Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF87 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1107,-1.0956,.7201;1.0283,-2.1523,.6646;-1.1225,-1.5757,1.1563;.5832,-.1108,1.5823;-.0256,-.4685,-.6272;-1.0565,.7668,-.6781;1.2716,.019,-1.2128;4.1296,-1.8923,-1.1875;-.4221,2.3351,1.8293;-3.7375,-.366,.3939;2.193,.2894,-1.5891;2.3821,1.1914,-1.2864;-1.7312,1.5143,-.6467;-1.4685,2.106,.1558;2.9084,-.3641,-1.1547;-2.6445,1.0771,-.4515;-1.0304,2.9072,1.3459;-.4826,3.6388,1.0369;3.7864,-1.2743,-.5295;3.2235,-1.8096,.0463;-3.9481,.4001,-.1537;-4.2952,.0266,-.9726;-.384,-1.0885,-1.278; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141324/Gau-4678.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141324/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF87 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4006 1.3934 1.3916 1.4924 1.6098 1.5044 0.9677 1.0074 1.0314 0.9658 0.965 0.965 0.97 1.0619 1.0311 1.0312 1.5 1.4107 1.4988 0.9648 0.9669 0.9646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.4084 109.6387 109.9432 110.5057 110.281 107.0356 114.1714 114.1317 111.8229 106.9348 103.4875 105.3781 107.7041 106.9244 108.2596 106.2247 106.5304 108.7569 105.3622 104.6027 108.4708 109.3957 104.9691 104.999 106.3493 104.6483 108.615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 13 11 13 5 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 18 1 1 1 9 18 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.0656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.8986 176.8138 176.1435 178.1089 183.8844 176.8241 179.3893 179.3173 180.277 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 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -179.7825 -56.3528 63.1459 59.4907 -177.0797 -57.581 -60.7624 62.6672 -177.8341 -87.557 28.1244 40.094 155.7755 150.3264 -93.9921 48.8434 -65.7725 -78.3351 167.0489 170.0084 55.3924 110.0413 -1.587 -134.8579 113.5137 -15.2984 95.7919 98.2934 -150.6163 31.7845 -80.0323 -81.8644 166.3188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 674.2386131215 23 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= 298 RedAO= T EigKep= 1.96D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 38 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00129 0.00274 0.00361 0.00431 0.00668 0.00802 0.00951 0.02082 0.02254 0.02436 0.02632 0.02824 0.02967 0.03217 0.03737 0.03919 0.04067 0.04352 0.05108 0.05343 0.05502 0.05799 0.06389 0.06636 0.07105 0.08687 0.09146 0.09258 0.09841 0.10339 0.10974 0.11170 0.11858 0.12501 0.14408 0.15319 0.15625 0.16113 0.16135 0.17149 0.21974 0.24834 0.25288 0.31298 0.34692 0.36472 0.38901 0.40101 0.40226 0.43208 0.44706 0.46907 0.50235 0.53601 0.53958 0.54305 0.54452 0.54543 0.54796 0.55073 0.57350 0.64956 -3.02477591e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.68639 2.64966 2.67669 2.79163 3.09806 2.85823 1.82943 1.90128 1.95255 1.82756 1.83868 1.82831 1.83543 1.97964 1.93859 1.93495 2.91121 2.77793 2.90902 1.82647 1.84095 1.82767 1.90740 1.89438 1.93077 1.92323 1.93661 1.87082 1.92013 1.95819 1.95045 1.85739 1.87634 1.89724 1.89343 1.83231 1.90012 1.83323 1.86598 1.88623 1.74602 1.84584 1.96437 1.95187 1.84741 1.78678 1.89536 1.83838 1.94678 2.99377 3.16509 2.98268 2.97941 3.11516 3.19776 3.01214 3.14698 3.09401 3.11705 3.12748 -1.09158 1.04454 1.00739 3.07152 -1.07554 -1.09329 0.97084 3.10697 -1.55548 0.44903 0.54398 2.54849 2.58702 -1.69166 0.70428 -1.25841 -1.39785 2.92265 2.82374 0.86106 2.03333 0.09009 -2.25469 2.08527 -0.10161 1.83015 1.84701 -2.50442 0.54532 -1.47348 -1.40977 2.85462 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 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 0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00016 -0.00001 -0.00001 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00004 0.00000 -0.00018 -0.00004 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00008 -0.00002 0.00004 -0.00047 0.00014 0.00022 -0.00002 -0.00005 0.00001 0.00002 -0.00000 -0.00003 -0.00006 0.00002 -0.00001 0.00007 -0.00001 -0.00001 -0.00012 0.00000 -0.00008 0.00001 -0.00027 0.00004 -0.00002 -0.00004 0.00003 -0.00008 0.00001 0.00000 -0.00001 0.00034 -0.00021 0.00009 0.00032 -0.00023 0.00006 0.00031 -0.00024 0.00005 0.00026 0.00018 -0.00001 -0.00009 0.00004 -0.00004 -0.00031 -0.00028 -0.00008 -0.00005 -0.00015 -0.00011 -0.00030 -0.00030 -0.00035 -0.00035 0.00019 0.00018 0.00020 0.00019 0.00020 0.00032 0.00021 0.00033 0.00003 -0.00000 -0.00002 -0.00000 -0.00022 0.00037 -0.00000 0.00003 -0.00009 -0.00000 -0.00001 0.00000 -0.00000 0.00008 -0.00004 0.00001 0.00014 -0.00025 -0.00004 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00004 0.00019 -0.00014 -0.00004 -0.00003 0.00003 -0.00002 0.00001 -0.00000 0.00009 -0.00000 -0.00001 0.00007 0.00001 0.00004 -0.00007 -0.00002 -0.00004 0.00003 0.00014 0.00003 0.00002 0.00008 -0.00001 -0.00005 -0.00002 -0.00005 0.00008 -0.00008 -0.00012 -0.00033 -0.00006 -0.00010 -0.00030 -0.00008 -0.00012 -0.00032 0.00018 0.00019 0.00021 0.00022 0.00034 0.00034 0.00032 0.00032 0.00035 0.00035 0.00045 0.00045 -0.00014 -0.00018 -0.00018 -0.00022 -0.00019 -0.00014 -0.00017 -0.00013 0.00016 0.00026 0.00014 0.00024 0.00004 -0.00001 0.00000 -0.00003 -0.00020 0.00053 -0.00001 0.00002 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 0.00000 0.00002 -0.00005 -0.00029 -0.00006 -0.00000 0.00001 -0.00000 -0.00002 -0.00004 -0.00000 -0.00000 0.00003 0.00003 0.00011 -0.00004 0.00003 -0.00051 0.00033 0.00007 -0.00005 -0.00008 0.00004 -0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00013 -0.00001 0.00003 -0.00019 -0.00002 -0.00012 0.00004 -0.00013 0.00008 0.00000 0.00004 0.00002 -0.00013 -0.00001 -0.00005 0.00007 0.00026 -0.00033 -0.00024 0.00026 -0.00033 -0.00024 0.00023 -0.00036 -0.00027 0.00044 0.00037 0.00020 0.00012 0.00038 0.00030 0.00001 0.00004 0.00027 0.00030 0.00030 0.00033 -0.00044 -0.00048 -0.00053 -0.00056 0.00000 0.00004 0.00003 0.00006 0.00036 0.00057 0.00035 0.00056 2.68644 2.64965 2.67670 2.79160 3.09786 2.85875 1.82942 1.90131 1.95240 1.82756 1.83867 1.82831 1.83543 1.97974 1.93859 1.93497 2.91116 2.77764 2.90897 1.82646 1.84096 1.82766 1.90739 1.89434 1.93077 1.92323 1.93663 1.87085 1.92023 1.95815 1.95048 1.85688 1.87667 1.89731 1.89338 1.83223 1.90016 1.83323 1.86599 1.88620 1.74604 1.84586 1.96435 1.95201 1.84740 1.78681 1.89517 1.83836 1.94666 2.99381 3.16495 2.98276 2.97942 3.11520 3.19778 3.01201 3.14697 3.09397 3.11712 3.12773 -1.09192 1.04430 1.00765 3.07119 -1.07578 -1.09306 0.97048 3.10670 -1.55503 0.44939 0.54418 2.54861 2.58740 -1.69136 0.70429 -1.25836 -1.39758 2.92295 2.82404 0.86139 2.03289 0.08962 -2.25521 2.08470 -0.10160 1.83018 1.84704 -2.50436 0.54567 -1.47291 -1.40942 2.85519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001628 0.000476 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.509139e-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 1 1 1 1 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4216 1.4021 1.4164 1.4773 1.6394 1.5125 0.9681 1.0061 1.0332 0.9671 0.973 0.9675 0.9713 1.0476 1.0259 1.0239 1.5405 1.47 1.5394 0.9665 0.9742 0.9672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.2862 108.5398 110.6251 110.1932 110.9593 107.1901 110.0151 112.196 111.7526 106.4207 107.5064 108.7037 108.4858 104.9836 108.8688 105.0364 106.9129 108.0733 100.0395 105.759 112.5502 111.834 105.849 102.375 108.596 105.3311 111.5424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 13 11 13 5 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 9 18 1 1 1 9 18 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 171.5305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.346 170.8948 170.7079 178.4854 183.2179 172.5827 180.3089 177.2738 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 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 179.1911 -62.543 59.8479 57.7192 175.985 -61.6241 -62.6407 55.6252 178.0161 -89.1223 25.7274 31.1678 146.0175 148.2251 -96.9252 40.3522 -72.1014 -80.0907 167.4558 161.7884 49.3348 116.5009 5.162 -129.184 119.477 -5.8216 104.8596 105.8259 -143.4929 31.2443 -84.4243 -80.7737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0212864165 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1107,-1.0956,.7201;1.0283,-2.1523,.6646;-1.1225,-1.5757,1.1563;.5832,-.1108,1.5823;-.0256,-.4685,-.6272;-1.0565,.7668,-.6781;1.2716,.019,-1.2128;4.1296,-1.8923,-1.1875;-.4221,2.3351,1.8293;-3.7375,-.366,.3939;2.193,.2895,-1.5891;2.3821,1.1914,-1.2864;-1.7312,1.5143,-.6467;-1.4685,2.106,.1558;2.9084,-.3641,-1.1547;-2.6445,1.0771,-.4514;-1.0304,2.9072,1.3459;-.4826,3.6388,1.0369;3.7864,-1.2743,-.5295;3.2235,-1.8096,.0463;-3.9481,.4001,-.1537;-4.2952,.0266,-.9726;-.384,-1.0885,-1.278; 