Gaussian 16 GINC-CIBELES2-159 LAMSABHI Optimization 6Agua-BF3 CONF18 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5878,.5727,.3859;.9747,-.1545,1.5063;-.6567,1.1877,.6414;1.5168,1.5161,.0246;.4303,-.4047,-.7537;-.1082,-1.285,-.5242;.1293,-.0037,-1.6362;.5129,3.3038,-1.5372;-1.8307,-1.1648,2.6331;2.1612,-3.3193,.9572;-.3848,.7296,-2.9027;-1.2684,.4847,-3.1858;-.7843,-2.4433,-.0739;-1.4392,-2.1056,.5742;-.4302,1.6746,-2.6313;-.0941,-2.8915,.4591;-2.2623,-1.0477,1.7835;-1.9849,-.1709,1.4933;-.4151,3.184,-1.7612;-.8216,2.9576,-.9181;1.3942,-3.0671,1.4757;1.5193,-2.1316,1.6751; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212274/Gau-7966.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212274/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF18/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF18 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3906 1.4115 1.3724 1.5095 1.0571 1.015 1.4149 1.5512 0.9622 0.9601 0.9595 0.9596 0.9843 0.9813 0.9804 1.8053 1.7422 1.811 0.9644 0.9629 0.9646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 17 21 14 18 18 15 20 20 16 22 22 109.1064 112.5388 107.3746 110.1807 109.0698 108.4785 115.372 115.5705 111.5048 115.1721 104.1264 106.4922 104.3218 102.1732 105.5511 161.5072 158.1319 108.4394 104.3522 101.5354 103.4489 103.4485 103.2942 112.2742 105.2439 97.3859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 5 5 11 5 5 11 6 7 15 6 7 15 13 11 19 13 11 19 10 20 1 10 20 1 -1 -1 -1 -2 -2 -2 176.5982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.3081 165.7693 174.6807 180.9051 181.2286 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 16 6 14 13 13 18 13 13 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 14 16 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 14 14 16 16 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 17 17 21 21 9 18 9 10 22 10 46.2209 178.8057 -71.8817 60.7031 168.0933 -59.3219 -112.6288 2.3107 19.8768 134.8163 35.1626 -73.6512 -99.4758 151.7105 61.3075 -44.5848 -179.512 74.5957 -22.8333 84.4411 24.8532 -83.9734 -78.9647 30.5917 -109.5563 -96.2078 13.6448 -109.8526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 680.6532653689 22 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= 292 RedAO= T EigKep= 2.20D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 42 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00075 0.00186 0.00358 0.00520 0.00743 0.01214 0.01346 0.01582 0.02194 0.02562 0.02615 0.02894 0.03595 0.03999 0.04155 0.04597 0.05128 0.05629 0.06096 0.06513 0.06560 0.07159 0.07588 0.08052 0.08570 0.09604 0.10137 0.11448 0.12830 0.13431 0.13898 0.14660 0.15393 0.15961 0.16053 0.16724 0.22499 0.25004 0.25292 0.26308 0.34927 0.35210 0.38915 0.41889 0.45144 0.49797 0.50375 0.51195 0.51917 0.54618 0.54820 0.54992 0.55251 0.55442 0.55635 0.56094 0.74470 1.03106 1.49365 -7.24574730e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63558 2.72631 2.59441 2.84945 1.98028 1.90557 2.75356 3.01229 1.82092 1.81705 1.81678 1.81745 1.86442 1.85287 1.85178 3.42038 3.30275 3.41778 1.83511 1.83409 1.83377 1.90098 1.99061 1.87572 1.90482 1.88573 1.90325 1.99617 1.98493 1.93921 2.12682 1.84067 1.87484 1.83949 1.83452 1.84574 2.75233 2.72579 2.18571 1.86003 1.79495 1.93700 1.82290 1.76504 2.25668 1.86261 1.74357 3.09817 2.99638 2.84672 3.06063 3.13019 3.15282 0.89527 -3.13428 -1.15354 1.10011 3.06132 -0.96822 -2.28966 -0.18326 -0.04786 2.05854 0.83060 -1.09942 -1.43377 2.91941 1.50514 -0.37442 -2.53833 1.86529 -0.19808 1.73949 0.57453 -1.36655 -2.24269 -0.12603 -2.11665 -2.24974 -0.13184 -2.11790 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -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 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 -0.00005 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00004 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00003 -0.00007 -0.00000 -0.00008 0.00012 0.00001 0.00001 0.00006 0.00013 0.00003 0.00002 -0.00006 0.00000 -0.00004 -0.00005 -0.00002 0.00003 0.00003 0.00002 0.00005 0.00005 0.00004 0.00006 0.00006 0.00005 0.00004 -0.00020 -0.00017 -0.00023 -0.00019 -0.00002 -0.00001 -0.00003 -0.00001 0.00037 0.00029 0.00039 0.00032 -0.00013 -0.00020 0.00014 0.00014 0.00007 0.00016 -0.00009 -0.00004 -0.00013 0.00009 0.00000 0.00003 0.00002 -0.00003 0.00004 -0.00003 -0.00010 0.00016 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00006 -0.00007 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00008 -0.00002 0.00003 0.00002 -0.00004 0.00002 -0.00003 0.00009 -0.00009 0.00004 0.00010 0.00002 -0.00002 0.00008 -0.00010 0.00001 -0.00003 -0.00002 -0.00001 -0.00006 0.00003 0.00008 -0.00008 0.00002 0.00003 0.00002 0.00003 0.00003 0.00004 0.00006 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00008 -0.00009 -0.00018 -0.00019 -0.00013 -0.00017 0.00014 0.00013 0.00005 0.00014 -0.00009 -0.00003 -0.00013 0.00010 0.00003 0.00002 0.00000 -0.00003 0.00005 -0.00004 -0.00015 0.00020 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00003 0.00004 -0.00011 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00000 0.00003 -0.00008 0.00001 0.00004 0.00005 -0.00012 0.00002 -0.00010 0.00021 -0.00008 0.00005 0.00017 0.00016 0.00001 0.00010 -0.00017 0.00001 -0.00007 -0.00008 -0.00003 -0.00003 0.00006 0.00010 -0.00003 0.00007 0.00007 0.00008 0.00009 0.00008 