Gaussian 16 GINC-CIBELES2-096 LAMSABHI Optimization basicity/ CONF30 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:-.3159,-.1424,-.7908;-.0121,-.9072,.3334;-1.0005,1.0152,-.4235;.8984,.2504,-1.4278;-1.0922,-.9855,-1.7019;-2.2117,-1.6021,-1.1751;2.2024,.8134,-.5602;1.9525,-1.0196,1.791;3.0213,3.9763,.3237;-4.6009,-.1468,.9228;2.9686,1.0305,.0214;2.8411,1.9851,.4101;-3.0831,-2.065,-.7565;-3.3976,-1.4842,.0464;2.9533,.3346,.792;-2.8238,-2.9313,-.4077;2.6903,3.3378,.9674;3.2856,3.4191,1.7227;2.8574,-.6882,1.852;3.4099,-1.4356,1.5919;-3.7968,-.6209,1.1683;-3.1219,.0648,1.2501;-1.3542,-.5307,-2.5124; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141947/Gau-2831.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141947/" 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/ CONF30 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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3932 1.3942 1.4264 1.4641 1.6644 1.3823 0.9655 1.0719 0.9861 0.9656 0.9652 0.9652 1.0386 1.0384 1.4708 1.0396 0.9692 1.4709 1.4762 0.9651 0.9652 0.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.5035 109.0152 107.5599 107.8814 112.4417 109.3952 121.8269 116.6863 113.2641 108.0755 109.1325 106.182 109.6553 107.8353 108.0006 107.5982 108.6938 104.7559 108.1046 104.6783 104.6975 107.8079 108.6857 104.7754 106.957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 8 3 1 1 22 8 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.0323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.585 181.1824 177.5961 176.6 179.7597 177.4133 179.8846 179.4164 179.3974 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 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -44.0182 76.0131 -161.3823 53.1184 179.5665 -68.7646 57.6835 171.394 -62.1579 -74.7908 42.194 25.2823 -90.6171 -103.4255 140.675 -84.2602 162.8202 159.4961 46.5765 -18.0339 92.4882 99.0504 -150.4274 107.588 -4.6465 -136.5169 111.2486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 653.5785459699 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= 2.39D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 39 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00196 0.00223 0.00309 0.00440 0.00839 0.01265 0.01547 0.02270 0.02284 0.02739 0.03318 0.03492 0.03741 0.03959 0.04293 0.04604 0.05101 0.05404 0.05808 0.06157 0.06769 0.06849 0.07574 0.07890 0.10023 0.10410 0.10729 0.11128 0.11750 0.11831 0.12526 0.12668 0.13060 0.14348 0.15453 0.15866 0.16029 0.16088 0.16489 0.17551 0.20088 0.22200 0.25356 0.34136 0.36036 0.40072 0.40829 0.41050 0.41994 0.46654 0.48147 0.49833 0.53590 0.54351 0.54380 0.54386 0.54429 0.54457 0.54889 0.60717 0.89828 1.21545 -3.70590517e-09 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 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 2.67271 2.69003 2.70393 2.73836 3.23246 2.72702 1.82536 1.99368 1.86229 1.83974 1.82772 1.82708 1.94385 1.95375 2.87476 1.95912 1.83473 2.84110 2.85244 1.82793 1.82715 1.84094 1.89291 1.91531 1.88551 1.87243 1.96774 1.92947 2.15536 2.01053 1.96139 1.90277 1.90249 1.83757 1.91656 1.83356 1.90174 1.89697 1.93662 1.83862 1.93617 1.75347 1.84237 1.94581 1.94711 1.84590 1.75857 3.04019 2.91373 3.13170 2.96149 2.98665 3.11169 3.07004 3.14696 3.10731 3.14222 -0.66985 1.38331 -2.74786 1.13878 -2.95092 -0.95268 1.24080 -3.04843 -0.85495 -1.47695 0.53982 0.46607 -1.55212 -1.72811 2.53689 -1.74243 2.50048 2.53831 0.49803 -0.10615 1.81590 1.90364 -2.45749 1.98127 0.05694 -2.30344 2.05540 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 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 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00024 -0.00035 -0.00093 0.00033 0.00605 -0.00766 -0.00005 0.00244 -0.00047 0.00010 0.00001 -0.00010 0.00027 0.00013 -0.00160 -0.00151 -0.00011 0.00482 -0.00137 -0.00005 -0.00008 -0.00015 -0.00069 0.00057 0.00001 0.00090 0.00028 -0.00105 -0.00019 0.00557 0.00089 0.00221 0.00040 -0.00061 0.00099 -0.00170 0.00038 -0.00016 -0.00062 -0.00023 -0.00102 0.00114 0.00028 0.00337 -0.00231 -0.00008 -0.00007 0.00064 -0.00498 0.00209 -0.00024 -0.00097 0.00458 -0.00228 -0.00094 -0.00109 0.00174 -0.01951 -0.01951 -0.01923 0.00322 0.01185 0.00390 0.01253 0.00330 0.01193 0.00362 0.00373 -0.01109 -0.00936 -0.01938 -0.01765 0.00822 0.01011 0.00769 0.00958 0.00890 0.01097 0.00892 0.01099 0.00540 0.00624 0.00504 0.00588 -0.00022 0.00037 0.00091 -0.00035 -0.00600 0.00775 0.00006 -0.00247 0.00047 -0.00010 -0.00001 0.00009 -0.00027 -0.00012 0.00158 0.00150 0.00012 -0.00479 0.00134 0.00005 0.00007 0.00015 0.00069 -0.00058 -0.00001 -0.00090 -0.00029 0.00107 0.00027 -0.00552 -0.00094 -0.00233 -0.00039 0.00061 -0.00102 0.00168 -0.00040 0.00015 0.00060 0.00023 0.00102 -0.00115 -0.00028 -0.00333 0.00224 0.00008 0.00016 -0.00068 0.00492 -0.00209 0.00024 0.00093 -0.00456 0.00224 0.00096 0.00107 -0.00171 0.01947 0.01947 0.01919 -0.00323 -0.01195 -0.00391 -0.01263 -0.00331 -0.01203 -0.00361 -0.00377 0.01106 0.00938 0.01936 0.01768 -0.00817 -0.01005 -0.00764 -0.00952 -0.00884 -0.01089 -0.00887 -0.01092 -0.00540 -0.00627 -0.00508 -0.00594 0.00002 0.00002 -0.00002 -0.00002 0.00005 0.00010 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00008 0.00006 -0.00001 -0.00009 0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 -0.00003 -0.00000 -0.00000 -0.00000 0.00001 0.00004 -0.00006 0.00000 0.00009 -0.00003 -0.00006 -0.00001 -0.00000 -0.00004 0.00003 -0.00004 0.00002 -0.00002 0.00003 -0.00004 -0.00004 -0.00004 -0.00001 -0.00010 -0.00001 -0.00010 -0.00001 -0.00010 0.00001 -0.00004 -0.00005 0.00000 -0.00000 0.00005 0.00005 0.00006 0.00005 0.00007 0.00006 0.00008 0.00005 0.00007 0.00000 -0.00003 -0.00003 -0.00006 2.67273 2.69005 2.70391 2.73834 3.23252 2.72712 1.82536 1.99364 1.86228 1.83974 1.82772 1.82708 1.94386 1.95376 2.87474 1.95912 1.83474 2.84112 2.85242 1.82793 1.82715 1.84094 1.89291 1.91531 1.88551 1.87243 1.96774 1.92949 2.15544 2.01059 1.96138 1.90267 1.90251 1.83758 1.91653 1.83354 1.90173 1.89696 1.93660 1.83862 1.93617 1.75346 1.84237 1.94585 1.94705 1.84590 1.75867 3.04016 2.91367 3.13169 2.96148 2.98661 3.11172 3.07001 3.14698 3.10729 3.14225 -0.66989 1.38327 -2.74790 1.13877 -2.95102 -0.95269 1.24070 -3.04844 -0.85505 -1.47694 0.53978 0.46603 -1.55212 -1.72811 2.53693 -1.74238 2.50054 2.53837 0.49810 -0.10609 1.81598 1.90370 -2.45742 1.98128 0.05691 -2.30348 2.05534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000410 0.000117 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.884256e-09 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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4143 1.4235 1.4309 1.4491 1.7105 1.4431 0.9659 1.055 0.9855 0.9735 0.9672 0.9669 1.0286 1.0339 1.5213 1.0367 0.9709 1.5034 1.5094 0.9673 0.9669 0.9742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.4558 109.7394 108.0316 107.2825 112.7434 110.5504 123.4932 115.195 112.3793 109.0206 109.0048 105.2852 109.811 105.0554 108.9618 108.6886 110.9604 105.3449 110.9346 100.4663 105.5598 111.4867 111.5611 105.762 100.7587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 11 13 11 5 4 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 22 8 3 1 1 22 8 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.1902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.9444 179.4331 169.6807 171.1225 178.2867 175.9005 180.3074 178.0358 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 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -38.3799 79.258 -157.4407 65.2474 -169.0754 -54.5845 71.0928 -174.6623 -48.985 -84.623 30.9295 26.704 -88.9298 -99.0133 145.3529 -99.8338 143.2668 145.4347 28.5352 -6.082 104.0435 109.0707 -140.8038 113.5187 3.2623 -131.9776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0193322221 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:-.3159,-.1424,-.7908;-.0121,-.9072,.3334;-1.0005,1.0152,-.4235;.8984,.2504,-1.4278;-1.0922,-.9855,-1.7019;-2.2117,-1.6021,-1.1751;2.2024,.8134,-.5602;1.9525,-1.0196,1.791;3.0213,3.9763,.3237;-4.6009,-.1468,.9228;2.9686,1.0305,.0214;2.8411,1.9851,.4101;-3.0831,-2.065,-.7565;-3.3976,-1.4842,.0464;2.9533,.3346,.792;-2.8238,-2.9313,-.4077;2.6903,3.3378,.9674;3.2856,3.4191,1.7227;2.8574,-.6882,1.852;3.4099,-1.4356,1.5919;-3.7968,-.6209,1.1683;-3.1219,.0648,1.2501;-1.3542,-.5307,-2.5124; 0.000000 1.393222 0.000000 1.394202 2.290327 0.000000 1.426403 2.295799 2.280279 0.000000 1.464081 2.305520 2.376085 2.359063 0.000000 2.423270 2.756231 2.980332 3.628790 1.382338 0.000000 2.703470 2.943244 3.212203 1.664381 3.923546 5.069204 0.000000 3.546996 2.448848 4.214832 3.617296 4.633831 