,-3.4646;-1.6779,-.4994,.3976;-2.9104,-1.1081,.4822;-.6792,-1.4089,-.0837;-1.2513,-.0181,1.6609; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5 #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/ CONF50 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 51 819.0868697490 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) -0.0267080016 0.000000 1.053009 0.000000 1.034326 1.707372 0.000000 3.009673 2.027826 3.230083 0.000000 4.139036 3.382911 3.930076 1.740485 0.000000 4.666418 3.967976 4.362480 2.431722 0.961191 0.000000 2.590711 3.021897 2.938511 4.443158 5.462461 6.247478 0.000000 1.012844 1.649784 1.624323 3.473736 4.623700 5.280300 1.592662 0.000000 4.023661 3.453154 3.637135 2.250811 0.976861 1.562001 5.081477 4.398285 0.000000 3.202608 3.647900 3.701377 5.147285 6.305630 7.102315 0.963076 2.201417 5.984988 0.000000 2.497305 1.450384 3.016999 0.984236 2.707497 3.390206 3.876665 2.875013 3.088901 4.463632 0.000000 2.826618 1.918430 3.386655 1.564216 3.076575 3.911337 3.466492 2.861599 3.311121 4.005953 0.972314 0.000000 4.007497 3.847849 3.387724 3.500169 2.785606 3.306419 4.359627 4.085375 1.830976 5.313505 4.012911 3.989321 0.000000 4.938275 4.807931 4.275793 4.356954 3.416021 3.835759 5.066431 4.961120 2.446540 6.003940 4.920353 4.840695 0.962763 0.000000 3.741605 3.615862 3.284557 3.497412 3.204912 3.910088 3.582361 3.590261 2.365037 4.511157 3.812436 3.581522 0.981428 1.554024 0.000000 2.540184 3.083913 1.514722 4.078368 4.158869 4.445957 3.733554 2.882107 3.589402 4.582969 4.163000 4.486435 2.840049 3.527632 3.000544 0.000000 2.871430 3.583179 1.980584 4.767565 4.933156 5.309197 3.391868 2.901325 4.284491 4.187687 4.742012 4.912065 3.189186 3.758817 3.138085 0.983599 0.000000 2.994606 3.266278 2.054171 3.788004 3.550461 3.866673 3.943081 3.269943 2.837598 4.871168 4.057937 4.305712 1.908280 2.572006 2.235174 0.974148 1.553468 0.000000 3.616079 4.431917 3.122922 5.833676 6.231969 6.772593 2.811509 3.132494 5.553752 3.362910 5.605179 5.512614 4.212416 4.651252 3.783856 2.728276 1.788798 3.121439 0.000000 3.202101 3.942071 2.955238 5.372566 5.963953 6.609035 1.868142 2.504060 5.352237 2.423201 5.041194 4.831182 4.134973 4.665130 3.526253 2.989161 2.226280 3.304435 0.977233 0.000000 4.504453 5.251295 3.991894 6.499649 6.759403 7.315290 3.368096 3.963216 5.998388 3.861909 6.327178 6.148993 4.459087 4.716444 4.000978 3.423053 2.470022 3.636581 0.961505 1.550895 0.000000 3.388733 3.404581 3.656873 4.145736 4.985930 5.877400 1.490381 2.565650 4.575085 2.032944 3.739752 3.053149 3.869552 4.465995 2.943900 4.284325 4.061982 4.146369 3.650649 2.761664 3.963400 0.000000 4.671501 4.721510 4.969268 5.395627 6.203917 7.122475 2.358461 3.763774 5.776643 2.411989 4.964441 4.169507 4.954831 5.387191 3.979488 5.516425 5.151931 5.371728 4.351835 3.452836 4.435066 