0.000000 1.400596 0.000000 1.393378 2.280389 0.000000 1.391649 2.282218 2.288389 0.000000 1.492360 2.369533 2.368585 2.319635 0.000000 2.605001 3.830229 2.976037 2.927134 1.609806 0.000000 2.515166 2.880655 3.726574 2.881594 1.504387 2.503097 0.000000 4.519398 3.621560 5.760028 4.839738 4.427925 5.850331 3.438258 0.000000 3.644715 4.857670 4.029575 2.655841 3.748572 3.024710 4.181805 6.905762 0.000000 3.930362 5.096808 2.980485 4.488430 3.851207 3.101630 5.274569 8.168350 4.510931 0.000000 3.403963 3.521080 4.691357 3.579109 2.534140 3.408441 1.031397 2.944779 4.765410 6.287550 0.000000 3.796785 4.101152 5.089748 3.627861 2.997731 3.517697 1.616509 3.545824 4.345007 6.534382 0.969978 0.000000 3.474510 4.772637 3.628950 3.600759 2.615492 1.007371 3.401943 6.800434 2.918601 2.939986 4.217549 4.175198 0.000000 3.614227 4.962466 3.830855 3.340394 3.053373 1.630446 3.706352 7.009248 1.987014 3.363875 4.444257 4.212297 1.031082 0.000000 3.446267 3.168899 4.801706 3.600279 2.982813 4.150513 1.682013 1.956462 5.223199 6.823939 1.061931 1.647432 5.031106 5.193847 0.000000 3.699271 5.016411 3.455275 3.995663 3.046094 1.633827 4.127411 7.432892 3.424012 1.997916 5.031562 5.096753 1.031236 1.676421 5.779842 0.000000 4.209083 5.504656 4.487844 3.430379 4.037077 2.945856 4.493093 7.488561 0.964960 4.353007 5.084989 4.638716 2.530152 1.500047 5.698082 3.030697 0.000000 4.781966 5.996545 5.254967 3.936042 4.455102 3.393910 4.608851 7.537445 1.526884 5.200631 5.027213 4.426475 2.984487 2.024342 5.685501 3.667647 0.964781 0.000000 3.886396 3.131108 5.199027 4.009282 3.897435 5.257584 2.909220 0.965772 6.025167 7.634603 2.471236 2.936780 6.183326 6.285695 1.410719 6.847776 6.648547 6.694477 0.000000 3.263967 2.306246 4.491626 3.495294 3.578978 5.047957 2.956205 1.532998 5.800686 7.117687 2.853565 3.389745 6.006483 6.112225 1.905551 6.558604 6.483292 6.663461 0.966930 0.000000 4.413059 5.652393 3.688432 4.879312 4.045391 2.961558 5.339726 8.460113 4.484398 0.964959 6.307643 6.479232 2.529664 3.025607 6.971214 1.498767 4.128875 4.890491 7.922621 7.507065 0.000000 4.851461 5.980617 4.143190 5.508632 4.312090 3.335217 5.571991 8.643231 5.308570 1.527221 6.522734 6.785340 2.982186 3.686073 7.216467 2.024787 4.932751 5.623349 8.197618 7.806505 0.964614 0.000000 2.058438 2.626763 2.590138 3.173787 0.967663 2.062640 1.992897 4.585474 4.623605 3.816221 2.938771 3.584522 2.997969 3.665600 3.373355 3.237754 4.823696 5.264569 4.241092 3.910006 4.022830 4.078526 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4484,-1.0072,.4285;1.7074,-1.6187,.3769;-.5379,-1.986,.5309;.3926,-.1429,1.5179;.2329,-.1817,-.7959;-1.1875,.5748,-.8393;1.292,.861,-1.029;4.6476,.1587,-.7683;-1.5147,1.6493,1.9691;-3.3111,-1.6621,-.5122;2.0694,1.5241,-1.1689;1.8523,2.3388,-.6893;-2.1004,.9999,-.8154;-2.1861,1.4465,.11;2.9289,1.0922,-.719;-2.7841,.2303,-.8768;-2.2388,2.0574,1.479;-1.9912,2.9872,1.4085;4.0156,.4434,-.0958;3.6463,-.3753,.2624;-3.7413,-.9203,-.9548;-3.8166,-1.1964,-1.876;.2249,-.7231,-1.5979; 1.0930006 0.4931829 0.4342853 -24.64309 -24.64293 -24.64182 -19.19476 -19.17825 -19.16482 -19.15715 -19.15708 -19.14409 -6.85556 -1.20356 -1.15801 -1.15649 -1.09847 -1.08610 -1.05260 -1.04801 -1.04138 -1.02348 -0.59257 -0.58746 -0.58168 -0.57947 -0.57507 -0.56433 -0.55737 -0.55664 -0.53309 -0.50665 -0.50199 -0.45871 -0.44831 -0.43299 -0.42562 -0.41916 -0.41740 -0.41276 -0.40639 -0.39087 -0.38818 -0.37147 -0.36981 -0.36050 -0.35701 -0.34883 -0.34203 -0.01209 0.01017 0.01867 0.02797 0.05243 0.06259 0.08110 0.08504 0.10145 0.11558 0.11816 0.12557 0.12926 0.13781 0.14482 0.14840 0.15386 0.15686 0.16115 0.17040 0.17293 0.17746 0.19066 0.19564 0.20826 0.22244 0.22618 0.22969 0.23423 0.24181 0.24499 0.25186 0.25594 0.26259 0.27191 0.27619 0.28477 0.28843 0.29642 0.30226 0.30439 0.32058 0.32592 0.33275 0.34043 0.34615 0.35963 0.36318 0.37485 0.38732 0.39511 0.40310 0.44149 0.45651 0.46491 0.48347 0.49245 0.50000 0.50587 0.50953 0.51160 0.52315 0.53177 0.53719 0.55139 0.55917 0.57100 0.60792 0.61984 0.64131 0.65094 0.67187 0.68751 0.75649 0.88632 0.91002 0.91677 0.93206 0.94479 0.95016 0.96651 0.96883 0.98619 0.99755 1.00580 1.00980 1.01490 1.02634 1.04773 1.07180 1.08427 1.09773 1.14002 1.15441 1.18196 1.18848 1.21946 1.24097 1.25643 1.28006 1.28237 1.29621 1.31666 1.32964 1.34028 1.34568 1.36644 1.36990 1.38588 1.39829 1.40799 1.41651 1.43212 1.44159 1.45486 1.45947 1.47256 1.49310 1.50898 1.52484 1.54921 1.57964 1.59160 1.61595 1.61862 1.63473 1.64714 1.66642 1.68021 1.68882 1.69068 1.74353 1.79425 1.80077 1.87539 1.90128 1.93555 1.96345 1.96720 1.97567 1.98027 1.99562 2.01336 2.02387 2.03844 2.08398 2.09865 2.12347 2.18709 2.23643 2.27186 2.30623 2.32358 2.34859 2.35680 2.42977 2.53264 2.56225 2.58467 2.59805 2.60238 2.61914 2.63713 2.66289 2.75880 2.78132 2.80118 2.81878 2.83550 2.85656 3.09270 3.11344 3.12586 3.13593 3.14947 3.16746 3.18290 3.19002 3.19949 3.25813 3.27165 3.28054 3.28524 3.29202 3.29848 3.30539 3.45580 3.46740 3.49459 3.64754 3.66823 3.69454 3.77709 3.79833 3.80293 3.80448 3.83089 3.83705 3.83808 3.84389 3.86364 3.87344 3.87600 3.89246 3.89959 3.91646 3.93988 3.97690 3.98072 4.10881 4.25724 4.27129 4.39151 4.65406 4.65949 4.93925 4.94569 4.96053 5.05269 5.12135 5.18088 5.28287 5.33829 5.34316 5.38948 5.52980 5.58077 5.58394 5.58716 5.66255 5.72845 5.78056 5.80959 6.30977 6.31488 6.33998 6.38878 6.40782 6.44971 6.45659 6.59430 6.60051 14.57349 49.83751 49.84040 49.86872 49.88299 49.90938 49.97409 66.82805 66.83899 66.84864 1-A. 1.4908 6.8416 -7.2650 10.0901 -22.6303 -43.6004 -51.6187 8.0203 -1.3258 12.1555 16.6528 -4.3172 -12.3356 8.0203 -1.3258 12.1555 109.9660 69.6291 -15.9257 -20.5561 -25.3077 -71.3311 -16.6876 -6.3891 3.1367 -21.9036 -1405.9366 -483.6143 -343.6248 51.6635 -36.7838 14.0932 66.8951 43.9090 46.7938 -341.4902 -297.5781 -146.3140 32.0165 -8.9041 22.4906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1746,-.9562,.6241;1.0989,-2.0348,.6793;-1.0387,-1.3559,1.2022;.7184,.14,1.3376;-.0254,-.5131,-.7709;-1.1094,.7159,-.8194;1.2489,.0159,-1.3906;4.1416,-1.7593,-.6986;-.1259,1.8127,1.6129;-3.8555,-.3705,.3822;2.1825,.3036,-1.7271;2.2961,1.2512,-1.5472;-1.7478,1.4831,-.6933;-1.4112,1.9748,.1418;2.8606,-.2366,-1.139;-2.6623,1.0771,-.4758;-.7908,2.5039,1.4489;-.2926,3.3217,1.3183;3.6107,-1.1066,-.2217;2.9007,-1.6098,.2162;-4.0181,.4516,-.1012;-4.5185,.1917,-.8869;-.3688,-1.2264,-1.3282; 0.000000 1.421578 0.000000 1.402141 2.302949 0.000000 1.416446 2.303844 2.311588 0.000000 1.477269 2.383842 2.372800 2.329265 0.000000 2.554974 3.832589 2.895551 2.885299 1.639425 0.000000 2.481571 2.917641 3.719887 2.782061 1.512508 2.525337 0.000000 4.258150 3.351492 5.532726 4.412650 4.349950 5.806333 3.463858 0.000000 2.955466 4.144277 3.322995 1.893849 3.332028 2.843726 3.760291 6.026085 0.000000 4.079612 5.234928 3.094823 4.700460 4.002498 3.188390 5.417308 8.188464 4.493549 0.000000 3.338658 3.526019 4.659446 3.400331 2.540866 3.439470 1.033245 3.025124 4.331461 6.431273 0.000000 3.753440 4.145956 5.047535 3.470751 3.017479 3.523286 1.627068 3.631735 4.020918 6.648003 0.971268 0.000000 3.373584 4.729005 3.486506 3.465597 2.637762 1.006115 3.408676 6.722983 2.838613 3.005891 4.231705 4.139607 0.000000 3.367206 4.760961 3.515264 3.054795 2.990583 1.612508 3.641684 6.744181 1.960252 3.396082 4.381854 4.137736 1.025856 0.000000 3.292532 3.105354 4.683817 3.296025 2.922459 4.095051 1.650670 2.038069 4.548752 6.887527 1.047578 1.642830 4.938936 4.977840 0.000000 3.659419 5.016399 3.372083 3.949081 3.093355 1.630983 4.154497 7.374764 3.367091 2.062926 5.063160 5.075815 1.023932 1.659084 5.715511 0.000000 3.685638 4.976192 3.875573 2.806769 3.823048 2.905830 4.291062 6.864035 0.972985 4.335050 4.875312 4.480523 2.558622 1.540546 5.247813 3.040163 0.000000 4.358962 5.571084 4.738189 3.338572 4.375209 3.468078 4.543468 7.038988 1.546508 5.215702 4.950749 4.381770 3.089377 2.109377 5.351855 3.724577 0.966524 0.000000 3.541917 2.825366 4.868958 3.514371 3.724938 5.094858 2.864393 0.967102 5.084318 7.526721 2.508869 3.007408 5.970150 5.903152 1.470019 6.647040 5.932935 6.100645 0.000000 2.832958 1.908346 4.068885 3.013580 3.277113 4.749956 2.820220 1.548850 4.777506 6.871009 2.820137 3.414790 