5.145653 2.991725 0.000000 5.416915 5.748900 5.049858 4.632156 6.755999 7.794160 3.384663 5.315495 0.000000 4.614893 4.688556 4.015626 5.993756 4.461283 3.496781 7.028918 6.667963 8.686550 0.000000 3.580974 3.568784 3.993989 2.644674 4.850176 5.932724 0.986080 2.892577 2.961767 7.713306 0.000000 3.991915 4.063464 4.048897 3.187670 5.362485 6.396212 1.649946 3.424133 2.001224 7.758264 1.038579 0.000000 3.369725 3.458289 3.733133 4.654504 2.454167 1.071921 6.021680 5.739343 8.656120 2.967016 6.841816 7.270552 0.000000 3.463853 3.446343 3.494894 4.861892 2.936010 1.706600 6.083361 5.646522 8.431896 2.001163 6.844926 7.147743 1.039630 0.000000 3.663446 3.247448 4.192070 3.026087 4.932429 5.856416 1.619073 1.957976 3.672309 7.570631 1.038416 1.697784 6.677924 6.648198 0.000000 3.770137 3.542848 4.347375 5.001825 2.908523 1.652408 6.269623 5.594762 9.078240 3.561133 7.030719 7.545217 0.969196 1.621558 6.743883 0.000000 4.923481 5.071943 4.577218 4.298857 6.334331 7.281648 2.990712 4.495493 0.965243 8.081164 2.509222 1.470774 8.092882 7.820675 3.019777 8.461509 0.000000 5.654432 5.614358 5.362352 5.066029 7.091768 7.989310 3.629644 4.635029 1.528905 8.692000 2.949624 1.994158 8.762522 8.456792 3.238895 9.065834 0.965058 0.000000 4.165591 3.253877 4.791943 3.933889 5.321475 5.974427 2.915865 0.965567 4.911257 7.535341 2.513461 3.037407 6.632417 6.558848 1.476151 6.512485 4.125425 4.131577 0.000000 4.607750 3.684130 5.433235 4.274173 5.596515 6.267856 3.338754 1.528652 5.572105 8.141289 2.956842 3.663513 6.933251 6.980895 1.995502 6.715165 4.867572 4.858049 0.965173 0.000000 4.022912 3.886299 3.609714 5.435451 3.960557 2.994537 6.405898 5.796633 8.266453 0.965168 7.057843 7.171331 2.509936 1.470872 6.827800 2.961168 7.602240 8.172433 6.689524 7.264947 0.000000 3.475839 3.384640 2.864301 4.834049 3.733180 3.080333 5.673210 5.217030 7.341440 1.529466 6.287758 6.320617 2.926388 1.980978 6.098402 3.437047 6.676357 7.247752 6.056429 6.710563 0.965589 0.000000 2.047537 3.168795 2.622685 2.619269 0.965515 1.916061 4.273991 5.449068 6.892099 4.742210 5.248191 5.698296 2.902840 3.410569 5.497465 3.514570 6.590299 7.420479 6.067084 6.352958 4.418364 4.199402 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:-.5181,-.0225,-.7085;-.4014,-.8278,.4224;-.5768,1.3225,-.3463;.6338,-.205,-1.5298;-1.71,-.4572,-1.4392;-2.8899,-.519,-.7216;2.1695,-.2524,-.8899;1.5249,-1.7623,1.6112;4.3865,2.2527,-.375;-4.0742,1.8583,1.5528;3.0343,-.3817,-.434;3.3884,.5388,-.1084;-3.7998,-.5517,-.1559;-3.7084,.119,.6331;2.8417,-.9911,.3844;-3.8853,-1.4397,.2228;3.9177,1.8303,.3554;4.5988,1.6553,1.0163;2.482,-1.8561,1.5253;2.6149,-2.7728,1.2541;-3.5227,1.0854,1.7263;-2.6158,1.4109,1.6635;-1.8736,.0551,-2.2411; 1.2339569 0.3820161 0.3772792 -24.65577 -24.64576 -24.64295 -19.18661 -19.18421 -19.15987 -19.15965 -19.15879 -19.13650 -6.85849 -1.20828 -1.16500 -1.15917 -1.09027 -1.08994 -1.05028 -1.04739 -1.04279 -1.02124 -0.59850 -0.58535 -0.58482 -0.58062 -0.57649 -0.55911 -0.55834 -0.55813 -0.53656 -0.50968 -0.50426 -0.45765 -0.45128 -0.43082 -0.42862 -0.42414 -0.41884 -0.40887 -0.40127 -0.39539 -0.39133 -0.37532 -0.36968 -0.36132 -0.35588 -0.35116 -0.33711 -0.01028 0.00829 0.02203 0.02379 0.04874 0.06930 0.07442 0.08676 0.10731 0.11596 0.11690 0.12462 0.13043 0.13506 0.14239 0.14794 0.15174 0.15453 0.16312 0.16730 0.17338 0.17897 0.18850 0.19080 0.19721 0.20445 0.20767 0.21445 0.21800 0.22840 0.23804 0.24040 0.25865 0.26261 0.27263 0.27713 0.28113 0.28687 0.29048 0.29188 0.29937 0.30614 0.31762 0.33409 0.34032 0.34387 0.34846 0.35762 0.36619 0.38833 0.39730 0.41026 0.43302 0.45485 0.47582 0.47971 0.48472 0.48655 0.49298 0.50710 0.51026 0.51981 0.52708 0.53128 0.54561 0.55048 0.57691 0.60410 0.61022 0.61286 0.62354 0.65564 0.67424 0.74297 0.88565 0.90417 0.90770 0.91766 0.92977 0.94027 0.95599 0.97612 0.97891 0.99091 1.00233 1.00604 1.01514 1.02156 1.03821 1.05854 1.07725 1.08384 1.10041 1.15904 1.17774 1.18559 1.19911 1.21493 1.24542 1.25677 1.27601 1.28892 1.29371 1.29613 1.31622 1.34222 1.35965 1.37512 1.38826 1.39502 1.40960 1.41345 1.42830 1.43934 1.45050 1.46058 1.46314 1.46988 1.48483 1.54541 1.55963 1.56355 1.59054 1.59490 1.61804 1.62383 1.64591 1.65503 1.67796 1.68158 1.72339 1.74650 1.80641 1.84484 1.86643 1.88188 1.89292 1.93846 1.96149 1.96385 1.98090 1.99938 2.01479 2.01880 2.02744 2.04496 2.07017 2.11881 2.13391 2.22752 2.25207 2.28272 2.32091 2.33088 2.34622 2.39546 2.45861 2.55619 2.55844 2.58403 2.59423 2.61707 2.62577 2.64524 2.67229 2.74156 2.77928 2.78580 2.80172 2.82067 3.09333 3.11060 3.12375 3.13093 3.15546 3.16995 3.17604 3.19496 3.25483 3.26667 3.26695 3.27867 3.28202 3.28752 3.29504 3.30422 3.46763 3.48008 3.50237 3.63730 3.67472 3.71221 3.77169 3.78585 3.79801 3.81334 3.81899 3.82987 3.83483 3.84036 3.85048 3.85917 3.86684 3.86926 3.88839 3.91014 3.92480 3.96180 3.99562 4.09471 4.23811 4.25965 4.38197 4.64058 4.66515 4.94143 4.94314 4.95900 5.00892 5.09991 5.11189 5.25089 5.33364 5.35414 5.38029 5.51927 5.57803 5.58261 5.58497 5.68475 5.72725 5.80407 5.85065 6.29067 6.30856 6.35889 6.39654 6.41935 6.48768 6.52491 6.58122 6.62741 14.56024 49.83386 49.83839 49.86562 49.88240 49.89472 49.93085 66.82433 66.83594 66.83990 1-A. 1.5927 0.2185 2.3640 2.8589 25.7439 -38.2080 -56.4173 3.3675 0.2697 -2.7225 48.7044 -15.2476 -33.4568 3.3675 0.2697 -2.7225 92.5490 -21.7713 -16.0692 15.7946 78.3552 32.3978 -5.8916 12.9676 22.4764 -17.3116 -963.6163 -336.7328 -458.4299 304.2129 -31.2850 -60.5291 -33.4685 44.1388 -2.4096 -125.3896 -457.5329 -133.0275 23.5863 -37.9527 0.7223 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:-.3262,-.3139,-.7149;.1918,-1.1117,.3318;-1.1522,.6959,-.1453;.7455,.3469,-1.3946;-1.0479,-1.1808,-1.6246;-2.2255,-1.8062,-1.0729;2.1189,.9833,-.5978;1.7776,-1.0601,1.325;3.1884,4.0898,.6243;-4.2904,.2304,.8373;2.9104,1.1407,-.0322;2.8196,2.0586,.423;-3.1122,-2.1639,-.6268;-3.3606,-1.4532,.086;2.8892,.3923,.6807;-2.9225,-3.003,-.1766;2.6702,3.4182,1.0889;3.0213,3.4021,1.9901;2.647,-.7512,1.6358;3.2562,-1.4841,1.4726;-3.498,-.2897,1.0281;-2.7456,.2616,.7471;-1.2848,-.7344,-2.4478; 0.000000 1.414336 0.000000 1.423505 2.302484 0.000000 1.430861 2.326951 2.298684 0.000000 1.449080 2.317107 2.391894 2.367040 0.000000 2.441863 2.880826 2.876341 3.683298 1.443077 0.000000 2.770313 2.994406 3.314636 1.710545 3.970570 5.184661 0.000000 3.023874 1.871848 3.718701 3.231284 4.086299 4.725653 2.826445 0.000000 5.791246 6.010079 5.563374 4.904411 7.126180 8.182571 3.505449 5.385439 0.000000 4.291908 4.706093 3.321272 5.509620 4.308875 3.472809 6.610973 6.222863 8.418605 0.000000 3.613513 3.549168 4.088407 2.678231 4.857223 6.012093 0.985479 2.822909 3.034106 7.310041 0.000000 4.101204 4.118825 4.237332 3.245882 5.444607 6.529049 1.639968 3.409651 2.074208 7.353010 1.028642 0.000000 3.345402 3.597520 3.500267 4.666409 2.494688 1.055011 6.104816 5.379353 8.964976 3.043739 6.895285 7.356465 0.000000 3.338730 3.577282 3.090240 4.721565 2.889490 1.660138 6.035612 5.300101 8.596776 2.064831 6.787359 7.116326 1.036724 0.000000 3.575637 3.107991 4.136057 2.984049 4.825913 5.836885 1.605388 1.939101 3.710052 7.183136 1.033879 1.687568 6.652800 6.543686 0.000000 3.776459 3.678913 4.100824 5.114668 2.988560 1.649656 6.440717 5.302895 9.396387 3.654237 7.156384 7.677978 0.970899 1.631714 6.785190 0.000000 5.114755 5.218795 4.852272 4.393790 6.506738 7.479066 3.012951 4.572478 0.967187 7.660006 2.549861 1.521258 8.218207 7.817130 3.061153 8.608793 0.000000 5.686077 5.579490 5.413056 5.096082 7.115260 8.002388 3.655463 4.679791 1.538267 8.052954 3.035833 2.073989 8.686063 8.241904 3.284949 9.002694 0.967297 0.000000 3.815308 2.803233 4.438434 3.742308 4.946350 5.673750 2.876835 0.973546 4.975133 7.051829 2.535964 3.065256 6.346831 6.243863 1.509446 6.274895 4.205186 4.185182 0.000000 4.357460 3.290917 5.177162 4.228072 5.311208 6.052454 3.415784 1.545205 5.638500 7.764900 3.045235 3.720596 6.739783 6.760571 2.069408 6.572886 4.952059 4.919136 0.966885 0.000000 3.619246 3.843891 2.802011 4.927740 3.719426 2.886769 5.984395 5.339820 8.003171 0.966851 6.651176 6.767059 2.529865 1.503444 6.432883 3.023948 7.197140 7.553548 6.192159 6.873336 0.000000 2.884829 3.269130 1.877246 4.096647 3.253921 2.803423 5.098277 4.747668 7.062721 1.547756 5.776735 5.857124 2.811627 1.938090 5.636698 3.397377 6.277861 6.683163 5.558361 6.292453 0.974183 0.000000 2.024529 3.169982 2.713837 2.529926 0.965937 1.980930 4.237652 4.870134 7.260867 4.555912 5.191388 5.734868 2.949367 3.353466 5.336597 3.603734 6.737536 7.439631 5.668746 