1.377234 0.000000 3.633250 3.666123 3.501360 4.091150 4.424156 5.258337 2.332047 3.038458 3.782232 3.134797 4.008767 3.480300 2.666416 3.125012 1.697927 3.631733 3.415815 3.242310 3.262555 2.647446 3.422457 1.434030 2.321489 0.000000 3.334416 2.930040 3.817176 3.225872 4.306584 5.237235 2.380150 2.766383 4.152551 2.819105 2.754065 1.882900 4.040497 4.738760 3.247330 4.716354 4.775274 4.516518 4.774493 3.924024 5.217084 1.417599 2.308692 2.303371 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:-.4563,.4475,-2.0088;-1.0781,-.3715,-1.7822;-.7323,1.2646,-1.4378;-2.4874,-1.3434,-.6953;-3.4503,-.705,.6064;-4.3107,-.2859,.5173;1.7846,-.1311,-.8445;.4674,.1962,-1.6779;-2.891,-.1124,1.1453;2.542,-.4587,-1.3411;-1.7831,-1.562,-1.3472;-1.1016,-2.0511,-.8555;-1.5058,.8654,1.8362;-1.5431,1.1389,2.7585;-.6544,.3897,1.7271;-.9203,2.4151,-.4706;.0033,2.7016,-.2903;-1.2485,2.0711,.3796;1.7832,2.5931,-.1493;1.9607,1.6411,-.2804;2.2936,2.8583,.6212;1.5179,-1.0171,.3239;2.692,-1.5551,.8021;.887,-.1854,1.3072;.5959,-2.0302,-.041; 0.7567467 0.5767603 0.4731030 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= 1.53D-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 -860.030983304687 -860.030983305 1 8.574091735107e+02 -3.678213905547e+03 1.141713586984e+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 7.6152 162.81 0.0371 0.000 51 52 0.66228 51 53 -0.16324 51 54 0.12113 -859.751128364 2 Singlet-A 7.7885 159.19 0.0146 0.000 47 52 0.19919 49 52 0.12188 49 53 0.17372 50 52 0.61424 50 54 -0.10026 3 Singlet-A 7.8083 158.79 0.0189 0.000 49 52 0.63462 49 53 -0.12215 50 52 -0.15450 50 53 0.17900 4 Singlet-A 7.9672 155.62 0.0533 0.000 48 52 0.65614 51 52 -0.10692 51 53 -0.17355 5 Singlet-A 8.0865 153.32 0.0224 0.000 45 52 0.11173 47 52 0.59822 47 53 0.10533 47 54 -0.10636 49 52 -0.13123 49 53 0.11590 50 52 -0.23606 6 Singlet-A 8.2667 149.98 0.0660 0.000 45 52 0.57973 45 53 0.17224 46 52 -0.21179 47 52 -0.12871 51 53 -0.11948 7 Singlet-A 8.3619 148.27 0.0067 0.000 45 52 0.14445 48 52 0.19156 51 52 0.17950 51 53 0.60515 51 54 -0.10560 51 55 -0.10223 8 Singlet-A 8.4202 147.25 0.0101 0.000 49 52 0.21070 49 53 0.47926 50 52 -0.12046 50 53 -0.39596 9 Singlet-A 8.5071 145.74 0.0274 0.000 45 52 0.21908 46 52 0.63253 46 53 -0.19229 10 Singlet-A 8.5987 144.19 0.0013 0.000 44 52 0.43896 47 52 0.14053 49 53 -0.29662 50 52 0.10433 50 53 -0.37274 50 54 0.10412 11 Singlet-A 8.6167 143.89 0.0054 0.000 44 52 0.51597 45 52 0.10417 47 52 -0.13749 49 53 0.24492 50 53 0.30110 12 Singlet-A 8.7076 142.39 0.0034 0.000 48 53 0.48939 51 52 0.10527 51 53 -0.18981 51 54 -0.38922 51 55 -0.14549 13 Singlet-A 8.7712 141.35 0.0035 0.000 48 53 0.47688 51 54 0.47618 51 55 0.13225 14 Singlet-A 8.7976 140.93 0.0062 0.000 47 52 -0.12418 47 53 0.45424 47 54 -0.13162 47 55 0.14531 49 53 -0.11317 49 54 -0.22652 50 53 -0.19356 50 54 -0.28762 50 55 0.10981 15 Singlet-A 8.9525 138.49 0.0082 0.000 47 52 -0.10713 47 53 0.38256 49 53 0.13893 49 55 -0.12063 50 54 0.53343 16 Singlet-A 8.9920 137.88 0.0016 0.000 47 53 0.25095 49 54 0.58281 50 53 0.10965 50 54 -0.16506 50 55 -0.15416 17 Singlet-A 9.1057 136.16 0.0155 0.000 45 53 0.15784 46 52 0.18253 46 53 0.61485 18 Singlet-A 9.1374 135.69 0.0092 0.000 42 52 0.18605 43 52 -0.17045 46 53 -0.11321 48 54 0.54880 51 54 -0.16439 51 55 0.22108 19 Singlet-A 9.1464 135.56 0.0404 0.000 42 52 0.21610 44 53 -0.16377 47 53 0.14860 47 54 0.49177 47 55 -0.14570 49 54 -0.15432 49 55 -0.13867 50 54 -0.13197 50 55 -0.10943 50 57 -0.11812 20 Singlet-A 9.1692 135.22 0.0150 0.000 42 52 0.50286 43 52 -0.19260 44 53 -0.20696 47 54 -0.18599 48 54 -0.20980 51 54 0.10010 51 55 -0.16035 PT3341.400S Tue Apr 25 00:41:33 2023 -24.65330 -24.64272 -24.63273 -19.19053 -19.17354 -19.15196 -19.14819 -19.14818 -19.14685 -19.14417 -6.86111 -1.20038 -1.15990 -1.15269 -1.09813 -1.06345 -1.04681 -1.04009 -1.03333 -1.03187 -1.02236 -0.59858 -0.59596 -0.59213 -0.57944 -0.56820 -0.56370 -0.56170 -0.55220 -0.52736 -0.50601 -0.50027 -0.46200 -0.45965 -0.43694 -0.43391 -0.42726 -0.41974 -0.41647 -0.40730 -0.39996 -0.39156 -0.39059 -0.36908 -0.36805 -0.36559 -0.35237 -0.34889 -0.34296 -0.34150 -0.33614 -0.02488 -0.00227 0.01450 0.03130 0.04479 0.04707 0.06951 0.08036 0.09334 0.10163 0.10720 0.11263 0.11812 0.12803 0.13126 0.13984 0.14332 0.14978 0.15662 0.16299 0.16586 0.17588 0.18291 0.18754 0.20065 0.20560 0.21139 0.21887 0.22396 0.23287 0.23648 0.23952 0.24273 0.24657 0.25464 0.26705 0.27065 0.27192 0.28148 0.28731 0.28798 0.29481 0.30118 0.30841 0.31515 0.31814 0.32648 0.32893 0.34040 0.34492 0.36907 0.38342 0.38814 0.40843 0.42098 0.42232 0.45001 0.45539 0.47391 0.47929 0.48636 0.49322 0.50404 0.51039 0.52090 0.53347 0.54131 0.55507 0.56248 0.57305 0.57775 0.59032 0.59596 0.60730 0.61826 0.63439 0.64189 0.64350 0.66250 0.78023 0.90580 0.93053 0.93570 0.94889 0.95197 0.97637 0.98209 0.98813 1.00299 1.00437 1.00882 1.01841 1.02765 1.03829 1.05237 1.05877 1.06894 1.07380 1.08408 1.10482 1.13224 1.14251 1.16707 1.20205 1.24429 1.25100 1.25454 1.26241 1.28065 1.28944 1.31414 1.31948 1.34306 1.35224 1.35450 1.36076 1.37392 1.38983 1.39269 1.39776 1.40609 1.41582 1.42593 1.43707 1.44449 1.46082 1.46700 1.47674 1.49748 1.50624 1.52090 1.52989 1.53876 1.55061 1.57042 1.58709 1.60569 1.61907 1.65272 1.66871 1.68414 1.68854 1.70691 1.72723 1.74033 1.76762 1.80015 1.82487 1.84427 1.97764 1.99644 2.00008 2.01626 2.03288 2.06579 2.10329 2.12583 2.18404 2.19603 2.20269 2.23013 2.25519 2.26308 2.28307 2.30399 2.35376 2.36976 2.40916 2.42179 2.45069 2.45797 2.48893 2.51561 2.62564 2.64943 2.66686 2.67976 2.69790 2.70558 2.72521 2.75163 2.77461 2.84265 2.91882 3.05276 3.06263 3.07659 3.09683 3.11036 