0.00008 -0.00014 -0.00015 -0.00022 -0.00022 -0.00001 -0.00000 -0.00004 -0.00003 0.00028 0.00019 0.00021 0.00012 -0.00026 -0.00037 0.00029 0.00027 0.00012 0.00030 -0.00017 -0.00007 -0.00026 0.00019 2.63560 2.72633 2.59441 2.84942 1.98034 1.90553 2.75342 3.01249 1.82092 1.81704 1.81678 1.81744 1.86441 1.85286 1.85177 3.42036 3.30280 3.41767 1.83511 1.83409 1.83377 1.90096 1.99061 1.87571 1.90481 1.88575 1.90326 1.99613 1.98492 1.93924 2.12674 1.84068 1.87488 1.83954 1.83440 1.84576 2.75222 2.72600 2.18564 1.86007 1.79512 1.93715 1.82292 1.76514 2.25651 1.86262 1.74350 3.09809 2.99635 2.84668 3.06069 3.13029 3.15279 0.89534 -3.13420 -1.15345 1.10019 3.06140 -0.96814 -2.28980 -0.18341 -0.04807 2.05831 0.83059 -1.09942 -1.43381 2.91937 1.50542 -0.37423 -2.53812 1.86541 -0.19834 1.73912 0.57481 -1.36628 -2.24257 -0.12574 -2.11683 -2.24981 -0.13209 -2.11771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.000646 0.000152 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.066094e-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 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3947 1.4427 1.3729 1.5079 1.0479 1.0084 1.4571 1.594 0.9636 0.9615 0.9614 0.9618 0.9866 0.9805 0.9799 1.81 1.7477 1.8086 0.9711 0.9706 0.9704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 17 21 14 18 18 15 20 20 16 22 22 108.918 114.0534 107.4709 109.138 108.0442 109.0482 114.3721 113.7278 111.1083 121.8577 105.4627 107.4203 105.3951 105.1102 105.7532 157.6966 156.1761 125.232 106.5717 102.8431 110.9818 104.4447 101.1294 129.2982 106.7199 99.8994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 5 5 11 5 5 6 7 15 6 7 13 11 19 13 11 10 20 1 10 20 -1 -1 -1 -2 -2 177.512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.6801 163.1049 175.3613 179.3465 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 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 16 6 14 13 13 18 13 13 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 14 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 14 14 16 16 17 17 17 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 17 17 21 21 9 18 9 10 22 51.2951 -179.5808 -66.0927 63.0315 175.4009 -55.4749 -131.1877 -10.5001 -2.742 117.9456 47.5896 -62.9919 -82.1488 167.2696 86.238 -21.4529 -145.4356 106.8734 -11.3493 99.6652 32.918 -78.2976 -128.4966 -7.2213 -121.2754 -128.9003 -7.5537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0220711078 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5878,.5727,.3859;.9747,-.1545,1.5063;-.6567,1.1877,.6414;1.5168,1.5161,.0246;.4303,-.4047,-.7536;-.1082,-1.285,-.5242;.1293,-.0038,-1.6362;.5129,3.3038,-1.5372;-1.8307,-1.1648,2.6331;2.1612,-3.3193,.9572;-.3848,.7296,-2.9027;-1.2684,.4847,-3.1858;-.7843,-2.4433,-.0739;-1.4392,-2.1056,.5742;-.4302,1.6746,-2.6313;-.0941,-2.8915,.4591;-2.2623,-1.0477,1.7835;-1.9849,-.1709,1.4933;-.4151,3.184,-1.7612;-.8216,2.9576,-.9181;1.3943,-3.0671,1.4757;1.5193,-2.1316,1.6751; 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0.000000 1.394687 0.000000 1.442700 2.308950 0.000000 1.372901 2.321828 2.294549 0.000000 1.507865 2.341269 2.388033 2.347287 0.000000 2.162383 2.580272 2.725833 3.281614 1.047920 0.000000 2.124657 3.243145 2.675317 2.599218 1.008382 1.695900 0.000000 3.565453 4.839288 3.249376 2.877573 4.112870 4.949636 3.635970 0.000000 4.294234 4.266315 3.370539 5.535052 4.535208 3.956727 4.936591 6.295907 0.000000 4.462755 3.375095 5.278001 5.444250 4.322221 3.817209 5.284172 8.020517 5.380316 0.000000 3.395248 4.687646 3.537869 3.465257 2.595871 3.162006 1.594035 3.175082 5.793296 6.864568 0.000000 4.150613 5.394151 4.114012 4.375566 3.227318 3.546135 2.254829 3.840591 5.883265 7.330906 0.961752 0.000000 3.362463 3.373693 3.605559 4.624470 2.502785 1.457122 3.044186 6.203003 3.438615 3.473069 4.307459 4.443830 0.000000 3.454877 3.502652 3.302662 4.785626 2.902950 1.960395 3.373432 6.095338 2.491711 3.960181 4.499964 4.581230 0.980498 0.000000 3.328904 4.707757 3.201841 3.237658 2.966028 3.619421 2.086371 2.277974 5.700326 7.267708 0.986611 1.570514 4.789940 4.821431 0.000000 3.536030 3.151167 3.953506 4.805418 2.900085 1.956492 3.649830 6.737314 3.683313 2.529407 5.064600 5.304464 0.979917 1.563113 5.522758 0.000000 3.655856 3.844049 2.790425 4.907393 3.708484 3.131507 4.033354 5.643477 0.961539 5.159412 4.865312 4.942936 2.742495 1.809989 4.832528 3.179901 0.000000 2.898260 3.216477 1.867059 4.071723 3.244113 2.923744 3.576600 4.801902 1.549269 5.159632 4.424018 4.657116 2.989699 2.236179 4.261972 3.394882 0.971101 0.000000 3.414554 4.737059 2.842010 3.100404 3.796620 4.494902 3.250825 0.963590 5.601106 7.790098 2.706957 3.229027 5.634169 5.445378 1.747741 6.255760 4.917402 4.143048 0.000000 2.725794 3.962064 1.933730 2.657102 3.347623 3.970082 3.030907 1.528747 4.773991 7.061246 2.962891 3.527507 5.041834 4.779977 2.156720 5.591483 4.144027 3.300051 0.970560 0.000000 3.817353 2.792160 4.466146 4.941206 3.726884 3.142128 4.686951 7.357433 4.430213 0.961397 6.251311 6.688174 2.733835 3.091623 6.597865 1.808609 4.202511 4.212698 7.058504 6.295654 0.000000 3.045918 1.882212 3.795667 4.093029 3.241143 2.897143 4.242695 6.605380 4.366870 1.550073 5.820428 6.366340 2.927092 3.225554 6.070214 2.194577 4.094291 3.882104 6.387414 5.610935 0.970387 