5.657055 5.607858 1.929720 6.216519 5.662947 5.977622 0.974190 0.000000 4.481751 5.742372 3.720568 4.959964 4.161815 3.007722 5.439953 8.474979 4.465433 0.967498 6.411892 6.526828 2.562950 3.029009 6.990441 1.539389 4.126697 4.912360 7.787231 7.226357 0.000000 5.062144 6.242201 4.343756 5.689979 4.549489 3.449850 5.791949 8.879103 5.307754 1.538265 6.754346 6.928016 3.063021 3.727344 7.395750 2.097258 4.969700 5.702468 8.259033 7.714079 0.967161 0.000000 2.044392 2.614850 2.620729 3.186697 0.968092 2.140038 2.040582 4.585145 4.236206 3.976878 3.001474 3.645333 3.105908 3.673650 3.382921 3.360474 4.669612 5.262638 4.132159 3.636176 4.199865 4.407471 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4176,-.9205,.3136;1.6413,-1.6436,.2886;-.6385,-1.8062,.5714;.4942,.0591,1.3338;.2088,-.2065,-.9626;-1.2156,.6043,-.9256;1.2825,.827,-1.2214;4.5272,-.1074,-.4489;-.8842,1.2631,1.8209;-3.5352,-1.5384,-.4847;2.0919,1.4616,-1.32;1.8638,2.3163,-.9191;-2.0833,1.0807,-.7456;-2.0092,1.412,.2225;2.8552,1.0164,-.7574;-2.8241,.3749,-.7839;-1.7246,1.7384,1.7009;-1.5203,2.6726,1.8415;3.7668,.2039,.0611;3.2301,-.5873,.2483;-3.9194,-.7068,-.7958;-4.2294,-.8884,-1.6937;.1774,-.8162,-1.7139; 1.1943466 0.5130434 0.4707676 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 1.89D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 5.86539400e-01 2.69169476e+00 -2.85826187e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.000129081 0.003326601 -0.007902309 0.007784707 -0.007753102 -0.000994967 -0.009117371 -0.002913126 0.002305502 0.002578963 0.008850071 0.005489127 -0.000506437 -0.000037052 -0.001769585 0.000217820 -0.000987091 0.000474515 -0.001095996 -0.001106160 0.000968630 0.001942866 -0.001308620 -0.001867536 0.001775518 -0.002904651 0.002510569 0.000366629 -0.002153638 0.002637314 0.000830963 0.001465625 -0.000472429 0.000187898 0.001144981 -0.000494149 -0.000006111 0.000678782 0.000240636 -0.001107914 -0.001440228 -0.002301431 -0.001371168 0.001646651 -0.000577642 0.002322771 0.001732369 -0.000410563 -0.001001154 0.000860307 0.000699446 0.000812076 0.003049216 -0.000680309 0.001620902 -0.000185361 0.000317616 -0.002994919 -0.001384827 0.003004390 -0.001267045 0.000793320 0.000708109 -0.001843686 -0.000407689 -0.002693016 -0.000000229 -0.000966381 0.000808082 0.009117371 0.002775639 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.020437171294 -784.020438513964 -0.000001342670 -784.020438518574 -0.000000004610 -784.020438526680 -0.000000008106 -784.020438526825 -0.000000000144 -784.020438526839 -0.000000000015 -784.020438527 6 7.814049573569e+02 -3.221050956031e+03 9.674079956319e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT14229S Wed Jun 28 12:43:39 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 B F F F O H H H H H O H O H H H O H O H O H H 1.002607 -0.444005 -0.443858 -0.457937 -0.867516 0.530999 0.553835 0.346334 0.337578 0.332173 -0.622290 0.366203 -0.766668 0.533862 0.558315 0.540879 -0.618678 0.337811 -0.617678 0.349002 -0.608748 0.333039 0.324740 1.00000 -24.65393 -24.65225 -24.64644 -19.20143 -19.18704 -19.15600 -19.15528 -19.15012 -19.14955 -6.86736 -1.20699 -1.16463 -1.16091 -1.10300 -1.09221 -1.04301 -1.04187 -1.03610 -1.02949 -0.59971 -0.58975 -0.58744 -0.58400 -0.57934 -0.56126 -0.55562 -0.55469 -0.53425 -0.51017 -0.50611 -0.45979 -0.44734 -0.43296 -0.42709 -0.42300 -0.41970 -0.41521 -0.40858 -0.39611 -0.39363 -0.37824 -0.37741 -0.35485 -0.35427 -0.34817 -0.34576 -0.01141 0.01162 0.02149 0.02797 0.05266 0.06575 0.08527 0.08978 0.10026 0.11601 0.12076 0.12334 0.13554 0.14429 0.14553 0.15164 0.15826 0.16318 0.16840 0.17288 0.17543 0.18140 0.18642 0.19949 0.20598 0.21907 0.22484 0.22976 0.23216 0.23946 0.24405 0.25581 0.25900 0.26577 0.27185 0.27390 0.28128 0.28259 0.28930 0.30228 0.31340 0.31522 0.32592 0.33010 0.34476 0.34663 0.35906 0.36091 0.37273 0.38283 0.39567 0.42300 0.44427 0.46141 0.48156 0.48925 0.49051 0.49705 0.50220 0.51247 0.51422 0.52914 0.53402 0.53846 0.55381 0.56464 0.57572 0.60961 0.62722 0.64480 0.65521 0.66541 0.68489 0.75317 0.89383 0.91364 0.93084 0.93919 0.94325 0.95917 0.96832 0.97437 0.98503 1.00353 1.00605 1.01998 1.02846 1.04771 1.05979 1.07170 1.07775 1.09223 1.14348 1.16862 1.17695 1.19939 1.20692 1.23188 1.25813 1.28158 1.28714 1.29852 1.31412 1.31948 1.32900 1.35443 1.35982 1.36667 1.38745 1.38952 1.39420 1.41169 1.41303 1.43912 1.44756 1.45694 1.48035 1.48477 1.49601 1.52597 1.56147 1.57539 1.58364 1.59148 1.61462 1.63469 1.63992 1.66304 1.67955 1.71914 1.72297 1.74717 1.79145 1.79508 1.86829 1.89650 1.92729 1.94375 1.97392 1.97988 1.99833 2.00585 2.04572 2.05132 2.07786 2.11444 2.17890 2.18803 2.20836 2.22268 2.26307 2.28589 2.30513 2.36462 2.38151 2.43352 2.52042 2.56669 2.57003 2.57993 2.62741 2.62889 2.67502 2.70369 2.73765 2.76489 2.79391 2.80839 2.83191 2.84306 3.08907 3.10532 3.11157 3.12256 3.14540 3.14738 3.16476 3.18282 3.19191 3.25694 3.26414 3.27330 3.28278 3.28858 3.31562 3.32109 3.45151 3.47731 3.49455 3.66108 3.67699 3.69521 3.77488 3.79473 3.79875 3.80827 3.82003 3.82678 3.83623 3.84502 3.86133 3.86804 3.87641 3.88607 3.89589 3.90534 3.91901 3.95918 3.96509 4.08881 4.22465 4.24214 4.36774 4.64334 4.65551 4.94454 4.94914 4.96672 5.05580 5.12513 5.16578 5.28634 5.34034 5.34566 5.37220 5.52387 5.58382 5.60243 5.61337 5.64939 5.69027 5.72967 5.73665 6.31242 6.32499 6.35409 6.39023 6.42549 6.45315 6.49240 6.61454 6.63536 14.54192 49.83385 49.83847 49.86928 49.88056 49.89851 49.97307 66.82268 66.83579 66.84941 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 B F F F O H H H H H O H O H H H O H O H O H H 0.981681 -0.425965 -0.423120 -0.470695 -0.831580 0.505728 0.528584 0.346570 0.342442 0.334588 -0.562116 0.365883 -0.704481 0.503422 0.531602 0.549304 -0.654169 0.341734 -0.648383 0.346598 -0.632293 0.339613 0.335054 1.00000 2.72857689e-01 2.30944432e+00 -3.22321868e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6935 5.8700 -8.1926 10.1023 -21.6010 -44.6457 -52.6340 9.2850 2.6840 9.9940 18.0259 -5.0188 -13.0071 9.2850 2.6840 9.9940 57.5216 58.3276 -17.7460 -9.6193 -31.4724 -78.4756 -18.1241 -3.3502 2.7395 -20.3585 -1179.8956 -427.8051 -376.7841 77.6835 68.4554 40.1964 56.6251 56.4225 38.1401 -306.6586 -301.4312 -124.8750 39.8609 -17.7121 14.4132 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0204385 4.095E-9 1.794E-5 16.482432,-3.6315883,-12.8508437,1.5719618,-0.7707226,4.7225296 C01 [X(B1F3H13O6)] 0.3979537 1.3137234 -3.7299982 0.000008308 0.000025215 0.000021213 0.000029095 0.000009073 0.000012454 0.000027259 0.000003623 0.000009586 0.000002966 0.000002527 -0.000008974 -0.000033451 -0.000009173 0.000005700 0.000007256 -0.000014144 -0.000000628 0.000004213 0.000012892 -0.000000779 0.000013849 0.000032519 0.000000792 -0.000008859 0.000018355 -0.000007137 0.000002426 -0.000033012 0.000017118 -0.000003601 0.000010223 -0.000021786 -0.000019844 0.000009713 -0.000014968 -0.000022063 -0.000001046 0.000004351 -0.000021974 -0.000023454 -0.000033510 0.000003427 0.000013843 -0.000000488 -0.000006326 -0.000027690 0.000006544 -0.000007138 0.000004418 -0.000007293 -0.000023502 0.000007103 -0.000023509 0.000010720 0.000038553 -0.000010263 0.000014851 0.000022763 0.000008179 0.000000879 -0.000029392 0.000007664 -0.000003600 -0.000053002 0.000020722 0.000025108 -0.000019905 0.000015013 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1746,-.9562,.6241;1.0989,-2.0348,.6793;-1.0387,-1.3559,1.2022;.7184,.14,1.3376;-.0254,-.5131,-.7709;-1.1094,.7159,-.8194;1.2489,.0159,-1.3906;4.1416,-1.7593,-.6986;-.1259,1.8127,1.6129;-3.8555,-.3705,.3822;2.1825,.3036,-1.7271;2.2961,1.2512,-1.5472;-1.7478,1.4831,-.6933;-1.4112,1.9748,.1418;2.8606,-.2366,-1.139;-2.6623,1.0771,-.4758;-.7908,2.5039,1.4489;-.2926,3.3217,1.3183;3.6107,-1.1066,-.2217;2.9007,-1.6098,.2162;-4.0181,.4516,-.1012;-4.5185,.1917,-.8869;-.3688,-1.2264,-1.3282; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF87 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1746,-.9562,.6241;1.0989,-2.0348,.6793;-1.0387,-1.3559,1.2022;.7184,.14,1.3376;-.0254,-.5131,-.7709;-1.1094,.7159,-.8194;1.2489,.0159,-1.3906;4.1416,-1.7593,-.6986;-.1259,1.8127,1.6129;-3.8555,-.3705,.3822;2.1825,.3036,-1.7271;2.2961,1.2512,-1.5472;-1.7478,1.4831,-.6933;-1.4112,1.9748,.1418;2.8606,-.2366,-1.139;-2.6623,1.0771,-.4758;-.7908,2.5039,1.4489;-.2926,3.3217,1.3183;3.6107,-1.1066,-.2217;2.9007,-1.6098,.2162;-4.0181,.4516,-.1012;-4.5185,.1917,-.8869;-.3688,-1.2264,-1.3282; Optimization