6.045777 4.144637 3.651520 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:-.5835,-.263,-.5968;-.3318,-.9492,.6141;-.7426,1.1213,-.3056;.5458,-.3874,-1.4666;-1.7617,-.8463,-1.2063;-2.9878,-.6695,-.4661;2.1665,-.3431,-.9214;1.235,-1.4561,1.504;4.7362,2.0253,-.6465;-3.5325,2.4917,.8645;3.021,-.4695,-.4469;3.4412,.4511,-.2626;-3.8534,-.4341,.0893;-3.6247,.4482,.5833;2.7716,-.926,.4466;-4.0038,-1.1302,.7492;4.0492,1.8202,.0026;4.494,1.8403,.8613;2.186,-1.5514,1.6894;2.3506,-2.5037,1.7179;-3.0522,1.7094,1.168;-2.1869,1.7405,.7214;-1.8951,-.5425,-2.1135; 1.2903549 0.4080145 0.3869161 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= 307 307 307 307 307 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= 2.36D-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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 6.26614294e-01 8.59463364e-02 9.30086173e-01 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 -0.003363181 -0.005118253 -0.005331217 0.002480689 -0.004325883 0.008208376 -0.005058254 0.007091539 0.002814824 0.006735613 0.002228621 -0.004936934 -0.000494194 -0.000272927 -0.001614123 0.000859424 0.000288026 0.000148036 -0.000629099 0.000429710 -0.000318568 -0.004166837 -0.000768006 -0.000130179 0.000159147 0.002168442 -0.001955525 -0.002770643 0.000868661 -0.000140362 0.000506080 -0.000487766 0.000171921 0.000518896 -0.002630937 -0.000906825 -0.001182599 -0.001325794 0.001204335 0.000848790 -0.000898431 -0.002303533 0.000007345 0.002034186 -0.001802333 -0.000296172 -0.001331080 0.000118521 -0.001401821 0.000939018 0.000073786 0.001125426 0.000348225 0.003114732 0.000952566 0.000336539 0.001371268 0.002129156 -0.002176995 0.000296398 -0.000615611 -0.000315936 0.001371673 0.002519152 0.001720948 0.000775029 0.001136126 0.001198094 -0.000229299 0.008208376 0.002486459 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.016652252335 -784.016896679197 -0.000244426862 -784.016897337935 -0.000000658738 -784.016899242595 -0.000001904660 -784.016899299609 -0.000000057015 -784.016899300939 -0.000000001330 -784.016899301752 -0.000000000813 -784.016899301756 -0.000000000005 -784.016899302 8 7.814130620640e+02 -3.173539507547e+03 9.445239867894e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT15838.600S Wed Jun 28 21:15:13 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 0.993211 -0.443852 -0.435049 -0.472157 -0.828795 0.601038 0.402792 0.349520 0.345310 0.341278 -0.678214 0.561795 -0.646488 0.545814 0.524106 0.360119 -0.633594 0.343242 -0.617135 0.335376 -0.623023 0.341082 0.333624 1.00000 -24.66038 -24.65533 -24.65222 -19.19592 -19.19310 -19.15668 -19.15211 -19.15180 -19.13902 -6.86919 -1.21089 -1.17005 -1.16437 -1.09715 -1.09620 -1.04357 -1.03905 -1.03724 -1.02468 -0.60206 -0.59468 -0.58989 -0.58321 -0.58042 -0.56068 -0.55566 -0.55227 -0.53604 -0.51330 -0.50869 -0.45766 -0.44924 -0.43431 -0.43036 -0.42617 -0.41973 -0.41374 -0.40277 -0.39894 -0.39797 -0.38295 -0.37653 -0.35726 -0.35113 -0.34831 -0.34025 -0.00869 0.00982 0.02525 0.02584 0.04802 0.07433 0.07744 0.08472 0.10832 0.11489 0.12112 0.12802 0.13468 0.13862 0.14612 0.14800 0.15654 0.16252 0.16698 0.17171 0.17603 0.17748 0.18971 0.19153 0.19635 0.20365 0.20973 0.21722 0.22011 0.22625 0.23708 0.25245 0.26184 0.26237 0.26732 0.26865 0.27512 0.27773 0.28416 0.29474 0.30062 0.31262 0.31861 0.33078 0.33494 0.33907 0.35730 0.36367 0.36995 0.38838 0.40947 0.41912 0.43795 0.46378 0.47349 0.48324 0.48824 0.49552 0.50385 0.50793 0.51566 0.52228 0.52592 0.53926 0.54669 0.56197 0.58317 0.59171 0.60844 0.62189 0.64357 0.65448 0.66828 0.75019 0.88573 0.90944 0.92096 0.92402 0.93642 0.94541 0.95409 0.98129 0.98860 0.99694 1.00392 1.00837 1.03349 1.04081 1.05352 1.06352 1.07785 1.08300 1.10235 1.16407 1.17845 1.19120 1.20015 1.21441 1.24734 1.25922 1.28225 1.28467 1.30190 1.30398 1.31543 1.34335 1.35770 1.36694 1.37514 1.38022 1.40590 1.41058 1.41624 1.42806 1.43268 1.43628 1.45178 1.45561 1.46279 1.50247 1.54389 1.57488 1.58515 1.59077 1.60343 1.62491 1.64271 1.64799 1.68487 1.71175 1.72273 1.74691 1.79402 1.83621 1.85803 1.87018 1.92434 1.94378 1.96068 1.98867 1.99796 1.99974 2.01571 2.03295 2.04832 2.10685 2.13102 2.17161 2.19737 2.20418 2.23643 2.26650 2.29541 2.35833 2.37486 2.39982 2.45533 2.55507 2.56211 2.57055 2.59806 2.61977 2.67077 2.68292 2.70236 2.72585 2.77024 2.78217 2.79908 2.80895 3.10013 3.10796 3.11693 3.12247 3.12882 3.13258 3.18453 3.19668 3.21657 3.25302 3.26170 3.27721 3.27994 3.28151 3.31408 3.32489 3.46686 3.48085 3.49959 3.65094 3.68680 3.70392 3.77037 3.78318 3.79368 3.81379 3.81642 3.81864 3.82718 3.83748 3.84365 3.84995 3.86482 3.86915 3.88855 3.90656 3.91399 3.94016 3.96783 4.07827 4.20458 4.22611 4.35762 4.63300 4.66936 4.94443 4.95211 4.95334 5.02217 5.09595 5.10642 5.25037 5.33837 5.34635 5.36578 5.51945 5.57834 5.60327 5.61374 5.65596 5.67862 5.75082 5.76263 6.29218 6.30038 6.35744 6.40079 6.44377 6.49950 6.56259 6.62261 6.65510 14.53496 49.82786 49.83414 49.86606 49.87727 49.88993 49.93346 66.81728 66.82838 66.83911 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 1.032329 -0.462817 -0.463563 -0.473696 -0.806736 0.563255 0.404294 0.369285 0.345495 0.341988 -0.637033 0.563473 -0.583827 0.516762 0.511245 0.368515 -0.644406 0.341211 -0.664274 0.340262 -0.649264 0.344165 0.343338 1.00000 6.79074781e-01 2.29687351e-01 3.60635553e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7260 0.5838 0.9166 2.0397 26.5691 -41.4555 -56.6561 5.5103 1.2509 -6.0649 50.4166 -17.6080 -32.8086 5.5103 1.2509 -6.0649 110.5878 -0.1295 -20.7753 8.8426 75.5460 24.9094 -0.2078 -4.8106 22.8947 -4.3194 -798.5681 -393.1943 -379.5352 369.3631 -86.9041 -97.1286 -44.5497 31.0905 -16.0174 -156.1103 -388.5088 -127.8848 -47.6048 9.3391 38.0772 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0168993 3.485E-9 1.131E-5 21.5947469,1.9560256,-23.5507724,21.6515714,10.9114866,4.8395895 C01 [X(B1F3H13O6)] 0.4678484 0.4074431 0.5089841 0.000003146 -0.000007382 -0.000019245 0.000000770 -0.000003531 0.000018278 -0.000001827 0.000007712 -0.000002562 -0.000007463 -0.000019713 0.000002012 0.000007691 -0.000009958 0.000016506 -0.000015806 -0.000009865 0.000017805 0.000007013 -0.000009666 -0.000004353 -0.000000803 0.000006365 0.000009786 0.000010559 -0.000005369 -0.000032960 -0.000000151 0.000013707 -0.000006054 -0.000002121 -0.000008520 -0.000018244 0.000007969 -0.000004192 -0.000009985 -0.000002911 0.000006093 0.000013407 -0.000007745 0.000006256 0.000012635 0.000000659 -0.000002575 0.000004760 -0.000005859 0.000004480 0.000025326 0.000006520 0.000001419 -0.000026304 0.000008415 0.000007032 -0.000027767 -0.000003054 0.000006982 0.000003080 -0.000006220 0.000002243 0.000016399 0.000006953 0.000018336 -0.000001188 -0.000002579 0.000014759 0.000002701 -0.000003157 -0.000014614 0.000005969 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:-.3262,-.3139,-.7149;.1918,-1.1117,.3318;-1.1522,.6959,-.1453;.7455,.3469,-1.3946;-1.0479,-1.1808,-1.6246;-2.2255,-1.8062,-1.0729;2.1189,.9833,-.5978;1.7776,-1.0601,1.325;3.1884,4.0898,.6243;-4.2904,.2304,.8373;2.9104,1.1407,-.0322;2.8196,2.0586,.423;-3.1121,-2.1639,-.6268;-3.3606,-1.4532,.086;2.8892,.3923,.6807;-2.9225,-3.003,-.1766;2.6702,3.4182,1.0889;3.0213,3.4021,1.9901;2.647,-.7512,1.6358;3.2562,-1.4841,1.4726;-3.498,-.2897,1.0281;-2.7456,.2616,.7471;-1.2848,-.7344,-2.4478; Gaussian 16 GINC-CIBELES2-096 LAMSABHI Optimization basicity/ CONF30 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:-.3262,-.3139,-.7149;.1918,-1.1117,.3318;-1.1522,.6959,-.1453;.7455,.3469,-1.3946;-1.0479,-1.1808,-1.6246;-2.2255,-1.8062,-1.0729;2.1189,.9833,-.5978;1.7776,-1.0601,1.325;3.1884,4.0898,.6243;-4.2904,.2304,.8373;2.9104,1.1407,-.0322;2.8196,2.0586,.423;-3.1122,-2.1639,-.6268;-3.3606,-1.4532,.086;2.8892,.3923,.6807;-2.9225,-3.003,-.1766;2.6702,3.4182,1.0889;3.0213,3.4021,1.9901;2.647,-.7512,1.6358;3.2562,-1.4841,1.4726;-3.498,-.2897,1.0281;-2.7456,.2616,.7471;-1.2848,-.7344,-2.4478; Optimization basicity/ CONF30 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/CONF30/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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4143 1.4235 1.4309 1.4491 1.7105 1.4431 0.9659 1.055 0.9855 0.9735 0.9672 0.9669 1.0286 1.0339 1.5213 1.0367 0.9709 1.5034 1.5094 0.9673 0.9669 0.9742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.4558 109.7394 108.0316 107.2825 112.7434 110.5504 123.4932 115.195 112.3793 109.0206 109.0048 105.2852 109.811 105.0554 108.9618 108.6886 110.9604 105.3449 110.9346 100.4663 105.5598 111.4867 111.5611 105.762 100.7587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 8 3 1 1 22 8 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.1902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.9444 179.4331 169.6807 171.1225 178.2867 175.9005 180.3074 178.0358 180.0359 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 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -38.3799 79.258 -157.4407 65.2474 -169.0754 -54.5845 71.0928 -174.6623 -48.985 -84.623 30.9295 26.704 -88.9298 -99.0133 145.3529 -99.8338 143.2668 145.4347 28.5352 -6.082 104.0435 109.0707 -140.8038 113.5187 3.2623 -131.9776 117.766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00103 0.00147 0.00197 0.00239 0.00264 0.00751 0.00887 0.01037 0.01192 0.01294 0.01417 0.01542 0.01871 0.02018 0.02263 0.02355 0.02424 0.02734 0.02806 0.02962 0.03028 0.03527 0.03695 0.03819 0.03953 0.04279 0.04510 0.04815 0.05134 0.05501 0.06226 0.06760 0.07656 0.07782 0.08262 0.08426 0.08795 0.08891 0.09103 0.09678 0.11054 0.13562 0.16884 0.19392 0.24395 0.26384 0.29083 0.30791 0.34355 0.34470 0.35796 0.38582 0.44510 0.48182 0.48797 0.50790 0.52025 0.52165 0.52200 0.52222 0.52444 0.81028 0.82167 Angle between quadratic step and forces= 65.19 degrees. 