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2217,.9718,.2272;1.0147,1.525,.5592;-.5794,-.0071,1.2249;-1.2347,1.8918,.1158;-.0588,.2573,-1.0907;.7456,-.4135,-1.1223;-.9059,-.1755,-1.4251;-3.7324,.6,.7267;1.6217,-2.363,2.2075;4.1092,1.3583,-.7779;-2.3283,-.8223,-1.7404;-2.4185,-1.7371,-2.0231;1.8965,-1.3045,-1.0526;1.7901,-1.802,-.2144;-2.8551,-.7155,-.9131;2.6677,-.7156,-.9164;1.1065,-2.2231,1.4078;.5089,-1.4796,1.5898;-3.3592,-.2881,.7049;-2.5019,-.2015,1.1515;3.5517,.7372,-.3007;2.8068,1.2472,.0554; 1.1234752 0.5902937 0.5347514 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.07D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 1.03214202e-01 -3.08185881e-01 -1.92636678e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001412807 -0.001586733 -0.002057881 0.002063106 -0.008024307 0.005277032 -0.009235606 0.002474573 -0.000601169 0.004050835 0.006603935 -0.004321270 -0.000088988 -0.001766385 -0.002503055 0.001479906 0.003201219 -0.000073129 0.001147980 -0.000994771 0.003589047 0.003757476 0.001108678 0.001415715 0.000500982 -0.000297979 0.003738389 0.003437415 -0.001756013 -0.000692878 0.001644854 -0.000764678 -0.000632197 -0.002518269 -0.000717693 -0.002295189 -0.001021061 -0.001979416 -0.000425215 -0.001367904 -0.000660395 0.000836583 -0.000940622 0.002425041 -0.000349171 -0.000267882 -0.001406785 0.000681031 -0.001178479 -0.003146140 -0.002401021 0.002097670 0.005601304 -0.001398782 -0.000612109 -0.001121526 -0.002925193 -0.001568487 -0.001182808 0.004608506 -0.003449327 -0.001881659 -0.000824310 0.000655704 0.005872540 0.001354156 0.009235606 0.002850023 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549167678717 -783.549168142911 -0.000000464194 -783.549168144848 -0.000000001937 -783.549168147643 -0.000000002796 -783.549168147822 -0.000000000179 -783.549168147829 -0.000000000007 -783.549168148 6 7.811828849149e+02 -3.226727479506e+03 9.782811533048e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT17678.700S Fri Sep 30 02:14:30 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.901878 -0.382542 -0.411675 -0.360723 -0.928984 0.553751 0.555599 0.263007 0.258444 0.256813 -0.674617 0.274375 -0.763913 0.415535 0.397679 0.396458 -0.538546 0.280476 -0.511630 0.272930 -0.534299 0.279985 -0.00000 -24.66645 -24.66044 -24.64917 -19.17654 -19.15206 -19.14932 -19.14914 -19.14850 -19.14109 -6.87992 -1.21734 -1.17622 -1.17023 -1.07783 -1.04721 -1.04297 -1.03812 -1.03226 -1.02368 -0.60559 -0.60055 -0.57053 -0.56798 -0.56600 -0.55833 -0.55102 -0.53785 -0.51767 -0.50798 -0.45498 -0.44940 -0.43810 -0.42935 -0.42057 -0.41829 -0.40983 -0.40621 -0.39766 -0.38903 -0.38490 -0.37939 -0.34997 -0.34899 -0.34287 -0.34134 -0.33495 -0.01738 0.00122 0.01721 0.02454 0.05669 0.05931 0.07928 0.09081 0.10118 0.10837 0.11439 0.12697 0.13703 0.13821 0.14560 0.14776 0.15600 0.16092 0.17098 0.17570 0.17930 0.18351 0.19227 0.20161 0.21154 0.21661 0.22357 0.22821 0.24134 0.24589 0.25098 0.25543 0.25814 0.26300 0.27482 0.28239 0.28376 0.29396 0.29986 0.30299 0.31582 0.32524 0.32902 0.34185 0.35000 0.35334 0.37365 0.37858 0.38224 0.40264 0.41916 0.45145 0.45726 0.46788 0.48166 0.48879 0.50204 0.50525 0.51199 0.53263 0.54219 0.55503 0.55911 0.56650 0.57846 0.58825 0.60756 0.62784 0.64076 0.66838 0.67431 0.75891 0.90731 0.92204 0.93000 0.95001 0.96728 0.96986 0.97684 0.98286 0.99412 1.00771 1.01446 1.02176 1.03483 1.05128 1.06294 1.07434 1.08259 1.09718 1.10865 1.16375 1.21668 1.22527 1.22807 1.24163 1.24968 1.27553 1.29921 1.30304 1.31665 1.32427 1.33789 1.35200 1.36381 1.38251 1.38576 1.39778 1.40234 1.41109 1.42409 1.42774 1.44595 1.45472 1.46341 1.47662 1.49276 1.51212 1.54004 1.56299 1.58761 1.59919 1.61398 1.63452 1.66224 1.67397 1.70097 1.71771 1.74150 1.74707 1.75759 1.80467 1.86017 1.92649 1.98929 1.99318 1.99639 2.01090 2.02496 2.03500 2.10312 2.15979 2.19597 2.23702 2.24797 2.25832 2.26437 2.29323 2.32643 2.36869 2.39810 2.42560 2.45380 2.46498 2.49440 2.57942 2.64668 2.64953 2.66568 2.70317 2.71645 2.75794 2.82264 2.87034 3.07142 3.07705 3.09433 3.09966 3.10463 3.13140 3.15627 3.16763 3.19237 3.19627 3.23077 3.26363 3.28306 3.28999 3.29917 3.30985 3.32512 3.43948 3.60014 3.65862 3.68959 3.69265 3.70946 3.76534 3.78062 3.79369 3.80336 3.81022 3.83458 3.84212 3.86242 3.87029 3.87834 3.88948 3.90053 3.90524 3.90861 3.94261 3.97588 4.07138 4.23369 4.25472 4.37857 4.62890 4.66430 4.94644 4.96427 4.97811 4.99234 5.00407 5.07812 5.32426 5.34444 5.36271 5.36975 5.38048 5.50772 5.59870 5.61350 5.63381 5.63639 5.64535 5.78356 6.30374 6.32617 6.37099 6.37858 6.42726 6.45820 6.53951 6.61762 6.67430 14.54195 49.85190 49.85312 49.86530 49.88418 49.91783 49.94932 66.82057 66.82815 66.84576 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 B F F F O H H H H H O H O H H H O H O H O H 0.901916 -0.375107 -0.439708 -0.334274 -0.863132 0.564139 0.523268 0.258610 0.278011 0.284430 -0.663043 0.276765 -0.714740 0.388499 0.391182 0.376581 -0.579673 0.278411 -0.542585 0.288491 -0.596449 0.298408 -0.00000 3.72326284e-01 -4.39171803e-01 1.25278768e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9464 -1.1163 0.3184 1.4977 -51.8115 -62.1305 -57.8894 4.7703 1.1612 -1.6951 5.4656 -4.8533 -0.6123 4.7703 1.1612 -1.6951 17.8445 1.1001 22.2600 6.4782 30.3615 -10.1611 8.9037 -12.6812 -1.8746 -31.9404 -1385.5459 -626.9251 -409.9781 28.0497 -57.0265 42.5764 1.5080 25.3332 -21.4851 -275.8424 -314.2585 -137.2764 -8.7041 36.4369 1.5935 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5491681 4.886E-9 8.105E-6 -1.9421003,0.1534611,1.7886391,-4.2213428,0.7639958,-2.8073479 C01 [X(B1F3H12O6)] -0.4077106 -0.350137 0.2415981 0.000006177 -0.000031697 0.000004181 -0.000004076 0.000000120 -0.000003214 -0.000013004 0.000007699 0.000006735 0.000004269 0.000013424 -0.000004288 -0.000001389 0.000017321 -0.000013189 -0.000001665 -0.000009535 0.000009185 0.000011314 -0.000010967 0.000013727 -0.000001270 0.000001425 0.000001980 -0.000002225 -0.000004267 -0.000004742 0.000000633 -0.000000342 -0.000000669 -0.000012534 0.000016680 -0.000008278 0.000006086 -0.000005420 0.000001343 -0.000004442 0.000000464 0.000014068 0.000005871 -0.000008424 -0.000012012 0.000001674 -0.000009675 -0.000005747 0.000008446 0.000008698 -0.000004439 0.000005452 0.000007898 0.000006561 -0.000005087 0.000000032 -0.000002397 0.000000321 -0.000004526 -0.000003570 -0.000000093 0.000003943 0.000000639 -0.000004164 0.000005153 0.000003518 -0.000000292 0.000001994 0.000000611 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9266,.4723,.1602;1.5294,-.2676,1.1772;-.3006,1.0423,.6608;1.7157,1.4758,-.3448;.5775,-.4857,-.9507;.0374,-1.3286,-.641;.1386,-.0444,-1.7441;.0202,3.569,-1.3569;-2.5381,-.8515,2.3246;2.0693,-3.5583,1.6979;-.581,.8376,-2.8599;-1.4042,.5607,-3.273;-.697,-2.4613,-.0926;-1.3916,-2.0696,.4778;-.7425,1.7148,-2.4382;-.0691,-2.9018,.5172;-2.2727,-.7872,1.4026;-1.6739,-.0254,1.3392;-.784,3.0411,-1.3008;-.7042,2.5673,-.4575;1.2881,-2.9981,1.7088;1.6022,-2.0804,1.6784; Gaussian 16 GINC-CIBELES2-159 LAMSABHI Optimization 6Agua-BF3 CONF18 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9266,.4723,.1602;1.5294,-.2676,1.1772;-.3006,1.0423,.6608;1.7157,1.4758,-.3448;.5775,-.4857,-.9507;.0374,-1.3286,-.641;.1386,-.0444,-1.7441;.0202,3.569,-1.3569;-2.5381,-.8515,2.3246;2.0693,-3.5583,1.6979;-.581,.8376,-2.8599;-1.4042,.5607,-3.273;-.697,-2.4613,-.0926;-1.3916,-2.0696,.4778;-.7425,1.7148,-2.4382;-.0691,-2.9018,.5172;-2.2727,-.7872,1.4026;-1.6739,-.0254,1.3392;-.784,3.0411,-1.3008;-.7042,2.5673,-.4575;1.2881,-2.9981,1.7088;1.6022,-2.0804,1.6784; Optimization 6Agua-BF3 CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF18/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 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3947 1.4427 1.3729 1.5079 1.0479 1.0084 1.4571 1.594 0.9636 0.9615 0.9614 0.9618 0.9866 0.9805 0.9799 1.81 1.7477 1.8086 0.9711 0.9706 0.9704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 17 21 14 18 18 15 20 20 16 22 22 108.918 114.0534 107.4709 109.138 108.0442 109.0482 114.3721 113.7278 111.1083 121.8577 105.4627 107.4203 105.3951 105.1102 105.7532 157.6966 156.1761 125.232 106.5717 102.8431 110.9818 104.4447 101.1294 129.2982 106.7199 99.8994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 5 5 11 5 5 11 6 7 15 6 7 15 13 11 19 13 11 19 10 20 1 10 20 1 -1 -1 -1 -2 -2 -2 177.512 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.6801 163.1049 175.3613 179.3465 180.6433 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 16 6 14 13 13 18 13 13 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 14 16 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 14 14 16 16 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 17 17 21 21 9 18 9 10 22 10 51.2951 -179.5808 -66.0927 63.0315 175.4009 -55.4749 -131.1877 -10.5001 -2.742 117.9456 47.5896 -62.9919 -82.1488 167.2696 86.238 -21.4529 -145.4356 106.8734 -11.3493 99.6652 32.918 -78.2976 -128.4966 -7.2213 -121.2754 -128.9003 -7.5537 -121.3467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00058 0.00065 0.00154 0.00235 0.00318 0.00383 0.00438 0.00755 0.00908 0.01153 0.01161 0.01465 0.01551 0.01818 0.01891 0.02050 0.02286 0.02584 0.02910 0.03004 0.03111 0.03335 0.03560 0.03909 0.04713 0.05018 0.05369 0.05730 0.06579 0.07324 0.07883 0.08562 0.09301 0.09652 0.09886 0.10897 0.13403 0.14605 0.19073 0.19874 0.26388 0.29734 0.31368 0.34587 0.38225 0.40732 0.45559 0.46251 0.47735 0.49543 0.50164 0.50255 0.53533 0.54110 0.54209 0.54269 0.63752 0.79268 1.01387 Angle between quadratic step and forces= 74.59 degrees. 1 2 0.00080215 0.00000042 0.00000032 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63558 2.72631 2.59441 2.84945 1.98028 1.90557 2.75356 3.01229 1.82092 1.81705 1.81678 1.81745 1.86442 1.85287 1.85178 3.42038 3.30275 3.41778 1.83511 1.83409 1.83377 1.90098 1.99061 1.87572 1.90482 1.88573 1.90325 1.99617 1.98493 1.93921 2.12682 1.84067 1.87484 1.83949 1.83452 1.84574 2.75233 2.72579 2.18571 1.86003 1.79495 1.93700 1.82290 1.76504 2.25668 1.86261 1.74357 3.09817 2.99638 2.84672 3.06063 3.13019 3.15282 0.89527 -3.13428 -1.15354 1.10011 3.06132 -0.96822 -2.28966 -0.18326 -0.04786 2.05854 0.83060 -1.09942 -1.43377 2.91941 1.50514 -0.37442 -2.53833 1.86529 -0.19808 1.73949 0.57453 -1.36655 -2.24269 -0.12603 -2.11665 -2.24974 -0.13184 -2.11790 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -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 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00007 0.00004 -0.00006 0.00017 -0.00010 -0.00042 0.00058 -0.00000 -0.00001 0.00001 -0.00001 -0.00005 -0.00004 0.00004 0.00027 0.00025 -0.00082 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00006 0.00003 0.00003 -0.00005 0.00009 