3.11619 3.12760 3.13734 3.15479 3.16311 3.17718 3.18226 3.20236 3.27097 3.27992 3.28548 3.29780 3.30448 3.32543 3.33721 3.48290 3.51233 3.65520 3.66738 3.69880 3.70667 3.71096 3.79032 3.80172 3.81078 3.81744 3.84045 3.84191 3.84684 3.86371 3.87547 3.88384 3.89052 3.89252 3.90862 3.91963 3.92384 3.96220 3.99491 4.08895 4.23442 4.25388 4.36425 4.66677 4.67078 4.94695 4.95900 4.97616 4.99583 5.00819 5.07745 5.16037 5.29706 5.33116 5.35724 5.37038 5.40057 5.43838 5.54526 5.62262 5.62866 5.65032 5.66183 5.66916 5.70034 5.76925 6.32074 6.33608 6.35457 6.39664 6.43406 6.45243 6.47696 6.64400 6.67834 14.55631 49.84611 49.86638 49.87234 49.88817 49.91682 49.93262 49.96352 66.83352 66.84516 66.85882 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 -0.662134 0.479094 0.459622 0.419072 -0.650881 0.280770 -0.916618 0.436398 0.360260 0.323747 -0.637411 0.294605 -0.627423 0.305130 0.281806 -0.643945 0.366234 0.340143 -0.628837 0.353864 0.273842 1.024558 -0.308857 -0.479738 -0.443298 -0.00000 -2.3035 3.2748 1.7688 4.3771 -59.1158 -77.7518 -63.6350 2.5196 -9.9509 10.6387 7.7184 -10.9176 3.1992 2.5196 -9.9509 10.6387 -46.6328 -3.6398 37.6919 8.5866 27.9216 0.0311 0.0811 12.6475 21.6395 9.8015 -1115.5948 -1029.0117 -514.2349 -4.4691 -57.6024 34.9138 59.3462 -61.2560 36.8471 -437.0631 -315.1321 -254.3008 59.9334 5.9847 -29.2010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF50 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0309833 RMSD=1.460e-09 PG=C01 [X(B1F3H14O7)] 0 0.4436020849 2.0365978373 -0.3450382969 0 0.7301769845 1.8932069929 0.6580284484 0 1.0667416151 1.4945068962 -0.9676660336 0 1.7746543086 0.990383113 2.1433074077 0 3.0396410519 -0.1941567031 1.9821786339 0 3.9799083188 -0.0077448289 1.9112107172 0 -1.7126146982 0.6206494406 -0.5850438448 0 -0.4658353403 1.6010134017 -0.440135216 0 2.8062787142 -0.8011880718 1.2532669654 0 -2.5857058511 1.0270757109 -0.591735492 0 0.9751093469 1.556274033 2.0473085527 0 0.2157065554 0.9919978034 2.2715704003 0 1.9748457106 -1.6607598661 -0.1332136448 0 2.2103030297 -2.57478366 -0.3230357228 0 1.0003883916 -1.6487828139 -0.0170649854 0 1.7768506955 0.5454071763 -1.910712293 0 1.0547539212 0.2541749503 -2.5117343466 0 2.0390383934 -0.2565498864 -1.4237973426 0 -0.6084752557 -0.0957061284 -3.0694535395 0 -1.1452544198 0.0225629454 -2.2614533961 0 -0.8960130557 -0.9237393291 -3.4646432584 0 -1.6779331384 -0.4993567037 0.3976147278 0 -2.9104472658 -1.1080613514 0.4822408726 0 -0.6791884448 -1.4089127951 -0.0836952954 0 -1.2513327293 -0.0180627411 1.6609262463 Gaussian 16 