basicity/ CONF87 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF87/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 1 1 1 1 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4216 1.4021 1.4164 1.4773 1.6394 1.5125 0.9681 1.0061 1.0332 0.9671 0.973 0.9675 0.9713 1.0476 1.0259 1.0239 1.5405 1.47 1.5394 0.9665 0.9742 0.9672 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.2862 108.5398 110.6251 110.1932 110.9593 107.1901 110.0151 112.196 111.7526 106.4207 107.5064 108.7037 108.4858 104.9836 108.8688 105.0364 106.9129 108.0733 100.0395 105.759 112.5502 111.834 105.849 102.375 108.596 105.3311 111.5424 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 13 11 13 5 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 18 1 1 1 9 18 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.5305 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.346 170.8948 170.7079 178.4854 183.2179 172.5827 180.3089 177.2738 178.5938 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 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 179.1911 -62.543 59.8479 57.7192 175.985 -61.6241 -62.6407 55.6252 178.0161 -89.1223 25.7274 31.1678 146.0175 148.2251 -96.9252 40.3522 -72.1014 -80.0907 167.4558 161.7884 49.3348 116.5009 5.162 -129.184 119.477 -5.8216 104.8596 105.8259 -143.4929 31.2443 -84.4243 -80.7737 163.5578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00043 0.00121 0.00168 0.00247 0.00387 0.00523 0.00685 0.00735 0.00935 0.01205 0.01277 0.01404 0.01625 0.01793 0.01899 0.02008 0.02269 0.02559 0.02688 0.02864 0.02918 0.03150 0.03227 0.03363 0.03569 0.03922 0.04024 0.04192 0.04509 0.04675 0.05013 0.05247 0.06588 0.07178 0.07490 0.07744 0.08040 0.08523 0.08757 0.09085 0.09465 0.15230 0.18218 0.19227 0.25100 0.27121 0.31717 0.32431 0.33569 0.35492 0.36685 0.37765 0.38896 0.48422 0.48537 0.50661 0.51565 0.51952 0.52063 0.52189 0.52257 0.56101 0.66109 Angle between quadratic step and forces= 73.50 degrees. 1 2 3 0.00409130 0.00000820 0.00000000 0.00000385 0.00000078 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.68639 2.64966 2.67669 2.79163 3.09806 2.85823 1.82943 1.90128 1.95255 1.82756 1.83868 1.82831 1.83543 1.97964 1.93859 1.93495 2.91121 2.77793 2.90902 1.82647 1.84095 1.82767 1.90740 1.89438 1.93077 1.92323 1.93661 1.87082 1.92013 1.95819 1.95045 1.85739 1.87634 1.89724 1.89343 1.83231 1.90012 1.83323 1.86598 1.88623 1.74602 1.84584 1.96437 1.95187 1.84741 1.78678 1.89536 1.83838 1.94678 2.99377 3.16509 2.98268 2.97941 3.11516 3.19776 3.01214 3.14698 3.09401 3.11705 3.12748 -1.09158 1.04454 1.00739 3.07152 -1.07554 -1.09329 0.97084 3.10697 -1.55548 0.44903 0.54398 2.54849 2.58702 -1.69166 0.70428 -1.25841 -1.39785 2.92265 2.82374 0.86106 2.03333 0.09009 -2.25469 2.08527 -0.10161 1.83015 1.84701 -2.50442 0.54532 -1.47348 -1.40977 2.85462 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00004 -0.00006 -0.00005 -0.00066 0.00080 -0.00003 0.00010 -0.00021 0.00001 -0.00004 0.00000 0.00001 0.00018 -0.00021 0.00001 0.00075 -0.00033 -0.00009 -0.00001 0.00004 -0.00001 -0.00000 -0.00005 -0.00013 0.00001 0.00007 0.00011 0.00090 -0.00029 0.00020 -0.00391 0.00213 0.00088 -0.00029 -0.00055 0.00004 -0.00001 -0.00010 0.00000 0.00012 0.00007 0.00021 -0.00012 -0.00011 0.00024 0.00012 -0.00003 0.00025 -0.00005 -0.00113 0.00002 -0.00023 0.00008 0.00031 -0.00028 0.00016 -0.00043 0.00014 0.00198 -0.00250 -0.00142 0.00203 -0.00245 -0.00137 0.00191 -0.00257 -0.00149 0.00341 0.00272 0.00164 0.00096 0.00262 0.00194 0.00110 0.00120 0.00310 0.00320 0.00313 0.00322 -0.00271 -0.00255 -0.00338 -0.00322 -0.00062 -0.00039 -0.00076 -0.00053 -0.00034 -0.00050 -0.00032 -0.00048 0.00014 -0.00004 -0.00006 -0.00005 -0.00066 0.00080 -0.00003 0.00010 -0.00021 0.00001 -0.00004 0.00000 0.00001 0.00018 -0.00021 0.00001 0.00075 -0.00033 -0.00009 -0.00001 0.00004 -0.00001 -0.00000 -0.00005 -0.00013 0.00001 0.00007 0.00011 0.00089 -0.00029 0.00020 -0.00390 0.00213 0.00088 -0.00028 -0.00055 0.00004 -0.00001 -0.00010 0.00000 0.00012 0.00007 0.00021 -0.00012 -0.00011 0.00024 0.00012 -0.00003 0.00025 -0.00005 -0.00113 0.00002 -0.00023 0.00008 0.00031 -0.00028 0.00016 -0.00043 0.00014 0.00198 -0.00250 -0.00142 0.00203 -0.00245 -0.00137 0.00191 -0.00257 -0.00149 0.00341 0.00272 0.00164 0.00096 0.00262 0.00194 0.00110 0.00120 0.00310 0.00320 0.00313 0.00323 -0.00271 -0.00255 -0.00338 -0.00322 -0.00062 -0.00039 -0.00076 -0.00053 -0.00034 -0.00050 -0.00032 -0.00048 2.68653 2.64962 2.67663 2.79159 3.09740 2.85902 1.82940 1.90139 1.95234 1.82756 1.83864 1.82831 1.83544 1.97981 1.93838 1.93496 2.91196 2.77760 2.90893 1.82645 1.84100 1.82766 1.90740 1.89432 1.93064 1.92324 1.93667 1.87093 1.92102 1.95790 1.95065 1.85349 1.87847 1.89812 1.89315 1.83176 1.90016 1.83322 1.86588 1.88624 1.74614 1.84591 1.96459 1.95175 1.84730 1.78702 1.89548 1.83834 1.94703 2.99372 3.16396 2.98270 2.97918 3.11523 3.19806 3.01185 3.14714 3.09358 3.11719 3.12946 -1.09408 1.04313 1.00942 3.06906 -1.07691 -1.09138 0.96827 3.10548 -1.55207 0.45175 0.54563 2.54945 2.58964 -1.68973 0.70538 -1.25721 -1.39474 2.92585 2.82687 0.86428 2.03062 0.08754 -2.25807 2.08204 -0.10223 1.82976 1.84625 -2.50495 0.54498 -1.47398 -1.41008 2.85414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.014245 0.004094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.373880e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 688.2283938982 23 23 23 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) -0.0225280688 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.421578 0.000000 1.402141 2.302949 0.000000 1.416446 2.303844 2.311588 0.000000 1.477269 2.383842 2.372800 2.329265 0.000000 2.554974 3.832589 2.895551 2.885299 1.639425 0.000000 2.481571 2.917641 3.719887 2.782061 1.512508 2.525337 0.000000 4.258150 3.351492 5.532726 4.412650 4.349950 5.806333 3.463858 0.000000 2.955466 4.144277 3.322995 1.893849 3.332028 2.843726 3.760291 6.026085 0.000000 4.079612 5.234928 3.094823 4.700460 4.002498 3.188390 5.417308 8.188464 4.493549 0.000000 3.338658 3.526019 4.659446 3.400331 2.540866 3.439470 1.033245 3.025124 4.331461 6.431273 0.000000 3.753440 4.145956 5.047535 3.470751 3.017479 3.523286 1.627068 3.631735 4.020918 6.648003 0.971268 0.000000 3.373584 4.729005 3.486506 3.465597 2.637762 1.006115 3.408676 6.722983 2.838613 3.005891 4.231705 4.139607 0.000000 3.367206 4.760961 3.515264 3.054795 2.990583 1.612508 3.641684 6.744181 1.960252 3.396082 4.381854 4.137736 1.025856 0.000000 3.292532 3.105354 4.683817 3.296025 2.922459 4.095051 1.650670 2.038069 4.548752 6.887527 1.047578 1.642830 4.938936 4.977840 0.000000 3.659419 5.016399 3.372083 3.949081 3.093355 1.630983 4.154497 7.374764 3.367091 2.062926 5.063160 5.075815 1.023932 1.659084 5.715511 0.000000 3.685638 4.976192 3.875573 2.806769 3.823048 2.905830 4.291062 6.864035 0.972985 4.335050 4.875312 4.480523 2.558622 1.540546 5.247813 3.040163 0.000000 4.358962 5.571084 4.738189 3.338572 4.375209 3.468078 4.543468 7.038988 1.546508 5.215702 4.950749 4.381770 3.089377 2.109377 5.351855 3.724577 0.966524 0.000000 3.541917 2.825366 4.868958 3.514371 3.724938 5.094858 2.864393 0.967102 5.084318 7.526721 2.508869 3.007408 5.970150 5.903152 1.470019 6.647040 5.932935 6.100645 0.000000 2.832958 1.908346 4.068885 3.013580 3.277113 4.749956 2.820220 1.548850 4.777506 6.871009 2.820137 3.414790 5.657055 5.607858 1.929720 6.216519 5.662947 5.977622 0.974190 0.000000 4.481751 5.742372 3.720568 4.959964 4.161815 3.007722 5.439953 8.474979 4.465433 0.967498 6.411892 6.526828 2.562950 3.029009 6.990441 1.539389 4.126697 4.912360 7.787231 7.226357 0.000000 5.062144 6.242201 4.343756 5.689979 4.549489 3.449850 5.791949 8.879103 5.307754 1.538265 6.754346 6.928016 3.063021 3.727344 7.395750 2.097258 4.969700 5.702468 8.259033 7.714079 0.967161 0.000000 2.044392 2.614850 2.620729 3.186697 0.968092 2.140038 2.040582 4.585145 4.236206 3.976878 3.001474 3.645333 3.105908 3.673650 3.382921 3.360474 4.669612 5.262638 4.132159 3.636176 4.199865 4.407471 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4176,-.9205,.3136;1.6413,-1.6436,.2886;-.6385,-1.8062,.5714;.4942,.0591,1.3338;.2088,-.2065,-.9626;-1.2156,.6043,-.9256;1.2825,.827,-1.2214;4.5272,-.1074,-.4489;-.8842,1.2631,1.8209;-3.5352,-1.5384,-.4847;2.0919,1.4616,-1.32;1.8638,2.3163,-.9191;-2.0833,1.0807,-.7456;-2.0092,1.412,.2225;2.8552,1.0164,-.7574;-2.8241,.3749,-.7839;-1.7246,1.7384,1.7009;-1.5203,2.6726,1.8415;3.7668,.2039,.0611;3.2301,-.5873,.2483;-3.9194,-.7068,-.7958;-4.2294,-.8884,-1.6937;.1774,-.8162,-1.7139; 