1 2 0.00033063 0.00000006 0.00000005 0.00000001 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 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 2.67271 2.69003 2.70393 2.73836 3.23246 2.72702 1.82536 1.99368 1.86229 1.83974 1.82772 1.82708 1.94385 1.95375 2.87476 1.95912 1.83473 2.84110 2.85244 1.82793 1.82715 1.84094 1.89291 1.91531 1.88551 1.87243 1.96774 1.92947 2.15536 2.01053 1.96139 1.90277 1.90249 1.83757 1.91656 1.83356 1.90174 1.89697 1.93662 1.83862 1.93617 1.75347 1.84237 1.94581 1.94711 1.84590 1.75857 3.04019 2.91373 3.13170 2.96149 2.98665 3.11169 3.07004 3.14696 3.10731 3.14222 -0.66985 1.38331 -2.74786 1.13878 -2.95092 -0.95268 1.24080 -3.04843 -0.85495 -1.47695 0.53982 0.46607 -1.55212 -1.72811 2.53689 -1.74243 2.50048 2.53831 0.49803 -0.10615 1.81590 1.90364 -2.45749 1.98127 0.05694 -2.30344 2.05540 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 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 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00007 -0.00005 -0.00008 0.00035 0.00063 0.00000 -0.00023 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00004 -0.00007 0.00011 0.00001 -0.00037 -0.00017 -0.00000 -0.00000 -0.00000 -0.00004 -0.00002 -0.00001 -0.00002 0.00003 0.00006 0.00009 0.00002 -0.00006 -0.00013 0.00003 -0.00001 -0.00007 -0.00005 -0.00006 0.00001 -0.00011 -0.00001 -0.00007 0.00002 0.00002 0.00023 -0.00028 0.00001 0.00024 -0.00016 -0.00020 -0.00000 0.00007 -0.00009 0.00002 -0.00020 0.00000 -0.00006 0.00008 -0.00033 -0.00040 -0.00034 -0.00016 -0.00038 -0.00012 -0.00034 -0.00015 -0.00037 0.00007 -0.00001 0.00003 0.00012 0.00023 0.00031 0.00008 0.00020 0.00011 0.00022 0.00037 0.00047 0.00035 0.00046 -0.00005 -0.00010 -0.00012 -0.00017 0.00008 0.00007 -0.00005 -0.00008 0.00035 0.00063 0.00000 -0.00023 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00004 -0.00007 0.00011 0.00001 -0.00037 -0.00017 -0.00000 -0.00000 -0.00000 -0.00004 -0.00002 -0.00001 -0.00002 0.00003 0.00006 0.00009 0.00002 -0.00006 -0.00013 0.00003 -0.00001 -0.00007 -0.00005 -0.00006 0.00001 -0.00011 -0.00001 -0.00007 0.00002 0.00002 0.00023 -0.00028 0.00001 0.00024 -0.00016 -0.00020 -0.00000 0.00007 -0.00009 0.00002 -0.00020 0.00000 -0.00006 0.00008 -0.00033 -0.00040 -0.00034 -0.00016 -0.00038 -0.00012 -0.00034 -0.00015 -0.00037 0.00007 -0.00001 0.00003 0.00012 0.00023 0.00031 0.00008 0.00020 0.00011 0.00022 0.00037 0.00047 0.00035 0.00046 -0.00005 -0.00010 -0.00012 -0.00017 2.67279 2.69010 2.70388 2.73829 3.23281 2.72765 1.82536 1.99345 1.86226 1.83974 1.82772 1.82709 1.94387 1.95379 2.87469 1.95924 1.83474 2.84073 2.85227 1.82793 1.82714 1.84094 1.89287 1.91530 1.88550 1.87241 1.96777 1.92953 2.15546 2.01055 1.96133 1.90264 1.90253 1.83757 1.91650 1.83351 1.90168 1.89698 1.93651 1.83861 1.93611 1.75349 1.84239 1.94604 1.94683 1.84590 1.75881 3.04004 2.91353 3.13170 2.96156 2.98657 3.11171 3.06985 3.14696 3.10725 3.14230 -0.67018 1.38291 -2.74820 1.13862 -2.95130 -0.95280 1.24047 -3.04859 -0.85532 -1.47688 0.53981 0.46611 -1.55200 -1.72788 2.53720 -1.74235 2.50068 2.53842 0.49826 -0.10578 1.81638 1.90400 -2.45703 1.98122 0.05684 -2.30356 2.05524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001020 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.069116e-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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4143 1.4235 1.4309 1.4491 1.7105 1.4431 0.9659 1.055 0.9855 0.9735 0.9672 0.9669 1.0286 1.0339 1.5213 1.0367 0.9709 1.5034 1.5094 0.9673 0.9669 0.9742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.4558 109.7394 108.0316 107.2825 112.7434 110.5504 123.4932 115.195 112.3793 109.0206 109.0048 105.2852 109.811 105.0554 108.9618 108.6886 110.9604 105.3449 110.9346 100.4663 105.5598 111.4867 111.5611 105.762 100.7587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 11 13 11 5 4 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 22 8 3 1 1 22 8 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.1902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.9444 179.4331 169.6807 171.1225 178.2867 175.9005 180.3074 178.0358 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 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -38.3799 79.258 -157.4407 65.2474 -169.0754 -54.5845 71.0928 -174.6623 -48.985 -84.623 30.9295 26.704 -88.9298 -99.0133 145.3529 -99.8338 143.2668 145.4347 28.5352 -6.082 104.0435 109.0707 -140.8038 113.5187 3.2623 -131.9776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 663.5941631696 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) -0.0202849014 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.414336 0.000000 1.423505 2.302484 0.000000 1.430861 2.326951 2.298684 0.000000 1.449080 2.317107 2.391894 2.367040 0.000000 2.441863 2.880826 2.876341 3.683298 1.443077 0.000000 2.770313 2.994406 3.314636 1.710545 3.970570 5.184661 0.000000 3.023874 1.871848 3.718701 3.231284 4.086299 4.725653 2.826445 0.000000 5.791246 6.010079 5.563374 4.904411 7.126180 8.182571 3.505449 5.385439 0.000000 4.291908 4.706093 3.321272 5.509620 4.308875 3.472809 6.610973 6.222863 8.418605 0.000000 3.613513 3.549168 4.088407 2.678231 4.857223 6.012093 0.985479 2.822909 3.034106 7.310041 0.000000 4.101204 4.118825 4.237332 3.245882 5.444607 6.529049 1.639968 3.409651 2.074208 7.353010 1.028642 0.000000 3.345402 3.597520 3.500267 4.666409 2.494688 1.055011 6.104816 5.379353 8.964976 3.043739 6.895285 7.356465 0.000000 3.338730 3.577282 3.090240 4.721565 2.889490 1.660138 6.035612 5.300101 8.596776 2.064831 6.787359 7.116326 1.036724 0.000000 3.575637 3.107991 4.136057 2.984049 4.825913 5.836885 1.605388 1.939101 3.710052 7.183136 1.033879 1.687568 6.652800 6.543686 0.000000 3.776459 3.678913 4.100824 5.114668 2.988560 1.649656 6.440717 5.302895 9.396387 3.654237 7.156384 7.677978 0.970899 1.631714 6.785190 0.000000 5.114755 5.218795 4.852272 4.393790 6.506738 7.479066 3.012951 4.572478 0.967187 7.660006 2.549861 1.521258 8.218207 7.817130 3.061153 8.608793 0.000000 5.686077 5.579490 5.413056 5.096082 7.115260 8.002388 3.655463 4.679791 1.538267 8.052954 3.035833 2.073989 8.686063 8.241904 3.284949 9.002694 0.967297 0.000000 3.815308 2.803233 4.438434 3.742308 4.946350 5.673750 2.876835 0.973546 4.975133 7.051829 2.535964 3.065256 6.346831 6.243863 1.509446 6.274895 4.205186 4.185182 0.000000 4.357460 3.290917 5.177162 4.228072 5.311208 6.052454 3.415784 1.545205 5.638500 7.764900 3.045235 3.720596 6.739783 6.760571 2.069408 6.572886 4.952059 4.919136 0.966885 0.000000 3.619246 3.843891 2.802011 4.927740 3.719426 2.886769 5.984395 5.339820 8.003171 0.966851 6.651176 6.767059 2.529865 1.503444 6.432883 3.023948 7.197140 7.553548 6.192159 6.873336 0.000000 2.884829 3.269130 1.877246 4.096647 3.253921 2.803423 5.098277 4.747668 7.062721 1.547756 5.776735 5.857124 2.811627 1.938090 5.636698 3.397377 6.277861 6.683163 5.558361 6.292453 0.974183 0.000000 2.024529 3.169982 2.713837 2.529926 0.965937 1.980930 4.237652 4.870134 7.260867 4.555912 5.191388 5.734868 2.949367 3.353466 5.336597 3.603734 6.737536 7.439631 5.668746 6.045777 4.144637 3.651520 