25-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:.4436,2.0366,-.345;.7302,1.8932,.658;1.0667,1.4945,-.9677;1.7747,.9904,2.1433;3.0396,-.1942,1.9822;3.9799,-.0077,1.9112;-1.7126,.6206,-.585;-.4658,1.601,-.4401;2.8063,-.8012,1.2533;-2.5857,1.0271,-.5917;.9751,1.5563,2.0473;.2157,.992,2.2716;1.9748,-1.6608,-.1332;2.2103,-2.5748,-.323;1.0004,-1.6488,-.0171;1.7769,.5454,-1.9107;1.0548,.2542,-2.5117;2.039,-.2566,-1.4238;-.6085,-.0957,-3.0695;-1.1453,.0226,-2.2615;-.896,-.9237,-3.4646;-1.6779,-.4994,.3976;-2.9104,-1.1081,.4822;-.6792,-1.4089,-.0837;-1.2513,-.0181,1.6609; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5 #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/ CONF50 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 51 819.0868697490 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) -0.0267080016 0.000000 1.053009 0.000000 1.034326 1.707372 0.000000 3.009673 2.027826 3.230083 0.000000 4.139036 3.382911 3.930076 1.740485 0.000000 4.666418 3.967976 4.362480 2.431722 0.961191 0.000000 2.590711 3.021897 2.938511 4.443158 5.462461 6.247478 0.000000 1.012844 1.649784 1.624323 3.473736 4.623700 5.280300 1.592662 0.000000 4.023661 3.453154 3.637135 2.250811 0.976861 1.562001 5.081477 4.398285 0.000000 3.202608 3.647900 3.701377 5.147285 6.305630 7.102315 0.963076 2.201417 5.984988 0.000000 2.497305 1.450384 3.016999 0.984236 2.707497 3.390206 3.876665 2.875013 3.088901 4.463632 0.000000 2.826618 1.918430 3.386655 1.564216 3.076575 3.911337 3.466492 2.861599 3.311121 4.005953 0.972314 0.000000 4.007497 3.847849 3.387724 3.500169 2.785606 3.306419 4.359627 4.085375 1.830976 5.313505 4.012911 3.989321 0.000000 4.938275 4.807931 4.275793 4.356954 3.416021 3.835759 5.066431 4.961120 2.446540 6.003940 4.920353 4.840695 0.962763 0.000000 3.741605 3.615862 3.284557 3.497412 3.204912 3.910088 3.582361 3.590261 2.365037 4.511157 3.812436 3.581522 0.981428 1.554024 0.000000 2.540184 3.083913 1.514722 4.078368 4.158869 4.445957 3.733554 2.882107 3.589402 4.582969 4.163000 4.486435 2.840049 3.527632 3.000544 0.000000 2.871430 3.583179 1.980584 4.767565 4.933156 5.309197 3.391868 2.901325 4.284491 4.187687 4.742012 4.912065 3.189186 3.758817 3.138085 0.983599 0.000000 2.994606 3.266278 2.054171 3.788004 3.550461 3.866673 3.943081 3.269943 2.837598 4.871168 4.057937 4.305712 1.908280 2.572006 2.235174 0.974148 1.553468 0.000000 3.616079 4.431917 3.122922 5.833676 6.231969 6.772593 2.811509 3.132494 5.553752 3.362910 5.605179 5.512614 4.212416 4.651252 3.783856 2.728276 1.788798 3.121439 0.000000 3.202101 3.942071 2.955238 5.372566 5.963953 6.609035 1.868142 2.504060 5.352237 2.423201 5.041194 4.831182 4.134973 4.665130 3.526253 2.989161 2.226280 3.304435 0.977233 0.000000 4.504453 5.251295 3.991894 6.499649 6.759403 7.315290 3.368096 3.963216 5.998388 3.861909 6.327178 6.148993 4.459087 4.716444 4.000978 3.423053 2.470022 3.636581 0.961505 1.550895 0.000000 3.388733 3.404581 3.656873 4.145736 4.985930 5.877400 1.490381 2.565650 4.575085 2.032944 3.739752 3.053149 3.869552 4.465995 2.943900 4.284325 4.061982 4.146369 