1.1943466 0.5130434 0.4707676 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= 298 RedAO= T EigKep= 1.89D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020438526855 -784.020438527 1 7.814049584381e+02 -3.221050972947e+03 9.674080114661e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.92D+01 9.78D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.47D+00 1.37D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.55D-02 2.27D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 7.32D-05 7.73D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.27D-07 4.97D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.48D-10 1.12D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.49D-13 3.90D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 2.04D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 399 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.505 0.963 78.982 1.714 1.190 74.822 77.682 0.490 76.487 1.535 1.565 71.373 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3603.200S Wed Jun 28 12:51:11 2023 -24.65393 -24.65225 -24.64644 -19.20143 -19.18704 -19.15600 -19.15528 -19.15012 -19.14955 -6.86736 -1.20699 -1.16463 -1.16091 -1.10300 -1.09221 -1.04301 -1.04187 -1.03610 -1.02949 -0.59971 -0.58975 -0.58744 -0.58400 -0.57934 -0.56126 -0.55562 -0.55469 -0.53425 -0.51017 -0.50611 -0.45979 -0.44734 -0.43296 -0.42709 -0.42300 -0.41970 -0.41521 -0.40858 -0.39611 -0.39363 -0.37824 -0.37741 -0.35485 -0.35427 -0.34817 -0.34576 -0.01141 0.01162 0.02149 0.02797 0.05266 0.06575 0.08527 0.08978 0.10026 0.11601 0.12076 0.12334 0.13554 0.14429 0.14553 0.15164 0.15826 0.16318 0.16840 0.17288 0.17543 0.18140 0.18642 0.19949 0.20598 0.21907 0.22484 0.22976 0.23216 0.23946 0.24405 0.25581 0.25900 0.26577 0.27185 0.27390 0.28128 0.28259 0.28930 0.30228 0.31340 0.31522 0.32592 0.33010 0.34476 0.34663 0.35906 0.36091 0.37273 0.38283 0.39567 0.42300 0.44427 0.46141 0.48156 0.48925 0.49051 0.49705 0.50220 0.51247 0.51422 0.52914 0.53402 0.53846 0.55381 0.56464 0.57572 0.60961 0.62722 0.64480 0.65521 0.66541 0.68489 0.75317 0.89383 0.91364 0.93084 0.93919 0.94325 0.95917 0.96832 0.97437 0.98503 1.00353 1.00605 1.01998 1.02846 1.04771 1.05979 1.07170 1.07775 1.09223 1.14348 1.16862 1.17695 1.19939 1.20692 1.23188 1.25813 1.28158 1.28714 1.29852 1.31412 1.31948 1.32900 1.35443 1.35982 1.36667 1.38745 1.38952 1.39420 1.41169 1.41303 1.43912 1.44756 1.45694 1.48035 1.48477 1.49601 1.52597 1.56147 1.57539 1.58364 1.59148 1.61462 1.63469 1.63992 1.66304 1.67955 1.71914 1.72297 1.74717 1.79145 1.79508 1.86829 1.89650 1.92729 1.94375 1.97392 1.97988 1.99833 2.00585 2.04572 2.05132 2.07786 2.11444 2.17890 2.18803 2.20836 2.22268 2.26307 2.28589 2.30513 2.36462 2.38151 2.43352 2.52042 2.56669 2.57003 2.57993 2.62741 2.62889 2.67502 2.70369 2.73765 2.76489 2.79391 2.80839 2.83191 2.84306 3.08907 3.10532 3.11157 3.12256 3.14540 3.14738 3.16476 3.18282 3.19191 3.25694 3.26414 3.27330 3.28278 3.28858 3.31562 3.32109 3.45151 3.47731 3.49455 3.66108 3.67699 3.69521 3.77488 3.79473 3.79875 3.80827 3.82003 3.82678 3.83623 3.84502 3.86133 3.86804 3.87641 3.88607 3.89589 3.90534 3.91901 3.95918 3.96509 4.08881 4.22465 4.24214 4.36774 4.64334 4.65551 4.94454 4.94914 4.96672 5.05580 5.12513 5.16578 5.28634 5.34034 5.34566 5.37220 5.52387 5.58382 5.60243 5.61337 5.64939 5.69027 5.72967 5.73665 6.31242 6.32499 6.35409 6.39023 6.42549 6.45315 6.49240 6.61454 6.63536 14.54192 49.83385 49.83847 49.86928 49.88056 49.89851 49.97307 66.82268 66.83579 66.84941 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 B F F F O H H H H H O H O H H H O H O H O H H 0.981681 -0.425966 -0.423120 -0.470695 -0.831580 0.505728 0.528584 0.346570 0.342441 0.334588 -0.562117 0.365883 -0.704481 0.503422 0.531602 0.549304 -0.654168 0.341734 -0.648383 0.346598 -0.632293 0.339613 0.335054 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.981681 -0.425966 -0.423120 -0.470695 -0.496526 0.863953 0.853973 0.030007 0.044785 0.041908 1.00000 2.72857567e-01 2.30944419e+00 -3.22321858e+00 8.25048890e+01 9.62852843e-01 7.89824245e+01 1.71365193e+00 1.18954390e+00 7.48224059e+01 -25.3459 -16.0022 -0.0013 -0.0007 0.0010 15.3448 24.8345 32.8074 50.3949 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0204385 7.257E-10 1.794E-5 0.1723682 0.1907935 -783.829645 -783.8287009 -783.896155 16.4824323,-3.6315886,-12.8508437,1.5719621,-0.7707231,4.7225303 C01 [X(B1F3H13O6)] 0.3979536 1.3137234 -3.7299981 2.2764704 0.01749 -0.0075151 -0.0926012 2.2815928 -0.0453898 -0.0356202 -0.0924905 2.3785837 -1.0677958 0.3476786 0.0100324 0.3722469 -1.0182612 0.0576915 -0.0110143 0.0604037 -0.628688 -1.1215575 -0.2001293 0.2795089 -0.1704757 -0.6601553 0.1112441 0.2881397 0.1190494 -0.7732897 -0.6908546 -0.1495422 -0.1216349 -0.1068844 -1.143465 -0.3028226 -0.1039014 -0.3052089 -0.7953794 -1.3545834 0.1158305 0.0891752 0.1021075 -1.0244334 0.2319464 0.0995553 0.2534589 -1.4013036 0.8294129 -0.514895 -0.0585971 -0.5541211 0.9405659 0.0276493 -0.0794753 0.0506253 0.4065256 1.4149606 0.3854101 -0.4199517 0.4338604 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-0.000021804 -0.000019842 0.000009727 -0.000014963 -0.000022074 -0.000001035 0.000004325 -0.000021963 -0.000023440 -0.000033481 0.000003436 0.000013834 -0.000000478 -0.000006340 -0.000027697 0.000006548 -0.000007125 0.000004414 -0.000007304 -0.000023508 0.000007092 -0.000023506 0.000010720 0.000038556 -0.000010266 0.000014848 0.000022761 0.000008179 0.000000883 -0.000029377 0.000007670 -0.000003603 -0.000053006 0.000020709 0.000025113 -0.000019898 0.000015018 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1746,-.9562,.6241;1.0989,-2.0348,.6793;-1.0387,-1.3559,1.2022;.7184,.14,1.3376;-.0254,-.5131,-.7709;-1.1094,.7159,-.8194;1.2489,.0159,-1.3906;4.1416,-1.7593,-.6986;-.1259,1.8127,1.6129;-3.8555,-.3705,.3822;2.1825,.3036,-1.7271;2.2961,1.2512,-1.5472;-1.7478,1.4831,-.6933;-1.4112,1.9748,.1418;2.8606,-.2366,-1.139;-2.6623,1.0771,-.4758;-.7908,2.5039,1.4489;-.2926,3.3217,1.3183;3.6107,-1.1066,-.2217;2.9007,-1.6098,.2162;-4.0181,.4516,-.1012;-4.5185,.1917,-.8869;-.3688,-1.2264,-1.3282; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1746,-.9562,.6241;1.0989,-2.0348,.6793;-1.0387,-1.3559,1.2022;.7184,.14,1.3376;-.0254,-.5131,-.7709;-1.1094,.7159,-.8194;1.2489,.0159,-1.3906;4.1416,-1.7593,-.6986;-.1259,1.8127,1.6129;-3.8555,-.3705,.3822;2.1825,.3036,-1.7271;2.2961,1.2512,-1.5472;-1.7478,1.4831,-.6933;-1.4112,1.9748,.1418;2.8606,-.2366,-1.139;-2.6623,1.0771,-.4758;-.7908,2.5039,1.4489;-.2926,3.3217,1.3183;3.6107,-1.1066,-.2217;2.9007,-1.6098,.2162;-4.0181,.4516,-.1012;-4.5185,.1917,-.8869;-.3688,-1.2264,-1.3282; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF87 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 688.2283938982 23 23 23 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) -0.0225280688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.421578 0.000000 1.402141 2.302949 0.000000 1.416446 2.303844 2.311588 0.000000 1.477269 2.383842 2.372800 2.329265 0.000000 2.554974 3.832589 2.895551 2.885299 1.639425 0.000000 2.481571 2.917641 3.719887 2.782061 1.512508 2.525337 0.000000 4.258150 3.351492 5.532726 4.412650 4.349950 5.806333 3.463858 0.000000 2.955466 4.144277 3.322995 1.893849 3.332028 2.843726 3.760291 6.026085 0.000000 4.079612 5.234928 3.094823 4.700460 4.002498 3.188390 5.417308 8.188464 4.493549 0.000000 3.338658 3.526019 4.659446 3.400331 2.540866 3.439470 1.033245 3.025124 4.331461 6.431273 0.000000 3.753440 4.145956 5.047535 3.470751 3.017479 3.523286 1.627068 3.631735 4.020918 6.648003 0.971268 0.000000 3.373584 4.729005 3.486506 3.465597 2.637762 1.006115 3.408676 6.722983 2.838613 3.005891 4.231705 4.139607 0.000000 3.367206 4.760961 3.515264 3.054795 2.990583 1.612508 3.641684 6.744181 1.960252 3.396082 4.381854 4.137736 1.025856 0.000000 3.292532 3.105354 4.683817 3.296025 2.922459 4.095051 1.650670 2.038069 4.548752 6.887527 1.047578 1.642830 4.938936 4.977840 0.000000 3.659419 5.016399 3.372083 3.949081 3.093355 1.630983 4.154497 7.374764 3.367091 2.062926 5.063160 5.075815 1.023932 1.659084 5.715511 0.000000 3.685638 4.976192 3.875573 2.806769 3.823048 2.905830 4.291062 6.864035 0.972985 4.335050 4.875312 4.480523 2.558622 1.540546 5.247813 3.040163 0.000000 4.358962 5.571084 4.738189 3.338572 4.375209 3.468078 4.543468 7.038988 1.546508 5.215702 4.950749 4.381770 