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:-.5835,-.263,-.5968;-.3318,-.9492,.6141;-.7426,1.1213,-.3056;.5458,-.3874,-1.4666;-1.7617,-.8463,-1.2063;-2.9878,-.6695,-.4661;2.1665,-.3431,-.9214;1.235,-1.4561,1.504;4.7362,2.0253,-.6465;-3.5325,2.4917,.8645;3.021,-.4695,-.4469;3.4412,.4511,-.2626;-3.8534,-.4341,.0893;-3.6247,.4482,.5833;2.7716,-.926,.4466;-4.0038,-1.1302,.7492;4.0492,1.8202,.0026;4.494,1.8403,.8613;2.186,-1.5514,1.6894;2.3506,-2.5037,1.7179;-3.0522,1.7094,1.168;-2.1869,1.7405,.7214;-1.8951,-.5425,-2.1135; 1.2903549 0.4080145 0.3869161 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= 2.36D-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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016899301756 -784.016899302 1 7.814130574192e+02 -3.173539507328e+03 9.445239912159e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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= 1415577600 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= 2.79D+01 9.50D-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= 1.51D+00 1.37D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.62D-02 1.48D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.07D-05 6.91D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.13D-08 3.31D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.16D-10 8.29D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.05D-13 2.83D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.05D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 399 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.042 2.188 78.547 -1.808 -0.250 76.241 75.434 1.557 74.544 -1.735 -1.128 73.622 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3416.400S Wed Jun 28 21:22:23 2023 -24.66038 -24.65533 -24.65222 -19.19592 -19.19311 -19.15668 -19.15211 -19.15180 -19.13902 -6.86919 -1.21089 -1.17005 -1.16437 -1.09715 -1.09620 -1.04357 -1.03905 -1.03724 -1.02467 -0.60206 -0.59468 -0.58989 -0.58321 -0.58042 -0.56068 -0.55566 -0.55227 -0.53604 -0.51330 -0.50869 -0.45766 -0.44924 -0.43431 -0.43036 -0.42617 -0.41973 -0.41374 -0.40277 -0.39894 -0.39797 -0.38295 -0.37653 -0.35726 -0.35113 -0.34831 -0.34025 -0.00869 0.00982 0.02525 0.02584 0.04802 0.07433 0.07744 0.08472 0.10832 0.11489 0.12112 0.12802 0.13468 0.13862 0.14612 0.14800 0.15654 0.16252 0.16698 0.17171 0.17603 0.17748 0.18971 0.19153 0.19635 0.20365 0.20973 0.21722 0.22011 0.22625 0.23708 0.25245 0.26184 0.26237 0.26732 0.26865 0.27512 0.27773 0.28416 0.29474 0.30062 0.31262 0.31861 0.33078 0.33494 0.33907 0.35730 0.36367 0.36995 0.38838 0.40947 0.41912 0.43795 0.46378 0.47349 0.48324 0.48824 0.49552 0.50385 0.50793 0.51566 0.52228 0.52592 0.53926 0.54669 0.56197 0.58317 0.59171 0.60844 0.62189 0.64357 0.65448 0.66828 0.75019 0.88573 0.90944 0.92096 0.92402 0.93642 0.94541 0.95409 0.98129 0.98860 0.99694 1.00392 1.00837 1.03349 1.04081 1.05352 1.06352 1.07785 1.08300 1.10235 1.16407 1.17845 1.19120 1.20015 1.21441 1.24734 1.25922 1.28225 1.28467 1.30190 1.30398 1.31543 1.34335 1.35770 1.36694 1.37514 1.38022 1.40590 1.41058 1.41624 1.42806 1.43268 1.43628 1.45178 1.45561 1.46279 1.50247 1.54389 1.57488 1.58515 1.59077 1.60343 1.62491 1.64271 1.64799 1.68487 1.71175 1.72273 1.74691 1.79402 1.83621 1.85803 1.87018 1.92434 1.94378 1.96068 1.98867 1.99796 1.99974 2.01571 2.03295 2.04832 2.10685 2.13102 2.17161 2.19737 2.20418 2.23643 2.26650 2.29541 2.35833 2.37486 2.39982 2.45533 2.55507 2.56211 2.57055 2.59806 2.61977 2.67077 2.68292 2.70236 2.72585 2.77024 2.78217 2.79908 2.80895 3.10013 3.10796 3.11693 3.12247 3.12882 3.13258 3.18453 3.19668 3.21657 3.25302 3.26170 3.27721 3.27994 3.28151 3.31408 3.32489 3.46686 3.48085 3.49959 3.65094 3.68680 3.70392 3.77037 3.78318 3.79368 3.81379 3.81642 3.81864 3.82718 3.83748 3.84365 3.84995 3.86482 3.86915 3.88855 3.90656 3.91399 3.94016 3.96783 4.07827 4.20458 4.22611 4.35762 4.63300 4.66936 4.94443 4.95211 4.95334 5.02217 5.09595 5.10642 5.25037 5.33837 5.34635 5.36578 5.51945 5.57834 5.60327 5.61374 5.65596 5.67862 5.75082 5.76263 6.29218 6.30038 6.35744 6.40079 6.44377 6.49950 6.56259 6.62261 6.65510 14.53496 49.82786 49.83414 49.86606 49.87727 49.88993 49.93346 66.81728 66.82838 66.83911 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 1.032330 -0.462817 -0.463563 -0.473696 -0.806737 0.563255 0.404294 0.369285 0.345495 0.341988 -0.637033 0.563473 -0.583828 0.516762 0.511245 0.368515 -0.644406 0.341211 -0.664274 0.340262 -0.649264 0.344165 0.343338 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 1.032330 -0.462817 -0.463563 -0.473696 -0.463399 0.841979 0.864704 0.042300 0.045273 0.036889 1.00000 6.79075148e-01 2.29687181e-01 3.60636086e-01 8.00421950e+01 2.18820181e+00 7.85466495e+01 -1.80761164e+00 -2.50034730e-01 7.62411013e+01 -0.0004 0.0012 0.0014 15.9318 17.1856 21.0036 27.1551 36.5464 43.5311 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 -784.0168993 2.011E-9 1.131E-5 0.172425 0.1907432 -783.8261561 -783.8252119 -783.8919682 21.5947454,1.9560265,-23.5507718,21.6515705,10.9114829,4.8395878 C01 [X(B1F3H13O6)] 0.4678488 0.407443 0.5089847 2.4402749 0.0941136 0.0656093 0.0241374 2.3129355 0.1011539 0.0883019 0.0879897 2.2802067 -0.8483641 0.1343718 -0.290719 0.1719213 -0.7863406 0.2742536 -0.3329201 0.2742038 -1.0242207 -0.9925878 0.2359814 0.2159108 0.2784091 -0.9581048 -0.2259146 0.2420302 -0.2204385 -0.7644778 -1.2871537 -0.3916377 0.126873 -0.409321 -0.7975904 0.0826749 0.1413735 0.0965494 -0.7619856 -1.3940733 -0.3945981 -0.0064136 -0.4260542 -1.0459409 -0.2034857 -0.0311489 -0.1953303 -1.126646 1.3644551 0.5261501 -0.4889123 0.5251171 0.6226113 -0.2532355 -0.5386248 -0.2738096 0.6519069 0.8222846 0.1857662 0.2099 0.1651644 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-0.000002105 -0.000008515 -0.000018243 0.000007971 -0.000004187 -0.000009982 -0.000002974 0.000006049 0.000013353 -0.000007764 0.000006335 0.000012710 0.000000659 -0.000002584 0.000004770 -0.000005848 0.000004435 0.000025353 0.000006511 0.000001412 -0.000026307 0.000008418 0.000007031 -0.000027759 -0.000003045 0.000006988 0.000003086 -0.000006216 0.000002242 0.000016395 0.000006950 0.000018349 -0.000001231 -0.000002606 0.000014746 0.000002718 -0.000003159 -0.000014620 0.000005979 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:-.3262,-.3139,-.7149;.1918,-1.1117,.3318;-1.1522,.6959,-.1453;.7455,.3469,-1.3946;-1.0479,-1.1808,-1.6246;-2.2255,-1.8062,-1.0729;2.1189,.9833,-.5978;1.7776,-1.0601,1.325;3.1884,4.0898,.6243;-4.2904,.2304,.8373;2.9104,1.1407,-.0322;2.8196,2.0586,.423;-3.1121,-2.1639,-.6268;-3.3606,-1.4532,.086;2.8892,.3923,.6807;-2.9225,-3.003,-.1766;2.6702,3.4182,1.0889;3.0213,3.4021,1.9901;2.647,-.7512,1.6358;3.2562,-1.4841,1.4726;-3.498,-.2897,1.0281;-2.7456,.2616,.7471;-1.2848,-.7344,-2.4478; 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:-.3262,-.3139,-.7149;.1918,-1.1117,.3318;-1.1522,.6959,-.1453;.7455,.3469,-1.3946;-1.0479,-1.1808,-1.6246;-2.2255,-1.8062,-1.0729;2.1189,.9833,-.5978;1.7776,-1.0601,1.325;3.1884,4.0898,.6243;-4.2904,.2304,.8373;2.9104,1.1407,-.0322;2.8196,2.0586,.423;-3.1122,-2.1639,-.6268;-3.3606,-1.4532,.086;2.8892,.3923,.6807;-2.9225,-3.003,-.1766;2.6702,3.4182,1.0889;3.0213,3.4021,1.9901;2.647,-.7512,1.6358;3.2562,-1.4841,1.4726;-3.498,-.2897,1.0281;-2.7456,.2616,.7471;-1.2848,-.7344,-2.4478; 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/ CONF30 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 46 663.5941631696 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) -0.0202849014 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414336 0.000000 1.423505 2.302484 0.000000 1.430861 2.326951 2.298684 0.000000 1.449080 2.317107 2.391894 2.367040 0.000000 2.441863 2.880826 2.876341 3.683298 1.443077 0.000000 2.770313 2.994406 3.314636 1.710545 3.970570 5.184661 0.000000 3.023874 1.871848 3.718701 3.231284 4.086299 4.725653 2.826445 0.000000 5.791246 6.010079 5.563374 4.904411 7.126180 8.182571 3.505449 5.385439 0.000000 4.291908 4.706093 3.321272 5.509620 4.308875 3.472809 6.610973 6.222863 8.418605 0.000000 3.613513 3.549168 4.088407 2.678231 4.857223 6.012093 0.985479 2.822909 3.034106 7.310041 0.000000 4.101204 4.118825 4.237332 3.245882 5.444607 6.529049 1.639968 3.409651 2.074208 7.353010 1.028642 0.000000 3.345402 3.597520 3.500267 4.666409 2.494688 1.055011 6.104816 5.379353 8.964976 3.043739 6.895285 7.356465 0.000000 3.338730 3.577282 3.090240 4.721565 2.889490 1.660138 6.035612 5.300101 8.596776 2.064831 6.787359 7.116326 1.036724 0.000000 3.575637 3.107991 4.136057 2.984049 4.825913 5.836885 1.605388 1.939101 3.710052 7.183136 1.033879 1.687568 6.652800 6.543686 0.000000 3.776459 3.678913 4.100824 5.114668 2.988560 1.649656 6.440717 5.302895 9.396387 3.654237 7.156384 7.677978 0.970899 1.631714 6.785190 