3.650649 2.761664 3.963400 0.000000 4.671501 4.721510 4.969268 5.395627 6.203917 7.122475 2.358461 3.763774 5.776643 2.411989 4.964441 4.169507 4.954831 5.387191 3.979488 5.516425 5.151931 5.371728 4.351835 3.452836 4.435066 1.377234 0.000000 3.633250 3.666123 3.501360 4.091150 4.424156 5.258337 2.332047 3.038458 3.782232 3.134797 4.008767 3.480300 2.666416 3.125012 1.697927 3.631733 3.415815 3.242310 3.262555 2.647446 3.422457 1.434030 2.321489 0.000000 3.334416 2.930040 3.817176 3.225872 4.306584 5.237235 2.380150 2.766383 4.152551 2.819105 2.754065 1.882900 4.040497 4.738760 3.247330 4.716354 4.775274 4.516518 4.774493 3.924024 5.217084 1.417599 2.308692 2.303371 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:-.4563,.4475,-2.0088;-1.0781,-.3715,-1.7822;-.7323,1.2646,-1.4378;-2.4874,-1.3434,-.6953;-3.4503,-.705,.6064;-4.3107,-.2859,.5173;1.7846,-.1311,-.8445;.4674,.1962,-1.6779;-2.891,-.1124,1.1453;2.542,-.4587,-1.3411;-1.7831,-1.562,-1.3472;-1.1016,-2.0511,-.8555;-1.5058,.8654,1.8362;-1.5431,1.1389,2.7585;-.6544,.3897,1.7271;-.9203,2.4151,-.4706;.0033,2.7016,-.2903;-1.2485,2.0711,.3796;1.7832,2.5931,-.1493;1.9607,1.6411,-.2804;2.2936,2.8583,.6212;1.5179,-1.0171,.3239;2.692,-1.5551,.8021;.887,-.1854,1.3072;.5959,-2.0302,-.041; 0.7567467 0.5767603 0.4731030 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= 4.48D-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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.036558828829 -860.074978427515 -0.038419598686 -860.075171754816 -0.000193327301 -860.075462445619 -0.000290690803 -860.075480244335 -0.000017798716 -860.075481592503 -0.000001348168 -860.075481699175 -0.000000106672 -860.075481714012 -0.000000014837 -860.075481714053 -0.000000000041 -860.075481714186 -0.000000000133 -860.075481714 10 8.572746795262e+02 -3.678445669387e+03 1.142035346400e+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. PT1456.300S Tue Apr 25 00:44:36 2023 -24.64971 -24.63955 -24.62999 -19.18871 -19.17050 -19.15086 -19.14719 -19.14583 -19.14420 -19.14267 -6.84924 -1.19514 -1.15535 -1.14828 -1.09519 -1.05971 -1.04437 -1.03736 -1.03011 -1.02913 -1.01882 -0.59418 -0.59291 -0.58912 -0.57557 -0.56512 -0.56089 -0.55909 -0.54956 -0.52301 -0.50153 -0.49602 -0.45998 -0.45774 -0.43514 -0.43255 -0.42594 -0.41701 -0.41428 -0.40609 -0.39902 -0.38953 -0.38838 -0.36717 -0.36580 -0.36333 -0.35174 -0.34822 -0.34189 -0.33989 -0.33546 -0.02402 -0.00207 0.01459 0.03125 0.04405 0.04652 0.06885 0.07923 0.09132 0.10163 0.10453 0.11212 0.11651 0.12742 0.12984 0.13793 0.14260 0.14957 0.15236 0.15784 0.16367 0.17305 0.17889 0.18585 0.19769 0.20222 0.20948 0.21307 0.21829 0.23038 0.23055 0.23534 0.23824 0.24299 0.24602 0.25679 0.25931 0.26826 0.27095 0.27720 0.28344 0.28777 0.29565 0.29752 0.30331 0.30821 0.31629 0.31928 0.32868 0.33579 0.35940 0.36892 