0.00004 -0.00025 -0.00012 0.00002 -0.00004 -0.00005 0.00003 -0.00028 0.00078 0.00019 0.00008 0.00023 0.00026 -0.00000 0.00017 -0.00087 -0.00000 -0.00013 0.00001 0.00005 -0.00012 -0.00002 0.00022 -0.00012 -0.00020 -0.00012 -0.00022 -0.00014 -0.00019 -0.00010 0.00052 0.00025 0.00052 0.00025 0.00103 0.00104 0.00095 0.00095 0.00007 -0.00005 -0.00033 -0.00045 -0.00076 -0.00082 0.00016 0.00021 -0.00048 -0.00001 -0.00046 0.00007 -0.00068 0.00075 -0.00002 0.00007 0.00004 -0.00006 0.00017 -0.00010 -0.00042 0.00058 -0.00000 -0.00001 0.00001 -0.00001 -0.00005 -0.00004 0.00004 0.00027 0.00025 -0.00082 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00006 0.00003 0.00003 -0.00005 0.00009 0.00004 -0.00025 -0.00012 0.00002 -0.00004 -0.00005 0.00003 -0.00028 0.00078 0.00019 0.00008 0.00023 0.00026 -0.00000 0.00017 -0.00087 -0.00000 -0.00013 0.00001 0.00005 -0.00012 -0.00002 0.00022 -0.00012 -0.00020 -0.00012 -0.00022 -0.00014 -0.00019 -0.00010 0.00052 0.00025 0.00052 0.00025 0.00103 0.00104 0.00095 0.00095 0.00007 -0.00005 -0.00033 -0.00045 -0.00076 -0.00082 0.00016 0.00021 -0.00048 -0.00001 -0.00046 0.00007 -0.00068 0.00075 2.63556 2.72638 2.59445 2.84939 1.98045 1.90546 2.75314 3.01287 1.82092 1.81704 1.81678 1.81744 1.86438 1.85283 1.85182 3.42065 3.30300 3.41695 1.83511 1.83409 1.83377 1.90098 1.99060 1.87572 1.90476 1.88576 1.90328 1.99612 1.98501 1.93924 2.12657 1.84055 1.87486 1.83945 1.83447 1.84577 2.75205 2.72656 2.18590 1.86011 1.79518 1.93726 1.82290 1.76521 2.25581 1.86261 1.74345 3.09818 2.99644 2.84660 3.06061 3.13040 3.15270 0.89507 -3.13439 -1.15376 1.09997 3.06114 -0.96832 -2.28914 -0.18301 -0.04734 2.05879 0.83163 -1.09838 -1.43282 2.92036 1.50521 -0.37447 -2.53866 1.86484 -0.19884 1.73867 0.57469 -1.36634 -2.24317 -0.12605 -2.11712 -2.24967 -0.13252 -2.11715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.002515 0.000802 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.434688e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 683.7361803414 22 22 22 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) -0.0219072032 0.000000 1.394687 0.000000 1.442700 2.308950 0.000000 1.372901 2.321828 2.294549 0.000000 1.507865 2.341269 2.388033 2.347287 0.000000 2.162383 2.580272 2.725833 3.281614 1.047920 0.000000 2.124657 3.243145 2.675317 2.599218 1.008382 1.695900 0.000000 3.565453 4.839288 3.249376 2.877573 4.112870 4.949636 3.635970 0.000000 4.294234 4.266315 3.370539 5.535052 4.535208 3.956727 4.936591 6.295907 0.000000 4.462755 3.375095 5.278001 5.444250 4.322221 3.817209 5.284172 8.020517 5.380316 0.000000 3.395248 4.687646 3.537869 3.465257 2.595871 3.162006 1.594035 3.175082 5.793296 6.864568 0.000000 4.150613 5.394151 4.114012 4.375566 3.227318 3.546135 2.254829 3.840591 5.883265 7.330906 0.961752 0.000000 3.362463 3.373693 3.605559 4.624470 2.502785 1.457122 3.044186 6.203003 3.438615 3.473069 4.307459 4.443830 0.000000 3.454877 3.502652 3.302662 4.785626 2.902950 1.960395 3.373432 6.095338 2.491711 3.960181 4.499964 4.581230 0.980498 0.000000 3.328904 4.707757 3.201841 3.237658 2.966028 3.619421 2.086371 2.277974 5.700326 7.267708 0.986611 1.570514 4.789940 4.821431 0.000000 3.536030 3.151167 3.953506 4.805418 2.900085 1.956492 3.649830 6.737314 3.683313 2.529407 5.064600 5.304464 0.979917 1.563113 5.522758 0.000000 3.655856 3.844049 2.790425 4.907393 3.708484 3.131507 4.033354 5.643477 0.961539 5.159412 4.865312 4.942936 2.742495 1.809989 4.832528 3.179901 0.000000 2.898260 3.216477 1.867059 4.071723 3.244113 2.923744 3.576600 4.801902 1.549269 5.159632 4.424018 4.657116 2.989699 2.236179 4.261972 3.394882 0.971101 0.000000 3.414554 4.737059 2.842010 3.100404 3.796620 4.494902 3.250825 0.963590 5.601106 7.790098 2.706957 3.229027 5.634169 5.445378 1.747741 6.255760 4.917402 4.143048 0.000000 2.725794 3.962064 1.933730 2.657102 3.347623 3.970082 3.030907 1.528747 4.773991 7.061246 2.962891 3.527507 5.041834 4.779977 2.156720 5.591483 4.144027 3.300051 0.970560 0.000000 3.817353 2.792160 4.466146 4.941206 3.726884 3.142128 4.686951 7.357433 4.430213 0.961397 6.251311 6.688174 2.733835 3.091623 6.597865 1.808609 4.202511 4.212698 7.058504 6.295654 0.000000 3.045918 1.882212 3.795667 4.093029 3.241143 2.897143 4.242695 6.605380 4.366870 1.550073 5.820428 6.366340 2.927092 3.225554 6.070214 2.194577 4.094291 3.882104 6.387414 5.610935 0.970387 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2217,.9718,.2272;1.0147,1.525,.5592;-.5794,-.0071,1.2249;-1.2347,1.8918,.1158;-.0588,.2573,-1.0907;.7456,-.4135,-1.1223;-.9059,-.1755,-1.4251;-3.7324,.6,.7267;1.6217,-2.363,2.2075;4.1092,1.3583,-.7779;-2.3283,-.8223,-1.7404;-2.4185,-1.7371,-2.0231;1.8965,-1.3045,-1.0526;1.7901,-1.802,-.2144;-2.8551,-.7155,-.9131;2.6677,-.7156,-.9164;1.1065,-2.2231,1.4078;.5089,-1.4796,1.5898;-3.3592,-.2881,.7049;-2.5019,-.2015,1.1515;3.5517,.7372,-.3007;2.8068,1.2472,.0554; 1.1234752 0.5902937 0.5347514 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= 292 RedAO= T EigKep= 2.07D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549168147837 -783.549168148 1 7.811828817319e+02 -3.226727468776e+03 9.782811457578e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.14D+01 9.81D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.40D+00 1.88D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.75D-02 