0.000000 5.114755 5.218795 4.852272 4.393790 6.506738 7.479066 3.012951 4.572478 0.967187 7.660006 2.549861 1.521258 8.218207 7.817130 3.061153 8.608793 0.000000 5.686077 5.579490 5.413056 5.096082 7.115260 8.002388 3.655463 4.679791 1.538267 8.052954 3.035833 2.073989 8.686063 8.241904 3.284949 9.002694 0.967297 0.000000 3.815308 2.803233 4.438434 3.742308 4.946350 5.673750 2.876835 0.973546 4.975133 7.051829 2.535964 3.065256 6.346831 6.243863 1.509446 6.274895 4.205186 4.185182 0.000000 4.357460 3.290917 5.177162 4.228072 5.311208 6.052454 3.415784 1.545205 5.638500 7.764900 3.045235 3.720596 6.739783 6.760571 2.069408 6.572886 4.952059 4.919136 0.966885 0.000000 3.619246 3.843891 2.802011 4.927740 3.719426 2.886769 5.984395 5.339820 8.003171 0.966851 6.651176 6.767059 2.529865 1.503444 6.432883 3.023948 7.197140 7.553548 6.192159 6.873336 0.000000 2.884829 3.269130 1.877246 4.096647 3.253921 2.803423 5.098277 4.747668 7.062721 1.547756 5.776735 5.857124 2.811627 1.938090 5.636698 3.397377 6.277861 6.683163 5.558361 6.292453 0.974183 0.000000 2.024529 3.169982 2.713837 2.529926 0.965937 1.980930 4.237652 4.870134 7.260867 4.555912 5.191388 5.734868 2.949367 3.353466 5.336597 3.603734 6.737536 7.439631 5.668746 6.045777 4.144637 3.651520 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:-.5835,-.263,-.5968;-.3318,-.9492,.6141;-.7426,1.1213,-.3056;.5458,-.3874,-1.4666;-1.7617,-.8463,-1.2063;-2.9878,-.6695,-.4661;2.1665,-.3431,-.9214;1.235,-1.4561,1.504;4.7362,2.0253,-.6465;-3.5325,2.4917,.8645;3.021,-.4695,-.4469;3.4412,.4511,-.2626;-3.8534,-.4341,.0893;-3.6247,.4482,.5833;2.7716,-.926,.4466;-4.0038,-1.1302,.7492;4.0492,1.8202,.0026;4.494,1.8403,.8613;2.186,-1.5514,1.6894;2.3506,-2.5037,1.7179;-3.0522,1.7094,1.168;-2.1869,1.7405,.7214;-1.8951,-.5425,-2.1135; 1.2903549 0.4080145 0.3869161 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= 2.36D-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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016899301785 -784.016899302 1 7.814130630654e+02 -3.173539506537e+03 9.445239847783e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT66.800S Wed Jun 28 21:22:32 2023 -24.66038 -24.65533 -24.65222 -19.19592 -19.19310 -19.15668 -19.15211 -19.15180 -19.13902 -6.86919 -1.21089 -1.17005 -1.16437 -1.09715 -1.09620 -1.04357 -1.03905 -1.03724 -1.02468 -0.60206 -0.59468 -0.58989 -0.58321 -0.58042 -0.56068 -0.55566 -0.55227 -0.53604 -0.51330 -0.50869 -0.45766 -0.44924 -0.43431 -0.43036 -0.42617 -0.41973 -0.41374 -0.40277 -0.39894 -0.39797 -0.38295 -0.37653 -0.35726 -0.35113 -0.34831 -0.34025 -0.00869 0.00982 0.02525 0.02584 0.04802 0.07433 0.07744 0.08472 0.10832 0.11489 0.12112 0.12802 0.13468 0.13862 0.14612 0.14800 0.15654 0.16252 0.16698 0.17171 0.17603 0.17748 0.18971 0.19153 0.19635 0.20365 0.20973 0.21722 0.22011 0.22625 0.23708 0.25245 0.26184 0.26237 0.26732 0.26865 0.27512 0.27773 0.28416 0.29474 0.30062 0.31262 0.31861 0.33078 0.33494 0.33907 0.35730 0.36367 0.36995 0.38838 0.40947 0.41912 0.43795 0.46378 0.47349 0.48324 0.48824 0.49552 0.50385 0.50793 0.51566 0.52228 0.52592 0.53926 0.54669 0.56197 0.58317 0.59171 0.60844 0.62189 0.64357 0.65448 0.66828 0.75019 0.88573 0.90944 0.92096 0.92402 0.93642 0.94541 0.95409 0.98129 0.98860 0.99694 1.00392 1.00837 1.03349 1.04081 1.05352 1.06352 1.07785 1.08300 1.10235 1.16407 1.17845 1.19120 1.20015 1.21441 1.24734 1.25922 1.28225 1.28467 1.30190 1.30398 1.31543 1.34335 1.35770 1.36694 1.37514 1.38022 1.40590 1.41058 1.41624 1.42806 1.43268 1.43628 1.45178 1.45561 1.46279 1.50247 1.54389 1.57488 1.58515 1.59077 1.60343 1.62491 1.64271 1.64799 1.68487 1.71175 1.72273 1.74691 1.79402 1.83621 1.85803 1.87018 1.92434 1.94378 1.96068 1.98867 1.99796 1.99974 2.01571 2.03295 2.04832 2.10685 2.13102 2.17161 2.19737 2.20418 2.23643 2.26650 2.29541 2.35833 2.37486 2.39982 2.45533 2.55507 2.56211 2.57055 2.59806 2.61977 2.67077 2.68292 2.70236 2.72585 2.77024 2.78217 2.79908 2.80895 3.10013 3.10796 3.11693 3.12247 3.12882 3.13258 3.18453 3.19668 3.21657 3.25302 3.26170 3.27721 3.27994 3.28151 3.31408 3.32489 3.46686 3.48085 3.49959 3.65094 3.68680 3.70392 3.77037 3.78318 3.79368 3.81379 3.81642 3.81864 3.82718 3.83748 3.84365 3.84995 3.86482 3.86915 3.88855 3.90656 3.91399 3.94016 3.96783 4.07827 4.20458 4.22611 4.35762 4.63300 4.66936 4.94443 4.95211 4.95334 5.02217 5.09595 5.10642 5.25037 5.33837 5.34635 5.36578 5.51945 5.57834 5.60327 5.61374 5.65596 5.67862 5.75082 5.76263 6.29218 6.30038 6.35744 6.40079 6.44377 6.49950 6.56259 6.62261 6.65510 14.53496 49.82786 49.83414 49.86606 49.87727 49.88993 49.93346 66.81728 66.82838 66.83911 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 1.032330 -0.462817 -0.463563 -0.473696 -0.806737 0.563255 0.404294 0.369285 0.345495 0.341988 -0.637033 0.563473 -0.583827 0.516762 0.511245 0.368515 -0.644406 0.341211 -0.664274 0.340262 -0.649264 0.344165 0.343338 1.00000 1.7260 0.5838 0.9166 2.0397 26.5691 -41.4555 -56.6561 5.5103 1.2509 -6.0649 50.4166 -17.6080 -32.8086 5.5103 1.2509 -6.0649 110.5878 -0.1295 -20.7753 8.8426 75.5460 24.9094 -0.2078 -4.8106 22.8947 -4.3194 -798.5681 -393.1943 -379.5352 369.3631 -86.9041 -97.1287 -44.5497 31.0904 -16.0174 -156.1103 -388.5088 -127.8848 -47.6048 9.3391 38.0772 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-096 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF30 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0168993 RMSD=2.373e-09 Dipole=0.4678481,0.4074433,0.508984 Quadrupole=21.5947486,1.9560247,-23.5507733,21.6515716,10.911488,4.83959 PG=C01 [X(B1F3H13O6)] 0 -0.3262002056 -0.3139142978 -0.7148717026 0 0.1918278334 -1.1117378037 0.3317754294 0 -1.1521574349 0.6959001885 -0.1452794139 0 0.7455332315 0.3468883557 -1.394643063 0 -1.047858263 -1.1807714537 -1.6245978017 0 -2.2255364919 -1.8062321707 -1.072925076 0 2.1188503367 0.9832548669 -0.5977723137 0 1.7776016285 -1.0601083437 1.3249873992 0 3.1883624813 4.0898234864 0.6243346971 0 -4.2904172062 0.2303666889 0.8372930745 0 2.9104112765 1.140680478 -0.0322477555 0 2.819623635 2.0586057307 0.4230272378 0 -3.1121497063 -2.1638983966 -0.6267860501 0 -3.3606228648 -1.4532363394 0.0859672665 0 2.8891871541 0.3922838303 0.6807448307 0 -2.9225352615 -3.0029563032 -0.1765934726 0 2.6701990348 3.41818499 1.0889409996 0 3.0212981742 3.4020946761 1.9901253466 0 2.646956659 -0.7512262903 1.6358029594 0 3.2561521842 -1.4840977567 1.4725644187 0 -3.4980038978 -0.2896983936 1.0281188709 0 -2.7456061461 0.2616422576 0.7471306173 0 -1.2847928837 -0.7343983384 -2.4477917238 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:-.3262,-.3139,-.7149;.1918,-1.1117,.3318;-1.1522,.6959,-.1453;.7455,.3469,-1.3946;-1.0479,-1.1808,-1.6246;-2.2255,-1.8062,-1.0729;2.1189,.9833,-.5978;1.7776,-1.0601,1.325;3.1884,4.0898,.6243;-4.2904,.2304,.8373;2.9104,1.1407,-.0322;2.8196,2.0586,.423;-3.1122,-2.1639,-.6268;-3.3606,-1.4532,.086;2.8892,.3923,.6807;-2.9225,-3.003,-.1766;2.6702,3.4182,1.0889;3.0213,3.4021,1.9901;2.647,-.7512,1.6358;3.2562,-1.4841,1.4726;-3.498,-.2897,1.0281;-2.7456,.2616,.7471;-1.2848,-.7344,-2.4478; 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/ CONF30 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 46 663.5941631696 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) -0.0202849014 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414336 0.000000 1.423505 2.302484 0.000000 1.430861 2.326951 2.298684 0.000000 1.449080 2.317107 2.391894 2.367040 0.000000 2.441863 2.880826 2.876341 3.683298 1.443077 0.000000 2.770313 2.994406 3.314636 1.710545 3.970570 5.184661 0.000000 3.023874 1.871848 3.718701 3.231284 4.086299 4.725653 2.826445 0.000000 5.791246 6.010079 5.563374 4.904411 7.126180 8.182571 3.505449 5.385439 0.000000 4.291908 4.706093 3.321272 5.509620 4.308875 3.472809 6.610973 6.222863 8.418605 0.000000 3.613513 3.549168 4.088407 2.678231 4.857223 6.012093 0.985479 2.822909 3.034106 7.310041 0.000000 4.101204 4.118825 4.237332 3.245882 5.444607 6.529049 1.639968 3.409651 2.074208 7.353010 1.028642 0.000000 3.345402 3.597520 3.500267 4.666409 2.494688 1.055011 6.104816 5.379353 8.964976 3.043739 6.895285 7.356465 0.000000 3.338730 3.577282 3.090240 4.721565 2.889490 1.660138 6.035612 5.300101 8.596776 2.064831 6.787359 7.116326 1.036724 0.000000 3.575637 3.107991 4.136057 2.984049 4.825913 5.836885 1.605388 1.939101 3.710052 7.183136 1.033879 1.687568 6.652800 6.543686 0.000000 3.776459 3.678913 4.100824 5.114668 2.988560 1.649656 6.440717 5.302895 9.396387 3.654237 7.156384 7.677978 0.970899 1.631714 6.785190 0.000000 