3.089377 2.109377 5.351855 3.724577 0.966524 0.000000 3.541917 2.825366 4.868958 3.514371 3.724938 5.094858 2.864393 0.967102 5.084318 7.526721 2.508869 3.007408 5.970150 5.903152 1.470019 6.647040 5.932935 6.100645 0.000000 2.832958 1.908346 4.068885 3.013580 3.277113 4.749956 2.820220 1.548850 4.777506 6.871009 2.820137 3.414790 5.657055 5.607858 1.929720 6.216519 5.662947 5.977622 0.974190 0.000000 4.481751 5.742372 3.720568 4.959964 4.161815 3.007722 5.439953 8.474979 4.465433 0.967498 6.411892 6.526828 2.562950 3.029009 6.990441 1.539389 4.126697 4.912360 7.787231 7.226357 0.000000 5.062144 6.242201 4.343756 5.689979 4.549489 3.449850 5.791949 8.879103 5.307754 1.538265 6.754346 6.928016 3.063021 3.727344 7.395750 2.097258 4.969700 5.702468 8.259033 7.714079 0.967161 0.000000 2.044392 2.614850 2.620729 3.186697 0.968092 2.140038 2.040582 4.585145 4.236206 3.976878 3.001474 3.645333 3.105908 3.673650 3.382921 3.360474 4.669612 5.262638 4.132159 3.636176 4.199865 4.407471 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4176,-.9205,.3136;1.6413,-1.6436,.2886;-.6385,-1.8062,.5714;.4942,.0591,1.3338;.2088,-.2065,-.9626;-1.2156,.6043,-.9256;1.2825,.827,-1.2214;4.5272,-.1074,-.4489;-.8842,1.2631,1.8209;-3.5352,-1.5384,-.4847;2.0919,1.4616,-1.32;1.8638,2.3163,-.9191;-2.0833,1.0807,-.7456;-2.0092,1.412,.2225;2.8552,1.0164,-.7574;-2.8241,.3749,-.7839;-1.7246,1.7384,1.7009;-1.5203,2.6726,1.8415;3.7668,.2039,.0611;3.2301,-.5873,.2483;-3.9194,-.7068,-.7958;-4.2294,-.8884,-1.6937;.1774,-.8162,-1.7139; 1.1943466 0.5130434 0.4707676 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= 298 RedAO= T EigKep= 1.89D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020438526822 -784.020438527 1 7.814049568784e+02 -3.221050972035e+03 9.674080121144e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT61.100S Wed Jun 28 12:51:19 2023 -24.65393 -24.65225 -24.64644 -19.20143 -19.18703 -19.15600 -19.15528 -19.15012 -19.14955 -6.86736 -1.20699 -1.16463 -1.16091 -1.10300 -1.09221 -1.04301 -1.04187 -1.03610 -1.02949 -0.59971 -0.58975 -0.58744 -0.58400 -0.57934 -0.56126 -0.55562 -0.55469 -0.53425 -0.51017 -0.50611 -0.45979 -0.44734 -0.43296 -0.42709 -0.42300 -0.41970 -0.41521 -0.40858 -0.39611 -0.39363 -0.37824 -0.37741 -0.35485 -0.35427 -0.34817 -0.34576 -0.01141 0.01162 0.02149 0.02797 0.05266 0.06575 0.08527 0.08978 0.10026 0.11601 0.12076 0.12334 0.13554 0.14429 0.14553 0.15164 0.15826 0.16318 0.16840 0.17288 0.17543 0.18140 0.18642 0.19949 0.20598 0.21907 0.22484 0.22976 0.23216 0.23946 0.24405 0.25581 0.25900 0.26577 0.27185 0.27390 0.28128 0.28259 0.28930 0.30228 0.31340 0.31522 0.32592 0.33010 0.34476 0.34663 0.35906 0.36091 0.37273 0.38283 0.39567 0.42300 0.44427 0.46141 0.48156 0.48925 0.49051 0.49705 0.50220 0.51247 0.51422 0.52914 0.53402 0.53846 0.55381 0.56464 0.57572 0.60961 0.62722 0.64480 0.65521 0.66541 0.68489 0.75317 0.89383 0.91364 0.93084 0.93919 0.94325 0.95917 0.96832 0.97437 0.98503 1.00353 1.00605 1.01998 1.02846 1.04771 1.05979 1.07170 1.07775 1.09223 1.14348 1.16862 1.17695 1.19939 1.20692 1.23188 1.25813 1.28158 1.28714 1.29852 1.31412 1.31948 1.32900 1.35443 1.35982 1.36667 1.38745 1.38952 1.39420 1.41169 1.41303 1.43912 1.44756 1.45694 1.48035 1.48477 1.49601 1.52597 1.56147 1.57539 1.58364 1.59148 1.61462 1.63469 1.63992 1.66304 1.67955 1.71914 1.72297 1.74717 1.79145 1.79508 1.86829 1.89650 1.92729 1.94375 1.97392 1.97988 1.99833 2.00585 2.04572 2.05132 2.07786 2.11444 2.17890 2.18803 2.20836 2.22268 2.26307 2.28589 2.30513 2.36462 2.38151 2.43352 2.52042 2.56669 2.57003 2.57993 2.62741 2.62889 2.67502 2.70369 2.73765 2.76489 2.79391 2.80839 2.83191 2.84306 3.08907 3.10532 3.11157 3.12256 3.14540 3.14738 3.16476 3.18282 3.19191 3.25694 3.26414 3.27330 3.28278 3.28858 3.31562 3.32109 3.45151 3.47731 3.49455 3.66108 3.67699 3.69521 3.77488 3.79473 3.79875 3.80827 3.82003 3.82678 3.83623 3.84502 3.86133 3.86804 3.87641 3.88607 3.89589 3.90534 3.91901 3.95918 3.96509 4.08881 4.22465 4.24214 4.36774 4.64334 4.65551 4.94454 4.94914 4.96672 5.05580 5.12513 5.16578 5.28634 5.34034 5.34566 5.37220 5.52387 5.58382 5.60243 5.61337 5.64939 5.69027 5.72967 5.73665 6.31242 6.32499 6.35409 6.39023 6.42549 6.45315 6.49240 6.61454 6.63536 14.54192 49.83385 49.83847 49.86928 49.88056 49.89851 49.97307 66.82268 66.83579 66.84941 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 B F F F O H H H H H O H O H H H O H O H O H H 0.981681 -0.425965 -0.423120 -0.470695 -0.831580 0.505728 0.528584 0.346570 0.342442 0.334588 -0.562116 0.365883 -0.704481 0.503422 0.531602 0.549304 -0.654169 0.341734 -0.648383 0.346598 -0.632293 0.339613 0.335054 1.00000 0.6935 5.8700 -8.1926 10.1023 -21.6010 -44.6457 -52.6340 9.2850 2.6840 9.9940 18.0259 -5.0188 -13.0071 9.2850 2.6840 9.9940 57.5216 58.3276 -17.7460 -9.6193 -31.4724 -78.4756 -18.1241 -3.3502 2.7395 -20.3585 -1179.8956 -427.8051 -376.7841 77.6835 68.4553 40.1964 56.6251 56.4225 38.1401 -306.6586 -301.4312 -124.8750 39.8609 -17.7121 14.4132 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF87 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0204385 RMSD=8.672e-10 Dipole=0.3979538,1.3137234,-3.7299983 Quadrupole=16.4824317,-3.6315882,-12.8508435,1.5719614,-0.7707228,4.7225296 PG=C01 [X(B1F3H13O6)] 0 0.1745590773 -0.9561560101 0.6240965921 0 1.0988882547 -2.034788483 0.6793300814 0 -1.0387065206 -1.3559042995 1.2021867667 0 0.7183968193 0.1399905281 1.3375543194 0 -0.0254091546 -0.513132351 -0.7709185994 0 -1.1093505889 0.7158627343 -0.8194480048 0 1.2488510956 0.0159026559 -1.3906473378 0 4.1415812575 -1.7593351211 -0.698582077 0 -0.1258524131 1.8127388299 1.6129107291 0 -3.8555494064 -0.370537997 0.3822005726 0 2.1824827557 0.3035544315 -1.727074845 0 2.2961207805 1.2512389987 -1.5472382863 0 -1.7477967853 1.4831490923 -0.6932531902 0 -1.4112189437 1.9748481538 0.1418087583 0 2.8605630136 -0.2365782483 -1.1389560994 0 -2.6622642172 1.0770702599 -0.4757997838 0 -0.7908064585 2.5038549349 1.4489131228 0 -0.2926323516 3.3217368379 1.3182983484 0 3.6107090345 -1.106594381 -0.2217270679 0 2.9007452586 -1.609770828 0.2162359019 0 -4.0180738181 0.4516418976 -0.1011824376 0 -4.5184752607 0.191668453 -0.8869379567 0 -0.3687627231 -1.2264321905 -1.3281557117 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1746,-.9562,.6241;1.0989,-2.0348,.6793;-1.0387,-1.3559,1.2022;.7184,.14,1.3376;-.0254,-.5131,-.7709;-1.1094,.7159,-.8194;1.2489,.0159,-1.3906;4.1416,-1.7593,-.6986;-.1259,1.8127,1.6129;-3.8555,-.3705,.3822;2.1825,.3036,-1.7271;2.2961,1.2512,-1.5472;-1.7478,1.4831,-.6933;-1.4112,1.9748,.1418;2.8606,-.2366,-1.139;-2.6623,1.0771,-.4758;-.7908,2.5039,1.4489;-.2926,3.3217,1.3183;3.6107,-1.1066,-.2217;2.9007,-1.6098,.2162;-4.0181,.4516,-.1012;-4.5185,.1917,-.8869;-.3688,-1.2264,-1.3282; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF87 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 688.2283938982 23 23 23 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) -0.0225280688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.421578 0.000000 1.402141 2.302949 0.000000 1.416446 2.303844 2.311588 0.000000 1.477269 2.383842 2.372800 2.329265 0.000000 2.554974 3.832589 2.895551 2.885299 1.639425 0.000000 2.481571 2.917641 3.719887 2.782061 1.512508 2.525337 0.000000 4.258150 3.351492 5.532726 4.412650 4.349950 5.806333 3.463858 0.000000 2.955466 4.144277 3.322995 1.893849 3.332028 2.843726 3.760291 6.026085 0.000000 4.079612 5.234928 3.094823 4.700460 4.002498 3.188390 5.417308 8.188464 4.493549 0.000000 3.338658 3.526019 4.659446 3.400331 2.540866 3.439470 1.033245 3.025124 4.331461 6.431273 0.000000 3.753440 4.145956 5.047535 3.470751 3.017479 3.523286 1.627068 3.631735 4.020918 6.648003 0.971268 0.000000 3.373584 4.729005 3.486506 3.465597 2.637762 1.006115 3.408676 6.722983 2.838613 3.005891 4.231705 4.139607 0.000000 3.367206 4.760961 3.515264 3.054795 2.990583 1.612508 3.641684 6.744181 1.960252 3.396082 4.381854 4.137736 1.025856 0.000000 3.292532 3.105354 4.683817 3.296025 2.922459 4.095051 1.650670 2.038069 4.548752 6.887527 1.047578 1.642830 4.938936 4.977840 0.000000 3.659419 5.016399 3.372083 3.949081 3.093355 1.630983 4.154497 7.374764 3.367091 2.062926 5.063160 5.075815 1.023932 1.659084 5.715511 0.000000 3.685638 4.976192 3.875573 2.806769 3.823048 2.905830 4.291062 6.864035 0.972985 4.335050 4.875312 4.480523 2.558622 1.540546 5.247813 3.040163 0.000000 4.358962 5.571084 4.738189 3.338572 4.375209 