1.88D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.26D-04 1.19D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.37D-07 4.91D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.14D-10 1.28D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.55D-13 4.40D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.17D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.747 0.157 62.919 -0.408 0.550 61.176 81.782 -0.972 76.317 -0.137 0.433 73.463 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3397.800S Fri Sep 30 02:34:04 2022 -24.66645 -24.66044 -24.64917 -19.17654 -19.15206 -19.14932 -19.14914 -19.14850 -19.14109 -6.87992 -1.21734 -1.17622 -1.17023 -1.07783 -1.04721 -1.04297 -1.03812 -1.03226 -1.02368 -0.60559 -0.60055 -0.57052 -0.56798 -0.56600 -0.55833 -0.55102 -0.53785 -0.51767 -0.50798 -0.45498 -0.44940 -0.43810 -0.42935 -0.42057 -0.41829 -0.40983 -0.40621 -0.39766 -0.38903 -0.38490 -0.37939 -0.34997 -0.34899 -0.34287 -0.34134 -0.33495 -0.01738 0.00122 0.01721 0.02454 0.05669 0.05931 0.07928 0.09081 0.10118 0.10837 0.11439 0.12697 0.13703 0.13821 0.14560 0.14776 0.15600 0.16092 0.17098 0.17570 0.17930 0.18351 0.19227 0.20161 0.21154 0.21661 0.22357 0.22821 0.24134 0.24589 0.25098 0.25543 0.25814 0.26300 0.27482 0.28239 0.28376 0.29396 0.29986 0.30299 0.31582 0.32524 0.32902 0.34185 0.35000 0.35334 0.37365 0.37858 0.38224 0.40264 0.41916 0.45145 0.45726 0.46788 0.48166 0.48879 0.50204 0.50525 0.51199 0.53263 0.54219 0.55503 0.55911 0.56650 0.57846 0.58825 0.60756 0.62784 0.64076 0.66838 0.67431 0.75891 0.90731 0.92204 0.93000 0.95001 0.96728 0.96986 0.97684 0.98286 0.99412 1.00771 1.01446 1.02176 1.03483 1.05128 1.06294 1.07434 1.08259 1.09718 1.10865 1.16375 1.21668 1.22527 1.22807 1.24163 1.24968 1.27553 1.29921 1.30304 1.31665 1.32427 1.33789 1.35200 1.36381 1.38251 1.38576 1.39778 1.40234 1.41109 1.42409 1.42774 1.44595 1.45472 1.46341 1.47662 1.49276 1.51212 1.54004 1.56299 1.58761 1.59919 1.61398 1.63452 1.66224 1.67397 1.70097 1.71771 1.74150 1.74707 1.75759 1.80467 1.86017 1.92649 1.98929 1.99318 1.99639 2.01090 2.02496 2.03500 2.10312 2.15979 2.19597 2.23702 2.24797 2.25832 2.26437 2.29323 2.32643 2.36869 2.39810 2.42560 2.45380 2.46498 2.49440 2.57942 2.64668 2.64953 2.66568 2.70317 2.71645 2.75794 2.82264 2.87034 3.07142 3.07705 3.09433 3.09966 3.10463 3.13140 3.15627 3.16763 3.19237 3.19627 3.23077 3.26363 3.28306 3.28999 3.29917 3.30985 3.32512 3.43948 3.60014 3.65862 3.68959 3.69265 3.70946 3.76534 3.78062 3.79369 3.80336 3.81022 3.83458 3.84212 3.86242 3.87029 3.87834 3.88948 3.90053 3.90524 3.90861 3.94261 3.97588 4.07138 4.23369 4.25472 4.37857 4.62890 4.66430 4.94644 4.96427 4.97811 4.99234 5.00407 5.07812 5.32426 5.34444 5.36271 5.36975 5.38048 5.50772 5.59870 5.61350 5.63381 5.63639 5.64535 5.78356 6.30374 6.32617 6.37099 6.37858 6.42726 6.45820 6.53951 6.61762 6.67430 14.54195 49.85190 49.85312 49.86530 49.88418 49.91783 49.94932 66.82057 66.82815 66.84576 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 B F F F O H H H H H O H O H H H O H O H O H 0.901916 -0.375107 -0.439708 -0.334274 -0.863132 0.564139 0.523268 0.258610 0.278011 0.284430 -0.663043 0.276765 -0.714739 0.388499 0.391182 0.376581 -0.579673 0.278411 -0.542585 0.288491 -0.596449 0.298408 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.901916 -0.375107 -0.439708 -0.334274 0.224275 0.004904 0.050340 -0.023251 0.004516 -0.013611 -0.00000 3.72326422e-01 -4.39171919e-01 1.25278615e-01 7.37471429e+01 1.56712598e-01 6.29189356e+01 -4.08065695e-01 5.50047701e-01 6.11763549e+01 -4.2742 -3.2176 0.0009 0.0010 0.0014 1.1953 21.2157 32.0770 41.9171 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2088 32.0689 41.9142 55.2896 70.0022 99.9795 103.8578 140.4277 149.2455 174.2432 205.1620 211.9134 216.3392 225.1171 238.2803 242.5873 265.2194 280.6796 294.0579 331.2283 352.4211 368.5916 386.4445 402.5545 486.8369 491.4444 509.0607 542.3306 556.1418 566.4305 614.8162 637.9903 734.0003 775.4843 873.2155 891.7770 910.5255 977.1615 1028.2897 1130.4091 1289.1999 1379.6783 1621.8199 1628.5981 1644.8388 1654.3768 1693.8794 1758.7024 2341.0206 3000.8504 3402.7954 3522.1517 3546.9253 3702.2230 3720.5600 3726.3510 3867.1059 3882.0484 3893.1855 3896.5142 5.9687 4.9276 4.4715 5.7577 5.5729 8.3432 7.4811 4.2068 5.8777 7.0755 1.1796 1.3297 1.2243 3.3304 6.7751 5.3053 3.7998 5.1816 1.2826 1.1065 4.3623 1.2069 1.3125 4.7270 4.5400 2.8813 5.1323 1.1678 1.4986 1.1785 1.0866 1.1124 11.8585 1.0434 1.0818 1.1533 5.1240 1.2211 4.5073 4.0401 1.1260 1.2308 1.0812 1.0795 1.0831 1.0735 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16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9266,.4723,.1602;1.5294,-.2676,1.1772;-.3006,1.0423,.6608;1.7157,1.4758,-.3448;.5775,-.4857,-.9507;.0374,-1.3286,-.641;.1386,-.0444,-1.7441;.0202,3.569,-1.3569;-2.5381,-.8515,2.3246;2.0693,-3.5583,1.6979;-.581,.8376,-2.8599;-1.4042,.5607,-3.273;-.697,-2.4613,-.0926;-1.3916,-2.0696,.4778;-.7425,1.7148,-2.4382;-.0691,-2.9018,.5172;-2.2727,-.7872,1.4026;-1.6739,-.0254,1.3392;-.784,3.0411,-1.3008;-.7042,2.5673,-.4575;1.2881,-2.9981,1.7088;1.6022,-2.0804,1.6784; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 683.7361803414 22 22 22 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) -0.0219072032 0.000000 1.394687 0.000000 1.442700 2.308950 0.000000 