5.114755 5.218795 4.852272 4.393790 6.506738 7.479066 3.012951 4.572478 0.967187 7.660006 2.549861 1.521258 8.218207 7.817130 3.061153 8.608793 0.000000 5.686077 5.579490 5.413056 5.096082 7.115260 8.002388 3.655463 4.679791 1.538267 8.052954 3.035833 2.073989 8.686063 8.241904 3.284949 9.002694 0.967297 0.000000 3.815308 2.803233 4.438434 3.742308 4.946350 5.673750 2.876835 0.973546 4.975133 7.051829 2.535964 3.065256 6.346831 6.243863 1.509446 6.274895 4.205186 4.185182 0.000000 4.357460 3.290917 5.177162 4.228072 5.311208 6.052454 3.415784 1.545205 5.638500 7.764900 3.045235 3.720596 6.739783 6.760571 2.069408 6.572886 4.952059 4.919136 0.966885 0.000000 3.619246 3.843891 2.802011 4.927740 3.719426 2.886769 5.984395 5.339820 8.003171 0.966851 6.651176 6.767059 2.529865 1.503444 6.432883 3.023948 7.197140 7.553548 6.192159 6.873336 0.000000 2.884829 3.269130 1.877246 4.096647 3.253921 2.803423 5.098277 4.747668 7.062721 1.547756 5.776735 5.857124 2.811627 1.938090 5.636698 3.397377 6.277861 6.683163 5.558361 6.292453 0.974183 0.000000 2.024529 3.169982 2.713837 2.529926 0.965937 1.980930 4.237652 4.870134 7.260867 4.555912 5.191388 5.734868 2.949367 3.353466 5.336597 3.603734 6.737536 7.439631 5.668746 6.045777 4.144637 3.651520 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:-.5835,-.263,-.5968;-.3318,-.9492,.6141;-.7426,1.1213,-.3056;.5458,-.3874,-1.4666;-1.7617,-.8463,-1.2063;-2.9878,-.6695,-.4661;2.1665,-.3431,-.9214;1.235,-1.4561,1.504;4.7362,2.0253,-.6465;-3.5325,2.4917,.8645;3.021,-.4695,-.4469;3.4412,.4511,-.2626;-3.8534,-.4341,.0893;-3.6247,.4482,.5833;2.7716,-.926,.4466;-4.0038,-1.1302,.7492;4.0492,1.8202,.0026;4.494,1.8403,.8613;2.186,-1.5514,1.6894;2.3506,-2.5037,1.7179;-3.0522,1.7094,1.168;-2.1869,1.7405,.7214;-1.8951,-.5425,-2.1135; 1.2903549 0.4080145 0.3869161 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= 2.36D-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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016899301785 -784.016899302 1 7.814130630654e+02 -3.173539506537e+03 9.445239847783e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT902.500S Wed Jun 28 21:24:40 2023 -24.66038 -24.65533 -24.65222 -19.19592 -19.19310 -19.15668 -19.15211 -19.15180 -19.13902 -6.86919 -1.21089 -1.17005 -1.16437 -1.09715 -1.09620 -1.04357 -1.03905 -1.03724 -1.02468 -0.60206 -0.59468 -0.58989 -0.58321 -0.58042 -0.56068 -0.55566 -0.55227 -0.53604 -0.51330 -0.50869 -0.45766 -0.44924 -0.43431 -0.43036 -0.42617 -0.41973 -0.41374 -0.40277 -0.39894 -0.39797 -0.38295 -0.37653 -0.35726 -0.35113 -0.34831 -0.34025 -0.00869 0.00982 0.02525 0.02584 0.04802 0.07433 0.07744 0.08472 0.10832 0.11489 0.12112 0.12802 0.13468 0.13862 0.14612 0.14800 0.15654 0.16252 0.16698 0.17171 0.17603 0.17748 0.18971 0.19153 0.19635 0.20365 0.20973 0.21722 0.22011 0.22625 0.23708 0.25245 0.26184 0.26237 0.26732 0.26865 0.27512 0.27773 0.28416 0.29474 0.30062 0.31262 0.31861 0.33078 0.33494 0.33907 0.35730 0.36367 0.36995 0.38838 0.40947 0.41912 0.43795 0.46378 0.47349 0.48324 0.48824 0.49552 0.50385 0.50793 0.51566 0.52228 0.52592 0.53926 0.54669 0.56197 0.58317 0.59171 0.60844 0.62189 0.64357 0.65448 0.66828 0.75019 0.88573 0.90944 0.92096 0.92402 0.93642 0.94541 0.95409 0.98129 0.98860 0.99694 1.00392 1.00837 1.03349 1.04081 1.05352 1.06352 1.07785 1.08300 1.10235 1.16407 1.17845 1.19120 1.20015 1.21441 1.24734 1.25922 1.28225 1.28467 1.30190 1.30398 1.31543 1.34335 1.35770 1.36694 1.37514 1.38022 1.40590 1.41058 1.41624 1.42806 1.43268 1.43628 1.45178 1.45561 1.46279 1.50247 1.54389 1.57488 1.58515 1.59077 1.60343 1.62491 1.64271 1.64799 1.68487 1.71175 1.72273 1.74691 1.79402 1.83621 1.85803 1.87018 1.92434 1.94378 1.96068 1.98867 1.99796 1.99974 2.01571 2.03295 2.04832 2.10685 2.13102 2.17161 2.19737 2.20418 2.23643 2.26650 2.29541 2.35833 2.37486 2.39982 2.45533 2.55507 2.56211 2.57055 2.59806 2.61977 2.67077 2.68292 2.70236 2.72585 2.77024 2.78217 2.79908 2.80895 3.10013 3.10796 3.11693 3.12247 3.12882 3.13258 3.18453 3.19668 3.21657 3.25302 3.26170 3.27721 3.27994 3.28151 3.31408 3.32489 3.46686 3.48085 3.49959 3.65094 3.68680 3.70392 3.77037 3.78318 3.79368 3.81379 3.81642 3.81864 3.82718 3.83748 3.84365 3.84995 3.86482 3.86915 3.88855 3.90656 3.91399 3.94016 3.96783 4.07827 4.20458 4.22611 4.35762 4.63300 4.66936 4.94443 4.95211 4.95334 5.02217 5.09595 5.10642 5.25037 5.33837 5.34635 5.36578 5.51945 5.57834 5.60327 5.61374 5.65596 5.67862 5.75082 5.76263 6.29218 6.30038 6.35744 6.40079 6.44377 6.49950 6.56259 6.62261 6.65510 14.53496 49.82786 49.83414 49.86606 49.87727 49.88993 49.93346 66.81728 66.82838 66.83911 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 1.032330 -0.462817 -0.463563 -0.473696 -0.806737 0.563255 0.404294 0.369285 0.345495 0.341988 -0.637033 0.563473 -0.583827 0.516762 0.511245 0.368515 -0.644406 0.341211 -0.664274 0.340262 -0.649264 0.344165 0.343338 1.00000 1.7260 0.5838 0.9166 2.0397 26.5691 -41.4555 -56.6561 5.5103 1.2509 -6.0649 50.4166 -17.6080 -32.8086 5.5103 1.2509 -6.0649 110.5878 -0.1295 -20.7753 8.8426 75.5460 24.9094 -0.2078 -4.8106 22.8947 -4.3194 -798.5681 -393.1943 -379.5352 369.3631 -86.9041 -97.1287 -44.5497 31.0904 -16.0174 -156.1103 -388.5088 -127.8848 -47.6048 9.3391 38.0772 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-096 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF30 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0168993 RMSD=2.373e-09 Dipole=0.4678481,0.4074433,0.508984 Quadrupole=21.5947486,1.9560247,-23.5507733,21.6515716,10.911488,4.83959 PG=C01 [X(B1F3H13O6)] 0 -0.3262002056 -0.3139142978 -0.7148717026 0 0.1918278334 -1.1117378037 0.3317754294 0 -1.1521574349 0.6959001885 -0.1452794139 0 0.7455332315 0.3468883557 -1.394643063 0 -1.047858263 -1.1807714537 -1.6245978017 0 -2.2255364919 -1.8062321707 -1.072925076 0 2.1188503367 0.9832548669 -0.5977723137 0 1.7776016285 -1.0601083437 1.3249873992 0 3.1883624813 4.0898234864 0.6243346971 0 -4.2904172062 0.2303666889 0.8372930745 0 2.9104112765 1.140680478 -0.0322477555 0 2.819623635 2.0586057307 0.4230272378 0 -3.1121497063 -2.1638983966 -0.6267860501 0 -3.3606228648 -1.4532363394 0.0859672665 0 2.8891871541 0.3922838303 0.6807448307 0 -2.9225352615 -3.0029563032 -0.1765934726 0 2.6701990348 3.41818499 1.0889409996 0 3.0212981742 3.4020946761 1.9901253466 0 2.646956659 -0.7512262903 1.6358029594 0 3.2561521842 -1.4840977567 1.4725644187 0 -3.4980038978 -0.2896983936 1.0281188709 0 -2.7456061461 0.2616422576 0.7471306173 0 -1.2847928837 -0.7343983384 -2.4477917238 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:-.3262,-.3139,-.7149;.1918,-1.1117,.3318;-1.1522,.6959,-.1453;.7455,.3469,-1.3946;-1.0479,-1.1808,-1.6246;-2.2255,-1.8062,-1.0729;2.1189,.9833,-.5978;1.7776,-1.0601,1.325;3.1884,4.0898,.6243;-4.2904,.2304,.8373;2.9104,1.1407,-.0322;2.8196,2.0586,.423;-3.1122,-2.1639,-.6268;-3.3606,-1.4532,.086;2.8892,.3923,.6807;-2.9225,-3.003,-.1766;2.6702,3.4182,1.0889;3.0213,3.4021,1.9901;2.647,-.7512,1.6358;3.2562,-1.4841,1.4726;-3.498,-.2897,1.0281;-2.7456,.2616,.7471;-1.2848,-.7344,-2.4478; 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/ CONF30 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 46 663.5941631696 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) -0.0202849014 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414336 0.000000 1.423505 2.302484 0.000000 1.430861 2.326951 2.298684 0.000000 1.449080 2.317107 2.391894 2.367040 0.000000 2.441863 2.880826 2.876341 3.683298 1.443077 0.000000 2.770313 2.994406 3.314636 1.710545 3.970570 5.184661 0.000000 3.023874 1.871848 3.718701 3.231284 4.086299 4.725653 2.826445 0.000000 5.791246 6.010079 5.563374 4.904411 7.126180 8.182571 3.505449 5.385439 0.000000 4.291908 4.706093 3.321272 5.509620 4.308875 3.472809 6.610973 6.222863 8.418605 0.000000 3.613513 3.549168 4.088407 2.678231 4.857223 6.012093 0.985479 2.822909 3.034106 7.310041 0.000000 4.101204 4.118825 4.237332 3.245882 5.444607 6.529049 1.639968 3.409651 2.074208 7.353010 1.028642 0.000000 3.345402 3.597520 3.500267 4.666409 2.494688 1.055011 6.104816 5.379353 8.964976 3.043739 6.895285 7.356465 0.000000 3.338730 3.577282 3.090240 4.721565 2.889490 1.660138 6.035612 5.300101 8.596776 2.064831 6.787359 7.116326 1.036724 0.000000 3.575637 3.107991 4.136057 2.984049 4.825913 5.836885 1.605388 1.939101 3.710052 7.183136 1.033879 1.687568 6.652800 6.543686 0.000000 3.776459 3.678913 4.100824 5.114668 2.988560 1.649656 6.440717 5.302895 9.396387 3.654237 7.156384 7.677978 0.970899 1.631714 6.785190 0.000000 