3.468078 4.543468 7.038988 1.546508 5.215702 4.950749 4.381770 3.089377 2.109377 5.351855 3.724577 0.966524 0.000000 3.541917 2.825366 4.868958 3.514371 3.724938 5.094858 2.864393 0.967102 5.084318 7.526721 2.508869 3.007408 5.970150 5.903152 1.470019 6.647040 5.932935 6.100645 0.000000 2.832958 1.908346 4.068885 3.013580 3.277113 4.749956 2.820220 1.548850 4.777506 6.871009 2.820137 3.414790 5.657055 5.607858 1.929720 6.216519 5.662947 5.977622 0.974190 0.000000 4.481751 5.742372 3.720568 4.959964 4.161815 3.007722 5.439953 8.474979 4.465433 0.967498 6.411892 6.526828 2.562950 3.029009 6.990441 1.539389 4.126697 4.912360 7.787231 7.226357 0.000000 5.062144 6.242201 4.343756 5.689979 4.549489 3.449850 5.791949 8.879103 5.307754 1.538265 6.754346 6.928016 3.063021 3.727344 7.395750 2.097258 4.969700 5.702468 8.259033 7.714079 0.967161 0.000000 2.044392 2.614850 2.620729 3.186697 0.968092 2.140038 2.040582 4.585145 4.236206 3.976878 3.001474 3.645333 3.105908 3.673650 3.382921 3.360474 4.669612 5.262638 4.132159 3.636176 4.199865 4.407471 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4176,-.9205,.3136;1.6413,-1.6436,.2886;-.6385,-1.8062,.5714;.4942,.0591,1.3338;.2088,-.2065,-.9626;-1.2156,.6043,-.9256;1.2825,.827,-1.2214;4.5272,-.1074,-.4489;-.8842,1.2631,1.8209;-3.5352,-1.5384,-.4847;2.0919,1.4616,-1.32;1.8638,2.3163,-.9191;-2.0833,1.0807,-.7456;-2.0092,1.412,.2225;2.8552,1.0164,-.7574;-2.8241,.3749,-.7839;-1.7246,1.7384,1.7009;-1.5203,2.6726,1.8415;3.7668,.2039,.0611;3.2301,-.5873,.2483;-3.9194,-.7068,-.7958;-4.2294,-.8884,-1.6937;.1774,-.8162,-1.7139; 1.1943466 0.5130434 0.4707676 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= 298 RedAO= T EigKep= 1.89D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020438526822 -784.020438527 1 7.814049568784e+02 -3.221050972035e+03 9.674080121144e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT1109.100S Wed Jun 28 12:53:57 2023 -24.65393 -24.65225 -24.64644 -19.20143 -19.18703 -19.15600 -19.15528 -19.15012 -19.14955 -6.86736 -1.20699 -1.16463 -1.16091 -1.10300 -1.09221 -1.04301 -1.04187 -1.03610 -1.02949 -0.59971 -0.58975 -0.58744 -0.58400 -0.57934 -0.56126 -0.55562 -0.55469 -0.53425 -0.51017 -0.50611 -0.45979 -0.44734 -0.43296 -0.42709 -0.42300 -0.41970 -0.41521 -0.40858 -0.39611 -0.39363 -0.37824 -0.37741 -0.35485 -0.35427 -0.34817 -0.34576 -0.01141 0.01162 0.02149 0.02797 0.05266 0.06575 0.08527 0.08978 0.10026 0.11601 0.12076 0.12334 0.13554 0.14429 0.14553 0.15164 0.15826 0.16318 0.16840 0.17288 0.17543 0.18140 0.18642 0.19949 0.20598 0.21907 0.22484 0.22976 0.23216 0.23946 0.24405 0.25581 0.25900 0.26577 0.27185 0.27390 0.28128 0.28259 0.28930 0.30228 0.31340 0.31522 0.32592 0.33010 0.34476 0.34663 0.35906 0.36091 0.37273 0.38283 0.39567 0.42300 0.44427 0.46141 0.48156 0.48925 0.49051 0.49705 0.50220 0.51247 0.51422 0.52914 0.53402 0.53846 0.55381 0.56464 0.57572 0.60961 0.62722 0.64480 0.65521 0.66541 0.68489 0.75317 0.89383 0.91364 0.93084 0.93919 0.94325 0.95917 0.96832 0.97437 0.98503 1.00353 1.00605 1.01998 1.02846 1.04771 1.05979 1.07170 1.07775 1.09223 1.14348 1.16862 1.17695 1.19939 1.20692 1.23188 1.25813 1.28158 1.28714 1.29852 1.31412 1.31948 1.32900 1.35443 1.35982 1.36667 1.38745 1.38952 1.39420 1.41169 1.41303 1.43912 1.44756 1.45694 1.48035 1.48477 1.49601 1.52597 1.56147 1.57539 1.58364 1.59148 1.61462 1.63469 1.63992 1.66304 1.67955 1.71914 1.72297 1.74717 1.79145 1.79508 1.86829 1.89650 1.92729 1.94375 1.97392 1.97988 1.99833 2.00585 2.04572 2.05132 2.07786 2.11444 2.17890 2.18803 2.20836 2.22268 2.26307 2.28589 2.30513 2.36462 2.38151 2.43352 2.52042 2.56669 2.57003 2.57993 2.62741 2.62889 2.67502 2.70369 2.73765 2.76489 2.79391 2.80839 2.83191 2.84306 3.08907 3.10532 3.11157 3.12256 3.14540 3.14738 3.16476 3.18282 3.19191 3.25694 3.26414 3.27330 3.28278 3.28858 3.31562 3.32109 3.45151 3.47731 3.49455 3.66108 3.67699 3.69521 3.77488 3.79473 3.79875 3.80827 3.82003 3.82678 3.83623 3.84502 3.86133 3.86804 3.87641 3.88607 3.89589 3.90534 3.91901 3.95918 3.96509 4.08881 4.22465 4.24214 4.36774 4.64334 4.65551 4.94454 4.94914 4.96672 5.05580 5.12513 5.16578 5.28634 5.34034 5.34566 5.37220 5.52387 5.58382 5.60243 5.61337 5.64939 5.69027 5.72967 5.73665 6.31242 6.32499 6.35409 6.39023 6.42549 6.45315 6.49240 6.61454 6.63536 14.54192 49.83385 49.83847 49.86928 49.88056 49.89851 49.97307 66.82268 66.83579 66.84941 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 B F F F O H H H H H O H O H H H O H O H O H H 0.981681 -0.425965 -0.423120 -0.470695 -0.831580 0.505728 0.528584 0.346570 0.342442 0.334588 -0.562116 0.365883 -0.704481 0.503422 0.531602 0.549304 -0.654169 0.341734 -0.648383 0.346598 -0.632293 0.339613 0.335054 1.00000 0.6935 5.8700 -8.1926 10.1023 -21.6010 -44.6457 -52.6340 9.2850 2.6840 9.9940 18.0259 -5.0188 -13.0071 9.2850 2.6840 9.9940 57.5216 58.3276 -17.7460 -9.6193 -31.4724 -78.4756 -18.1241 -3.3502 2.7395 -20.3585 -1179.8956 -427.8051 -376.7841 77.6835 68.4553 40.1964 56.6251 56.4225 38.1401 -306.6586 -301.4312 -124.8750 39.8609 -17.7121 14.4132 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF87 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0204385 RMSD=8.673e-10 Dipole=0.3979538,1.3137234,-3.7299983 Quadrupole=16.4824317,-3.6315882,-12.8508435,1.5719614,-0.7707228,4.7225296 PG=C01 [X(B1F3H13O6)] 0 0.1745590773 -0.9561560101 0.6240965921 0 1.0988882547 -2.034788483 0.6793300814 0 -1.0387065206 -1.3559042995 1.2021867667 0 0.7183968193 0.1399905281 1.3375543194 0 -0.0254091546 -0.513132351 -0.7709185994 0 -1.1093505889 0.7158627343 -0.8194480048 0 1.2488510956 0.0159026559 -1.3906473378 0 4.1415812575 -1.7593351211 -0.698582077 0 -0.1258524131 1.8127388299 1.6129107291 0 -3.8555494064 -0.370537997 0.3822005726 0 2.1824827557 0.3035544315 -1.727074845 0 2.2961207805 1.2512389987 -1.5472382863 0 -1.7477967853 1.4831490923 -0.6932531902 0 -1.4112189437 1.9748481538 0.1418087583 0 2.8605630136 -0.2365782483 -1.1389560994 0 -2.6622642172 1.0770702599 -0.4757997838 0 -0.7908064585 2.5038549349 1.4489131228 0 -0.2926323516 3.3217368379 1.3182983484 0 3.6107090345 -1.106594381 -0.2217270679 0 2.9007452586 -1.609770828 0.2162359019 0 -4.0180738181 0.4516418976 -0.1011824376 0 -4.5184752607 0.191668453 -0.8869379567 0 -0.3687627231 -1.2264321905 -1.3281557117 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1746,-.9562,.6241;1.0989,-2.0348,.6793;-1.0387,-1.3559,1.2022;.7184,.14,1.3376;-.0254,-.5131,-.7709;-1.1094,.7159,-.8194;1.2489,.0159,-1.3906;4.1416,-1.7593,-.6986;-.1259,1.8127,1.6129;-3.8555,-.3705,.3822;2.1825,.3036,-1.7271;2.2961,1.2512,-1.5472;-1.7478,1.4831,-.6933;-1.4112,1.9748,.1418;2.8606,-.2366,-1.139;-2.6623,1.0771,-.4758;-.7908,2.5039,1.4489;-.2926,3.3217,1.3183;3.6107,-1.1066,-.2217;2.9007,-1.6098,.2162;-4.0181,.4516,-.1012;-4.5185,.1917,-.8869;-.3688,-1.2264,-1.3282; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF87 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 688.2283938982 23 23 23 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) -0.0225280688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.421578 0.000000 1.402141 2.302949 0.000000 1.416446 2.303844 2.311588 0.000000 1.477269 2.383842 2.372800 2.329265 0.000000 2.554974 3.832589 2.895551 2.885299 1.639425 0.000000 2.481571 2.917641 3.719887 2.782061 1.512508 2.525337 0.000000 4.258150 3.351492 5.532726 4.412650 4.349950 5.806333 3.463858 0.000000 2.955466 4.144277 3.322995 1.893849 3.332028 2.843726 3.760291 6.026085 0.000000 4.079612 5.234928 3.094823 4.700460 4.002498 3.188390 5.417308 8.188464 4.493549 0.000000 3.338658 3.526019 4.659446 3.400331 2.540866 3.439470 1.033245 3.025124 4.331461 6.431273 0.000000 3.753440 4.145956 5.047535 3.470751 3.017479 3.523286 1.627068 3.631735 4.020918 6.648003 0.971268 0.000000 3.373584 4.729005 3.486506 3.465597 2.637762 1.006115 3.408676 6.722983 2.838613 3.005891 4.231705 4.139607 0.000000 3.367206 4.760961 3.515264 3.054795 2.990583 1.612508 3.641684 6.744181 1.960252 3.396082 4.381854 4.137736 1.025856 0.000000 3.292532 3.105354 4.683817 3.296025 2.922459 4.095051 1.650670 2.038069 4.548752 6.887527 1.047578 1.642830 4.938936 4.977840 0.000000 3.659419 5.016399 3.372083 3.949081 3.093355 1.630983 4.154497 7.374764 3.367091 2.062926 5.063160 5.075815 1.023932 1.659084 5.715511 0.000000 3.685638 4.976192 3.875573 2.806769 3.823048 2.905830 4.291062 6.864035 0.972985 4.335050 4.875312 4.480523 2.558622 1.540546 5.247813 3.040163 