1.372901 2.321828 2.294549 0.000000 1.507865 2.341269 2.388033 2.347287 0.000000 2.162383 2.580272 2.725833 3.281614 1.047920 0.000000 2.124657 3.243145 2.675317 2.599218 1.008382 1.695900 0.000000 3.565453 4.839288 3.249376 2.877573 4.112870 4.949636 3.635970 0.000000 4.294234 4.266315 3.370539 5.535052 4.535208 3.956727 4.936591 6.295907 0.000000 4.462755 3.375095 5.278001 5.444250 4.322221 3.817209 5.284172 8.020517 5.380316 0.000000 3.395248 4.687646 3.537869 3.465257 2.595871 3.162006 1.594035 3.175082 5.793296 6.864568 0.000000 4.150613 5.394151 4.114012 4.375566 3.227318 3.546135 2.254829 3.840591 5.883265 7.330906 0.961752 0.000000 3.362463 3.373693 3.605559 4.624470 2.502785 1.457122 3.044186 6.203003 3.438615 3.473069 4.307459 4.443830 0.000000 3.454877 3.502652 3.302662 4.785626 2.902950 1.960395 3.373432 6.095338 2.491711 3.960181 4.499964 4.581230 0.980498 0.000000 3.328904 4.707757 3.201841 3.237658 2.966028 3.619421 2.086371 2.277974 5.700326 7.267708 0.986611 1.570514 4.789940 4.821431 0.000000 3.536030 3.151167 3.953506 4.805418 2.900085 1.956492 3.649830 6.737314 3.683313 2.529407 5.064600 5.304464 0.979917 1.563113 5.522758 0.000000 3.655856 3.844049 2.790425 4.907393 3.708484 3.131507 4.033354 5.643477 0.961539 5.159412 4.865312 4.942936 2.742495 1.809989 4.832528 3.179901 0.000000 2.898260 3.216477 1.867059 4.071723 3.244113 2.923744 3.576600 4.801902 1.549269 5.159632 4.424018 4.657116 2.989699 2.236179 4.261972 3.394882 0.971101 0.000000 3.414554 4.737059 2.842010 3.100404 3.796620 4.494902 3.250825 0.963590 5.601106 7.790098 2.706957 3.229027 5.634169 5.445378 1.747741 6.255760 4.917402 4.143048 0.000000 2.725794 3.962064 1.933730 2.657102 3.347623 3.970082 3.030907 1.528747 4.773991 7.061246 2.962891 3.527507 5.041834 4.779977 2.156720 5.591483 4.144027 3.300051 0.970560 0.000000 3.817353 2.792160 4.466146 4.941206 3.726884 3.142128 4.686951 7.357433 4.430213 0.961397 6.251311 6.688174 2.733835 3.091623 6.597865 1.808609 4.202511 4.212698 7.058504 6.295654 0.000000 3.045918 1.882212 3.795667 4.093029 3.241143 2.897143 4.242695 6.605380 4.366870 1.550073 5.820428 6.366340 2.927092 3.225554 6.070214 2.194577 4.094291 3.882104 6.387414 5.610935 0.970387 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2217,.9718,.2272;1.0147,1.525,.5592;-.5794,-.0071,1.2249;-1.2347,1.8918,.1158;-.0588,.2573,-1.0907;.7456,-.4135,-1.1223;-.9059,-.1755,-1.4251;-3.7324,.6,.7267;1.6217,-2.363,2.2075;4.1092,1.3583,-.7779;-2.3283,-.8223,-1.7404;-2.4185,-1.7371,-2.0231;1.8965,-1.3045,-1.0526;1.7901,-1.802,-.2144;-2.8551,-.7155,-.9131;2.6677,-.7156,-.9164;1.1065,-2.2231,1.4078;.5089,-1.4796,1.5898;-3.3592,-.2881,.7049;-2.5019,-.2015,1.1515;3.5517,.7372,-.3007;2.8068,1.2472,.0554; 1.1234752 0.5902937 0.5347514 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= 292 RedAO= T EigKep= 2.07D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549168147845 -783.549168148 1 7.811828861296e+02 -3.226727470489e+03 9.782811430734e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT88.400S Fri Sep 30 02:34:38 2022 -24.66645 -24.66044 -24.64917 -19.17654 -19.15206 -19.14932 -19.14914 -19.14850 -19.14109 -6.87992 -1.21734 -1.17622 -1.17023 -1.07783 -1.04721 -1.04297 -1.03812 -1.03226 -1.02368 -0.60559 -0.60055 -0.57053 -0.56798 -0.56600 -0.55833 -0.55102 -0.53785 -0.51767 -0.50798 -0.45498 -0.44940 -0.43810 -0.42935 -0.42057 -0.41829 -0.40983 -0.40621 -0.39766 -0.38903 -0.38490 -0.37939 -0.34997 -0.34899 -0.34287 -0.34134 -0.33495 -0.01738 0.00122 0.01721 0.02454 0.05669 0.05931 0.07928 0.09081 0.10118 0.10837 0.11439 0.12697 0.13703 0.13821 0.14560 0.14776 0.15600 0.16092 0.17098 0.17570 0.17930 0.18351 0.19227 0.20161 0.21154 0.21661 0.22357 0.22821 0.24134 0.24589 0.25098 0.25543 0.25814 0.26300 0.27482 0.28239 0.28376 0.29396 0.29986 0.30299 0.31582 0.32524 0.32902 0.34185 0.35000 0.35334 0.37365 0.37858 0.38224 0.40264 0.41916 0.45145 0.45726 0.46788 0.48166 0.48879 0.50204 0.50525 0.51199 0.53263 0.54219 0.55503 0.55911 0.56650 0.57846 0.58825 0.60756 0.62784 0.64076 0.66838 0.67431 0.75891 0.90731 0.92204 0.93000 0.95001 0.96728 0.96986 0.97684 0.98286 0.99412 1.00771 1.01446 1.02176 1.03483 1.05128 1.06294 1.07434 1.08259 1.09718 1.10865 1.16375 1.21668 1.22527 1.22807 1.24163 1.24968 1.27553 1.29921 1.30304 1.31665 1.32427 1.33789 1.35200 1.36381 1.38251 1.38576 1.39778 1.40234 1.41109 1.42409 1.42774 1.44595 1.45472 1.46341 1.47662 1.49276 1.51212 1.54004 1.56299 1.58761 1.59919 1.61398 1.63452 1.66224 1.67397 1.70097 1.71771 1.74150 1.74707 1.75759 1.80467 1.86017 1.92649 1.98929 1.99318 1.99639 2.01090 2.02496 2.03500 2.10312 2.15979 2.19597 2.23702 2.24797 2.25832 2.26437 2.29323 2.32643 2.36869 2.39810 2.42560 2.45380 2.46498 2.49440 2.57942 2.64668 2.64953 2.66568 2.70317 2.71645 2.75794 2.82264 2.87034 3.07142 3.07705 3.09433 3.09966 3.10463 3.13140 3.15627 3.16763 3.19237 3.19627 3.23077 3.26363 3.28306 3.28999 3.29917 3.30985 3.32512 3.43948 3.60014 3.65862 3.68959 3.69265 3.70946 3.76534 3.78062 3.79369 3.80336 3.81022 3.83458 3.84212 3.86242 3.87029 3.87834 3.88948 3.90053 3.90524 3.90861 3.94261 3.97588 4.07138 4.23369 4.25472 4.37857 4.62890 4.66430 4.94644 4.96427 4.97811 4.99234 5.00407 5.07812 5.32426 5.34444 5.36271 5.36975 5.38048 5.50772 5.59870 5.61350 5.63381 5.63639 5.64535 5.78356 6.30374 