5.114755 5.218795 4.852272 4.393790 6.506738 7.479066 3.012951 4.572478 0.967187 7.660006 2.549861 1.521258 8.218207 7.817130 3.061153 8.608793 0.000000 5.686077 5.579490 5.413056 5.096082 7.115260 8.002388 3.655463 4.679791 1.538267 8.052954 3.035833 2.073989 8.686063 8.241904 3.284949 9.002694 0.967297 0.000000 3.815308 2.803233 4.438434 3.742308 4.946350 5.673750 2.876835 0.973546 4.975133 7.051829 2.535964 3.065256 6.346831 6.243863 1.509446 6.274895 4.205186 4.185182 0.000000 4.357460 3.290917 5.177162 4.228072 5.311208 6.052454 3.415784 1.545205 5.638500 7.764900 3.045235 3.720596 6.739783 6.760571 2.069408 6.572886 4.952059 4.919136 0.966885 0.000000 3.619246 3.843891 2.802011 4.927740 3.719426 2.886769 5.984395 5.339820 8.003171 0.966851 6.651176 6.767059 2.529865 1.503444 6.432883 3.023948 7.197140 7.553548 6.192159 6.873336 0.000000 2.884829 3.269130 1.877246 4.096647 3.253921 2.803423 5.098277 4.747668 7.062721 1.547756 5.776735 5.857124 2.811627 1.938090 5.636698 3.397377 6.277861 6.683163 5.558361 6.292453 0.974183 0.000000 2.024529 3.169982 2.713837 2.529926 0.965937 1.980930 4.237652 4.870134 7.260867 4.555912 5.191388 5.734868 2.949367 3.353466 5.336597 3.603734 6.737536 7.439631 5.668746 6.045777 4.144637 3.651520 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:-.5835,-.263,-.5968;-.3318,-.9492,.6141;-.7426,1.1213,-.3056;.5458,-.3874,-1.4666;-1.7617,-.8463,-1.2063;-2.9878,-.6695,-.4661;2.1665,-.3431,-.9214;1.235,-1.4561,1.504;4.7362,2.0253,-.6465;-3.5325,2.4917,.8645;3.021,-.4695,-.4469;3.4412,.4511,-.2626;-3.8534,-.4341,.0893;-3.6247,.4482,.5833;2.7716,-.926,.4466;-4.0038,-1.1302,.7492;4.0492,1.8202,.0026;4.494,1.8403,.8613;2.186,-1.5514,1.6894;2.3506,-2.5037,1.7179;-3.0522,1.7094,1.168;-2.1869,1.7405,.7214;-1.8951,-.5425,-2.1135; 1.2903549 0.4080145 0.3869161 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= 5.44D-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= 553 553 553 553 553 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.021835174643 -784.055391268624 -0.033556093981 -784.055538270980 -0.000147002357 -784.055685010759 -0.000146739778 -784.055692444450 -0.000007433692 -784.055693245169 -0.000000800719 -784.055693264092 -0.000000018923 -784.055693271761 -0.000000007669 -784.055693271776 -0.000000000015 -784.055693272 9 7.812990328377e+02 -3.173723655422e+03 9.447833699211e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT1225.300S Wed Jun 28 21:27:14 2023 -24.65861 -24.65347 -24.65037 -19.19531 -19.19249 -19.15637 -19.15183 -19.15154 -19.13727 -6.85901 -1.20723 -1.16716 -1.16147 -1.09598 -1.09508 -1.04250 -1.03781 -1.03603 -1.02208 -0.59989 -0.59322 -0.58825 -0.58113 -0.57924 -0.55900 -0.55450 -0.55077 -0.53327 -0.51044 -0.50577 -0.45666 -0.44899 -0.43328 -0.42980 -0.42503 -0.41943 -0.41352 -0.40274 -0.39820 -0.39746 -0.38218 -0.37552 -0.35755 -0.35127 -0.34847 -0.33971 -0.00936 0.00930 0.02457 0.02491 0.04674 0.07216 0.07525 0.08266 0.10574 0.11306 0.11791 0.12562 0.12987 0.13483 0.14493 0.14556 0.14863 0.15839 0.16287 0.16902 0.17346 0.17564 0.18587 0.18678 0.18821 0.20159 0.20582 0.21225 0.21767 0.22248 0.23001 0.24305 0.24878 0.25673 0.25780 0.26345 0.26824 0.27231 0.27861 0.28708 0.29334 0.30029 0.30618 0.31888 0.32889 0.33111 0.34109 0.35381 0.36280 0.36911 0.38883 0.39485 0.40407 0.41922 0.42828 0.43841 0.45095 0.46010 0.47652 0.47781 0.48802 0.49629 0.50006 0.50074 0.50603 0.51037 0.51981 0.53607 0.54663 0.55710 0.56212 0.57337 0.60412 0.61070 0.62124 0.62963 0.63684 0.66189 0.66424 0.67400 0.68588 0.69590 0.69921 0.70652 0.72418 0.73936 0.74550 0.77349 0.78112 0.78980 0.80365 0.80905 0.81988 0.82592 0.83280 0.84876 0.85780 0.86079 0.87111 0.90195 0.90768 0.92600 0.93768 0.94333 0.94564 0.95582 0.98246 0.99051 0.99515 1.00124 1.00741 1.01700 1.02205 1.03260 1.04198 1.04693 1.06050 1.07306 1.08269 1.09075 1.10888 1.11270 1.12405 1.14040 1.14765 1.15689 1.17016 1.17913 1.18387 1.19190 1.19833 1.21491 1.22069 1.22432 1.23523 1.23750 1.24612 1.25352 1.26424 1.28021 1.29090 1.29882 1.30696 1.31913 1.33266 1.33994 1.35272 1.37108 1.37310 1.39023 1.40662 1.41532 1.42499 1.43122 1.44672 1.45517 1.46417 1.47675 1.48703 1.50264 1.51408 1.53216 1.53909 1.54916 1.55636 1.56222 1.58827 1.60287 1.60950 1.61810 1.63180 1.63846 1.65418 1.66239 1.66664 1.68835 1.70358 1.71105 1.73857 1.74688 1.74973 1.77650 1.81333 1.83279 1.84644 1.85596 1.90328 1.93311 1.93631 1.96738 1.98187 2.01153 2.04952 2.07736 2.14685 2.19262 2.22633 2.23102 2.26536 2.28458 2.30484 2.33143 2.36583 2.43829 2.49549 2.55926 2.63516 2.65976 2.66455 2.69732 2.71431 2.73018 2.74138 2.76148 2.76482 2.77035 2.78873 2.82484 2.83366 2.90066 2.90972 2.93925 2.98025 3.00886 3.03566 3.10728 3.13299 3.13874 3.14853 3.16305 3.16950 3.20164 3.22021 3.25726 3.27942 3.28714 3.30556 3.32782 3.33310 3.35349 3.36194 3.37745 3.39905 3.41761 3.42583 3.43891 3.44704 3.45371 3.46653 3.48626 3.50262 3.52559 3.54893 3.56866 3.62178 3.65589 3.70310 3.72439 3.74900 3.77832 3.85633 3.86472 3.90084 3.95916 3.98128 4.00501 4.01077 4.02472 4.07441 4.07978 4.08650 4.11786 4.13566 4.16126 4.18329 4.21523 4.21652 4.28901 4.29942 4.30761 4.31840 4.32610 4.39288 4.53258 4.54473 4.59878 4.61157 4.63155 4.64520 4.65464 4.66737 4.68729 4.71159 4.72557 4.73734 4.74287 4.75611 4.76719 4.81195 4.82079 4.83758 4.86415 4.88400 4.90671 4.91343 4.92711 4.93607 4.97053 4.98337 5.01100 5.02254 5.05286 5.07081 5.08600 5.08751 5.09564 5.09892 5.11912 5.12391 5.14135 5.15059 5.16474 5.18704 5.19458 5.20722 5.22001 5.25573 5.26915 5.28261 5.28734 5.29882 5.32456 5.37189 5.38427 5.39136 5.39736 5.41072 5.41791 5.44088 5.45468 5.47994 5.49126 5.51081 5.57268 5.57507 5.58566 5.59880 5.60850 5.63492 5.64873 5.66152 5.69120 5.71738 5.71764 5.73464 5.73831 5.76269 5.78032 5.84565 5.88591 5.92924 5.94462 6.11983 6.40505 6.44431 6.47808 6.49128 6.56136 6.58807 6.63983 6.64817 6.65170 6.66097 6.66817 6.68992 6.70206 6.71138 6.71592 6.76215 6.78292 6.80365 6.81415 6.86293 6.86913 6.92204 6.94249 6.96774 6.97631 6.98964 7.00414 7.01004 7.01886 7.06297 7.07700 7.11129 7.12757 7.16401 7.20744 7.32518 7.35162 7.38055 7.43305 7.46688 7.67025 8.04875 8.05444 14.35292 14.36122 14.37615 14.38251 14.38569 14.38791 14.38902 14.39643 14.39725 14.40803 14.41480 14.41774 14.43300 14.44487 14.46732 14.47434 14.48219 14.52821 14.64306 14.65871 14.66174 14.66972 14.81236 14.81980 14.90526 14.92732 14.96327 15.04284 15.04540 15.04927 15.99947 19.33335 19.34393 19.35092 19.36669 19.37523 19.39583 19.40536 19.41255 19.46197 19.53117 19.54374 19.56417 19.59022 19.63216 19.63994 49.93938 49.95503 49.98875 50.02962 50.03287 50.15778 66.97280 67.05358 67.06424 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 1.377261 -0.521934 -0.536782 -0.512042 -1.023075 0.703121 0.444156 0.456003 0.314161 0.304767 -0.786692 0.671032 -0.677872 0.639120 0.643443 0.307883 -0.635786 0.309855 -0.770767 0.306987 -0.726587 0.411648 0.302100 1.00000 1.6882 0.5967 0.9725 2.0375 26.8295 -41.3589 -55.9519 5.4467 1.1020 -5.8636 50.3233 -17.8651 -32.4581 5.4467 1.1020 -5.8636 105.6114 0.0264 -19.8372 9.0106 73.7369 25.3222 -0.0190 -4.6146 22.4655 -4.8024 -797.5140 -394.5992 -375.7595 359.7025 -87.4980 -95.3581 -43.9449 30.7959 -15.0505 -157.5996 -382.9761 -127.4788 -46.5901 8.2854 36.2055 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-096 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF30 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0556933 RMSD=7.403e-09 Dipole=0.4516956,0.3986947,0.5287994 Quadrupole=21.5473498,1.7475906,-23.2949404,21.7256426,10.7461555,4.7836067 PG=C01 [X(B1F3H13O6)] 0 -0.3262002056 -0.3139142978 -0.7148717026 0 0.1918278334 -1.1117378037 0.3317754294 0 -1.1521574349 0.6959001885 -0.1452794139 0 0.7455332315 0.3468883557 -1.394643063 0 -1.047858263 -1.1807714537 -1.6245978017 0 -2.2255364919 -1.8062321707 -1.072925076 0 2.1188503367 0.9832548669 -0.5977723137 0 1.7776016285 -1.0601083437 1.3249873992 0 3.1883624813 4.0898234864 0.6243346971 0 -4.2904172062 0.2303666889 0.8372930745 0 2.9104112765 1.140680478 -0.0322477555 0 2.819623635 2.0586057307 0.4230272378 0 -3.1121497063 -2.1638983966 -0.6267860501 0 -3.3606228648 -1.4532363394 0.0859672665 0 2.8891871541 0.3922838303 0.6807448307 0 -2.9225352615 -3.0029563032 -0.1765934726 0 2.6701990348 3.41818499 1.0889409996 0 3.0212981742 3.4020946761 1.9901253466 0 2.646956659 -0.7512262903 1.6358029594 0 3.2561521842 -1.4840977567 1.4725644187 0 -3.4980038978 -0.2896983936 1.0281188709 0 -2.7456061461 0.2616422576 0.7471306173 0 -1.2847928837 -0.7343983384 -2.4477917238