0.000000 4.358962 5.571084 4.738189 3.338572 4.375209 3.468078 4.543468 7.038988 1.546508 5.215702 4.950749 4.381770 3.089377 2.109377 5.351855 3.724577 0.966524 0.000000 3.541917 2.825366 4.868958 3.514371 3.724938 5.094858 2.864393 0.967102 5.084318 7.526721 2.508869 3.007408 5.970150 5.903152 1.470019 6.647040 5.932935 6.100645 0.000000 2.832958 1.908346 4.068885 3.013580 3.277113 4.749956 2.820220 1.548850 4.777506 6.871009 2.820137 3.414790 5.657055 5.607858 1.929720 6.216519 5.662947 5.977622 0.974190 0.000000 4.481751 5.742372 3.720568 4.959964 4.161815 3.007722 5.439953 8.474979 4.465433 0.967498 6.411892 6.526828 2.562950 3.029009 6.990441 1.539389 4.126697 4.912360 7.787231 7.226357 0.000000 5.062144 6.242201 4.343756 5.689979 4.549489 3.449850 5.791949 8.879103 5.307754 1.538265 6.754346 6.928016 3.063021 3.727344 7.395750 2.097258 4.969700 5.702468 8.259033 7.714079 0.967161 0.000000 2.044392 2.614850 2.620729 3.186697 0.968092 2.140038 2.040582 4.585145 4.236206 3.976878 3.001474 3.645333 3.105908 3.673650 3.382921 3.360474 4.669612 5.262638 4.132159 3.636176 4.199865 4.407471 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4176,-.9205,.3136;1.6413,-1.6436,.2886;-.6385,-1.8062,.5714;.4942,.0591,1.3338;.2088,-.2065,-.9626;-1.2156,.6043,-.9256;1.2825,.827,-1.2214;4.5272,-.1074,-.4489;-.8842,1.2631,1.8209;-3.5352,-1.5384,-.4847;2.0919,1.4616,-1.32;1.8638,2.3163,-.9191;-2.0833,1.0807,-.7456;-2.0092,1.412,.2225;2.8552,1.0164,-.7574;-2.8241,.3749,-.7839;-1.7246,1.7384,1.7009;-1.5203,2.6726,1.8415;3.7668,.2039,.0611;3.2301,-.5873,.2483;-3.9194,-.7068,-.7958;-4.2294,-.8884,-1.6937;.1774,-.8162,-1.7139; 1.1943466 0.5130434 0.4707676 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= 507 RedAO= T EigKep= 4.71D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 561 561 561 561 561 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.025349414765 -784.058802141709 -0.033452726945 -784.058948080205 -0.000145938496 -784.059101449876 -0.000153369671 -784.059109377694 -0.000007927818 -784.059110201809 -0.000000824115 -784.059110229288 -0.000000027478 -784.059110238097 -0.000000008809 -784.059110238110 -0.000000000014 -784.059110238151 -0.000000000041 -784.059110238 10 7.812964482371e+02 -3.221264242746e+03 9.676911197548e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT1247.100S Wed Jun 28 12:56:34 2023 -24.65206 -24.65039 -24.64455 -19.20095 -19.18658 -19.15569 -19.15498 -19.14926 -19.14813 -6.85714 -1.20322 -1.16166 -1.15783 -1.10190 -1.09120 -1.04178 -1.04078 -1.03477 -1.02736 -0.59838 -0.58701 -0.58611 -0.58273 -0.57822 -0.55975 -0.55426 -0.55339 -0.53145 -0.50729 -0.50317 -0.45882 -0.44714 -0.43236 -0.42611 -0.42213 -0.41916 -0.41493 -0.40864 -0.39537 -0.39307 -0.37747 -0.37649 -0.35502 -0.35454 -0.34751 -0.34586 -0.01191 0.01105 0.02074 0.02719 0.05105 0.06425 0.08303 0.08681 0.09806 0.11317 0.11833 0.12087 0.13310 0.14211 0.14393 0.14900 0.15589 0.16005 0.16669 0.16832 0.17089 0.17592 0.18269 0.19570 0.20231 0.21355 0.21931 0.22381 0.22674 0.23272 0.23717 0.24862 0.25058 0.25445 0.26102 0.26546 0.27119 0.27427 0.28568 0.29008 0.29784 0.30382 0.30993 0.31931 0.33290 0.34118 0.35062 0.35491 0.36202 0.37326 0.38642 0.40074 0.41321 0.42450 0.43425 0.45340 0.45915 0.46874 0.47408 0.48130 0.48770 0.49610 0.50903 0.51177 0.51897 0.52499 0.52601 0.53991 0.55782 0.56362 0.58038 0.58856 0.60033 0.60962 0.61676 0.64210 0.64774 0.65243 0.66614 0.68795 0.69075 0.70334 0.71289 0.72072 0.73650 0.74949 0.77656 0.78569 0.78935 0.79827 0.81087 0.81626 0.82043 0.82716 0.83432 0.85465 0.86091 0.87578 0.89409 0.90342 0.92239 0.93592 0.94404 0.95125 0.96601 0.97734 0.98041 0.99195 1.00238 1.01161 1.01841 1.02621 1.03778 1.04828 1.05515 1.05722 1.07576 1.08801 1.09893 1.10359 1.11004 1.12477 1.13010 1.14956 1.15520 1.16263 1.17256 1.19667 1.19934 1.20468 1.21161 1.22196 1.22868 1.23546 1.24561 1.25787 1.27920 1.29304 1.30244 1.30634 1.31522 1.33347 1.33530 1.34056 1.36278 1.37027 1.38964 1.39697 1.40066 1.40549 1.41309 1.41526 1.42524 1.43767 1.45202 1.46671 1.48419 1.49801 1.51273 1.51513 1.52416 1.53927 1.54318 1.56290 1.58170 1.59151 1.59733 1.60534 1.61579 1.63562 1.64166 1.64878 1.65628 1.67735 1.68906 1.70342 1.71236 1.71999 1.74525 1.75291 1.78904 1.81602 1.82440 1.84586 1.88115 1.91152 1.91684 1.93461 1.94812 1.96072 1.99425 2.03900 2.07691 2.10014 2.17700 2.18749 2.22481 2.24382 2.26523 2.27972 2.28598 2.31661 2.38735 2.40329 2.53460 2.56988 2.58377 2.65973 2.67172 2.70885 2.71673 2.74479 2.74533 2.76573 2.77668 2.78478 2.81357 2.82464 2.90076 2.91495 2.93685 2.94771 2.99048 3.02280 3.08179 3.11753 3.14993 3.15360 3.17689 3.20806 3.21012 3.21718 3.23885 3.28160 3.29575 3.30992 3.32868 3.33788 3.36144 3.37363 3.38743 3.40300 3.41420 3.42789 3.44015 3.44619 3.46047 3.47743 3.48905 3.50999 3.52347 3.54140 3.55628 3.59168 3.66501 3.67321 3.72315 3.74032 3.77714 3.80092 3.86512 3.87914 3.94592 3.98747 4.00920 4.01717 4.03832 4.08233 4.09663 4.10681 4.11207 4.13533 4.14260 4.19220 4.20357 4.21266 4.23361 4.30199 4.31806 4.31859 4.32443 4.38472 4.42795 4.54668 4.56043 4.60142 4.60454 4.64112 4.65379 4.66933 4.67608 4.68812 4.70227 4.70959 4.73489 4.74892 4.75652 4.76416 4.78159 4.81726 4.83733 4.84439 4.87107 4.90085 4.91287 4.92862 4.94128 4.95498 4.96778 4.99146 5.02066 5.05314 5.07699 5.09078 5.09684 5.10354 5.11203 5.11606 5.13718 5.14110 5.16296 5.16713 5.18763 5.19318 5.22446 5.23269 5.26142 5.28616 5.29274 5.30084 5.32102 5.34872 5.37899 5.38421 5.39868 5.40960 5.41578 5.44187 5.45039 5.47456 5.50453 5.51215 5.56432 5.57110 5.57436 5.59276 5.60594 5.61457 5.63394 5.64216 5.68008 5.70116 5.72014 5.73167 5.73922 5.74354 5.79382 5.81492 5.86601 5.90031 5.92537 5.96834 6.11395 6.40273 6.45396 6.48503 6.51875 6.55705 6.57929 6.64468 6.64631 6.65182 6.65421 6.66494 6.69776 6.71634 6.72812 6.73806 6.76203 6.77130 6.77864 6.80984 6.86392 6.87747 6.91747 6.93147 6.95568 6.97638 6.98820 7.00696 7.00927 7.01585 7.06190 7.07426 7.09101 7.14571 7.16257 7.23372 7.35004 7.36890 7.37705 7.43114 7.43752 7.65724 8.04490 8.06316 14.35335 14.36665 14.38198 14.38603 14.38838 14.39171 14.39427 14.39769 14.40502 14.41099 14.41573 14.42317 14.44995 14.45997 14.48165 14.49550 14.51815 14.58467 14.64684 14.65902 14.66584 14.68377 14.82088 14.85608 14.90798 14.91362 14.96910 15.04058 15.04518 15.05393 16.00320 19.32787 19.34532 19.35704 19.36532 19.38317 19.39108 19.40955 19.41601 19.44877 19.45681 19.52015 19.55793 19.58627 19.61964 19.64294 49.95444 49.95641 49.99202 50.03388 50.03803 50.14853 66.98908 67.05916 67.07146 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 B F F F O H H H H H O H O H H H O H O H O H H 1.338150 -0.475611 -0.454926 -0.515968 -1.160216 0.617073 0.715538 0.305571 0.406539 0.309052 -0.697531 0.313025 -0.860106 0.609743 0.657533 0.644379 -0.729870 0.305239 -0.702886 0.390554 -0.626123 0.307409 0.303432 1.00000 0.5788 5.9930 -8.0922 10.0863 -20.4277 -44.4716 -52.2055 9.1114 2.4558 9.6578 18.6072 -5.4367 -13.1705 9.1114 2.4558 9.6578 54.5111 58.0798 -17.8760 -9.2898 -28.5709 -76.6613 -17.8041 -2.7874 2.4900 -20.1518 -1157.7857 -427.1371 -374.9771 76.8494 66.7011 38.5977 54.9457 54.1492 36.5890 -306.2296 -298.2012 -124.5080 38.9196 -18.4009 13.9871 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF87 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0591102 RMSD=2.444e-09 Dipole=0.3770608,1.381899,-3.7007281 Quadrupole=16.676209,-3.8456548,-12.8305542,1.1662394,-0.9786868,4.6375286 PG=C01 [X(B1F3H13O6)] 0 0.1745590773 -0.9561560101 0.6240965921 0 1.0988882547 -2.034788483 0.6793300814 0 -1.0387065206 -1.3559042995 1.2021867667 0 0.7183968193 0.1399905281 1.3375543194 0 -0.0254091546 -0.513132351 -0.7709185994 0 -1.1093505889 0.7158627343 -0.8194480048 0 1.2488510956 0.0159026559 -1.3906473378 0 4.1415812575 -1.7593351211 -0.698582077 0 -0.1258524131 1.8127388299 1.6129107291 0 -3.8555494064 -0.370537997 0.3822005726 0 2.1824827557 0.3035544315 -1.727074845 0 2.2961207805 1.2512389987 -1.5472382863 0 -1.7477967853 1.4831490923 -0.6932531902 0 -1.4112189437 1.9748481538 0.1418087583 0 2.8605630136 -0.2365782483 -1.1389560994 0 -2.6622642172 1.0770702599 -0.4757997838 0 -0.7908064585 2.5038549349 1.4489131228 0 -0.2926323516 3.3217368379 1.3182983484 0 3.6107090345 -1.106594381 -0.2217270679 0 2.9007452586 -1.609770828 0.2162359019 0 -4.0180738181 0.4516418976 -0.1011824376 0 -4.5184752607 0.191668453 -0.8869379567 0 -0.3687627231 -1.2264321905 -1.3281557117