0.37685 0.38692 0.40620 0.40976 0.41126 0.42909 0.43741 0.44712 0.44863 0.45702 0.46614 0.47374 0.47724 0.48541 0.49743 0.50834 0.51413 0.51866 0.53014 0.54015 0.54499 0.54895 0.55579 0.56334 0.57496 0.58296 0.60551 0.60928 0.61404 0.62510 0.65911 0.66442 0.67214 0.67645 0.69483 0.70123 0.72044 0.72668 0.73759 0.74104 0.75777 0.77078 0.77405 0.79168 0.79754 0.81699 0.82799 0.83579 0.85793 0.86257 0.86876 0.88554 0.89514 0.90251 0.90452 0.90943 0.91722 0.92923 0.93844 0.94174 0.95277 0.95949 0.97527 0.97713 0.98792 0.99296 0.99693 1.00263 1.01876 1.02710 1.03751 1.04129 1.05286 1.05993 1.07016 1.07405 1.08094 1.08671 1.10132 1.11374 1.11994 1.12626 1.13804 1.14730 1.15921 1.16668 1.17416 1.18442 1.19797 1.21111 1.21733 1.22886 1.23440 1.24350 1.25128 1.26832 1.27804 1.28165 1.29099 1.29747 1.30805 1.32322 1.33021 1.34360 1.34907 1.36648 1.37281 1.37773 1.38509 1.38849 1.39931 1.40551 1.41547 1.42846 1.43409 1.43952 1.46371 1.46496 1.47737 1.48406 1.49916 1.51340 1.52249 1.53920 1.54552 1.55626 1.57969 1.58607 1.60114 1.61631 1.61715 1.63891 1.64943 1.65705 1.66667 1.66967 1.69361 1.71219 1.72438 1.75546 1.75681 1.76635 1.78019 1.80738 1.81255 1.82503 1.84283 1.86814 1.88145 1.89749 1.92874 1.93427 1.96149 2.00943 2.03339 2.06759 2.09818 2.10405 2.12398 2.13236 2.16655 2.17936 2.21107 2.23995 2.24626 2.30963 2.33924 2.36148 2.40057 2.46526 2.55787 2.57897 2.63547 2.65397 2.68151 2.69452 2.72156 2.73494 2.74760 2.74848 2.78180 2.78867 2.80887 2.83870 2.86664 2.88689 2.89508 2.95373 2.97643 2.99228 3.00194 3.04328 3.12126 3.13783 3.16875 3.18536 3.18968 3.20291 3.22739 3.26993 3.28102 3.28969 3.30273 3.33855 3.35011 3.35446 3.36310 3.38436 3.39239 3.39619 3.40078 3.41847 3.43721 3.44305 3.44839 3.45912 3.47735 3.47970 3.49166 3.50246 3.50942 3.52014 3.53720 3.55907 3.57296 3.59454 3.63506 3.73041 3.75956 3.78111 3.80826 3.83284 3.86354 3.89805 3.96199 3.97252 3.99114 4.02127 4.06065 4.06558 4.08762 4.11248 4.13162 4.16360 4.17533 4.18580 4.19837 4.23295 4.24353 4.27292 4.29554 4.31085 4.32338 4.33150 4.35231 4.37217 4.41449 4.59774 4.61154 4.61817 4.62105 4.64446 4.67273 4.67591 4.68379 4.69775 4.70277 4.71770 4.72539 4.73041 4.75262 4.75519 4.78189 4.78822 4.81714 4.82118 4.83485 4.86886 4.88685 4.90745 4.93160 4.95684 4.97327 4.99892 5.01895 5.02930 5.03319 5.06293 5.06825 5.07742 5.09915 5.10663 5.11389 5.14620 5.15035 5.16159 5.17474 5.18573 5.19834 5.21523 5.22106 5.23240 5.24880 5.27849 5.29102 5.30656 5.31337 5.33032 5.33883 5.34691 5.36577 5.37285 5.38924 5.39869 5.41042 5.41442 5.42600 5.43609 5.45544 5.47014 5.47657 5.48582 5.50204 5.51964 5.53732 5.56579 5.58279 5.58402 5.59481 5.60571 5.63133 5.65355 5.67033 5.68651 5.69695 5.71726 5.74565 5.75844 5.76678 5.77573 5.78672 5.80547 5.83146 5.89770 5.91568 5.92646 6.09948 6.42136 6.44914 6.50029 6.53462 6.56421 6.58131 6.64960 6.65459 6.66107 6.66544 6.66854 6.67544 6.71915 6.73481 6.76011 6.77837 6.82095 6.86514 6.88896 6.92384 6.94335 6.95039 6.96083 6.96784 6.98533 6.98896 6.99960 7.00687 7.02535 7.03935 7.08320 7.09880 7.11354 7.14225 7.18525 7.24571 7.34869 7.37299 7.43035 7.45502 7.46781 7.67339 8.03688 8.06216 14.33883 14.34461 14.34775 14.37097 14.38170 14.38900 14.39409 14.39876 14.40260 14.40585 14.42081 14.43069 14.43402 14.44458 14.45476 14.45781 14.47047 14.47398 14.48605 14.51787 14.56491 14.63708 14.65040 14.65451 14.66166 14.66911 14.67687 14.79223 14.88446 14.96792 15.02869 15.03454 15.04485 15.05275 15.06676 15.99991 19.34572 19.35478 19.36528 19.37041 19.37630 19.39694 19.41667 19.42922 19.45815 19.47425 19.52325 19.57802 19.60280 19.66203 19.69670 49.97474 49.99943 50.00370 50.01079 50.04506 50.05906 50.14426 67.00279 67.07524 67.09602 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 -0.819029 0.592864 0.557810 0.432412 -0.642785 0.237550 -0.924467 0.500455 0.387494 0.288676 -0.730378 0.329548 -0.631729 0.263614 0.352070 -0.707392 0.386551 0.331818 -0.630368 0.381433 0.230982 1.225985 -0.444798 -0.495441 -0.472873 -0.00000 -2.4086 3.2438 1.5182 4.3161 -58.9246 -76.5040 -62.9763 2.6810 -9.4801 10.1446 7.2104 -10.3690 3.1586 2.6810 -9.4801 10.1446 -47.0305 -2.3112 35.4357 7.7977 26.6655 -0.5465 -0.3260 12.3576 20.1815 9.3629 -1118.1604 -1016.1673 -509.8482 -1.4053 -55.0012 35.2244 55.0688 -57.4850 36.2426 -431.5465 -313.4509 -251.7834 58.1376 6.2994 -28.0891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF50 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0754817 RMSD=2.396e-09 Dipole=1.417083,-0.4930793,-0.7950954 Quadrupole=4.0570999,0.8799835,-4.9370834,-8.8916364,6.0089457,4.6264639 PG=C01 [X(B1F3H14O7)] 0 0.4436020849 2.0365978373 -0.3450382969 0 0.7301769845 1.8932069929 0.6580284484 0 1.0667416151 1.4945068962 -0.9676660336 0 1.7746543086 0.990383113 2.1433074077 0 3.0396410519 -0.1941567031 1.9821786339 0 3.9799083188 -0.0077448289 1.9112107172 0 -1.7126146982 0.6206494406 -0.5850438448 0 -0.4658353403 1.6010134017 -0.440135216 0 2.8062787142 -0.8011880718 1.2532669654 0 -2.5857058511 1.0270757109 -0.591735492 0 0.9751093469 1.556274033 2.0473085527 0 0.2157065554 0.9919978034 2.2715704003 0 1.9748457106 -1.6607598661 -0.1332136448 0 2.2103030297 -2.57478366 -0.3230357228 0 1.0003883916 -1.6487828139 -0.0170649854 0 1.7768506955 0.5454071763 -1.910712293 0 1.0547539212 0.2541749503 -2.5117343466 0 2.0390383934 -0.2565498864 -1.4237973426 0 -0.6084752557 -0.0957061284 -3.0694535395 0 -1.1452544198 0.0225629454 -2.2614533961 0 -0.8960130557 -0.9237393291 -3.4646432584 0 -1.6779331384 -0.4993567037 0.3976147278 0 -2.9104472658 -1.1080613514 0.4822408726 0 -0.6791884448 -1.4089127951 -0.0836952954 0 -1.2513327293 -0.0180627411 1.6609262463