6.32617 6.37099 6.37858 6.42726 6.45820 6.53951 6.61762 6.67430 14.54195 49.85190 49.85312 49.86530 49.88418 49.91783 49.94932 66.82057 66.82815 66.84576 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 B F F F O H H H H H O H O H H H O H O H O H 0.901916 -0.375107 -0.439708 -0.334274 -0.863132 0.564139 0.523268 0.258610 0.278011 0.284430 -0.663043 0.276765 -0.714740 0.388499 0.391182 0.376581 -0.579673 0.278411 -0.542585 0.288491 -0.596449 0.298408 -0.00000 0.9464 -1.1163 0.3184 1.4977 -51.8115 -62.1305 -57.8894 4.7703 1.1612 -1.6951 5.4656 -4.8533 -0.6123 4.7703 1.1612 -1.6951 17.8445 1.1001 22.2600 6.4782 30.3615 -10.1611 8.9037 -12.6812 -1.8746 -31.9404 -1385.5459 -626.9251 -409.9781 28.0497 -57.0265 42.5764 1.5080 25.3332 -21.4851 -275.8424 -314.2585 -137.2764 -8.7041 36.4369 1.5935 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-159 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491681 RMSD=1.413e-09 Dipole=-0.4077105,-0.3501372,0.241598 Quadrupole=-1.9421002,0.1534606,1.7886396,-4.2213424,0.7639958,-2.8073486 PG=C01 [X(B1F3H12O6)] 0 0.9265619587 0.4723205595 0.160245927 0 1.5293752681 -0.2675974487 1.1772465411 0 -0.3006012775 1.0422774578 0.6608494687 0 1.7157334948 1.4757892468 -0.3448432161 0 0.577546004 -0.4856549111 -0.9506665286 0 0.0374185177 -1.3285848054 -0.6410423841 0 0.1386385973 -0.0443767462 -1.7440568019 0 0.0202304609 3.5689817951 -1.3568910574 0 -2.5380803039 -0.8514645972 2.3245690677 0 2.0693372999 -3.5582786667 1.6979443766 0 -0.5809959287 0.8375902969 -2.8599458856 0 -1.4042176244 0.5607299081 -3.2730085279 0 -0.6970094418 -2.4613154114 -0.0926430298 0 -1.3916178333 -2.0695977058 0.4778423051 0 -0.7425361474 1.7147746728 -2.4382192093 0 -0.0690549561 -2.9018261774 0.5171612623 0 -2.2727206914 -0.7872067945 1.4026075687 0 -1.6738756275 -0.0253663557 1.3392036497 0 -0.7839519194 3.0411080404 -1.3007998439 0 -0.7042083018 2.5672928621 -0.4575161594 0 1.2881053316 -2.9980619459 1.7087657613 0 1.6021728048 -2.0804078267 1.6783844528 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9266,.4723,.1602;1.5294,-.2676,1.1772;-.3006,1.0423,.6608;1.7157,1.4758,-.3448;.5775,-.4857,-.9507;.0374,-1.3286,-.641;.1386,-.0444,-1.7441;.0202,3.569,-1.3569;-2.5381,-.8515,2.3246;2.0693,-3.5583,1.6979;-.581,.8376,-2.8599;-1.4042,.5607,-3.273;-.697,-2.4613,-.0926;-1.3916,-2.0696,.4778;-.7425,1.7148,-2.4382;-.0691,-2.9018,.5172;-2.2727,-.7872,1.4026;-1.6739,-.0254,1.3392;-.784,3.0411,-1.3008;-.7042,2.5673,-.4575;1.2881,-2.9981,1.7088;1.6022,-2.0804,1.6784; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 683.7361803414 22 22 22 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) -0.0219072032 0.000000 1.394687 0.000000 1.442700 2.308950 0.000000 1.372901 2.321828 2.294549 0.000000 1.507865 2.341269 2.388033 2.347287 0.000000 2.162383 2.580272 2.725833 3.281614 1.047920 0.000000 2.124657 3.243145 2.675317 2.599218 1.008382 1.695900 0.000000 3.565453 4.839288 3.249376 2.877573 4.112870 4.949636 3.635970 0.000000 4.294234 4.266315 3.370539 5.535052 4.535208 3.956727 4.936591 6.295907 0.000000 4.462755 3.375095 5.278001 5.444250 4.322221 3.817209 5.284172 8.020517 5.380316 0.000000 3.395248 4.687646 3.537869 3.465257 2.595871 3.162006 1.594035 3.175082 5.793296 6.864568 0.000000 4.150613 5.394151 4.114012 4.375566 3.227318 3.546135 2.254829 3.840591 5.883265 7.330906 0.961752 0.000000 3.362463 3.373693 3.605559 4.624470 2.502785 1.457122 3.044186 6.203003 3.438615 3.473069 4.307459 4.443830 0.000000 3.454877 3.502652 3.302662 4.785626 2.902950 1.960395 3.373432 6.095338 2.491711 3.960181 4.499964 4.581230 0.980498 0.000000 3.328904 4.707757 3.201841 3.237658 2.966028 3.619421 2.086371 2.277974 5.700326 7.267708 0.986611 1.570514 4.789940 4.821431 0.000000 3.536030 3.151167 3.953506 4.805418 2.900085 1.956492 3.649830 6.737314 3.683313 2.529407 5.064600 5.304464 0.979917 1.563113 5.522758 0.000000 3.655856 3.844049 2.790425 4.907393 3.708484 3.131507 4.033354 5.643477 0.961539 5.159412 4.865312 4.942936 2.742495 1.809989 4.832528 3.179901 0.000000 2.898260 3.216477 1.867059 4.071723 3.244113 2.923744 3.576600 4.801902 1.549269 5.159632 4.424018 4.657116 2.989699 2.236179 4.261972 3.394882 0.971101 0.000000 3.414554 4.737059 2.842010 3.100404 3.796620 4.494902 3.250825 0.963590 5.601106 7.790098 2.706957 3.229027 5.634169 5.445378 1.747741 6.255760 4.917402 4.143048 0.000000 2.725794 3.962064 1.933730 2.657102 3.347623 3.970082 3.030907 1.528747 4.773991 7.061246 2.962891 3.527507 5.041834 4.779977 2.156720 5.591483 4.144027 3.300051 0.970560 0.000000 3.817353 2.792160 4.466146 4.941206 3.726884 3.142128 4.686951 7.357433 4.430213 0.961397 6.251311 6.688174 2.733835 3.091623 6.597865 1.808609 4.202511 4.212698 7.058504 6.295654 0.000000 3.045918 1.882212 3.795667 4.093029 3.241143 2.897143 4.242695 6.605380 4.366870 1.550073 5.820428 6.366340 2.927092 3.225554 6.070214 2.194577 4.094291 3.882104 6.387414 5.610935 0.970387 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2217,.9718,.2272;1.0147,1.525,.5592;-.5794,-.0071,1.2249;-1.2347,1.8918,.1158;-.0588,.2573,-1.0907;.7456,-.4135,-1.1223;-.9059,-.1755,-1.4251;-3.7324,.6,.7267;1.6217,-2.363,2.2075;4.1092,1.3583,-.7779;-2.3283,-.8223,-1.7404;-2.4185,-1.7371,-2.0231;1.8965,-1.3045,-1.0526;1.7901,-1.802,-.2144;-2.8551,-.7155,-.9131;2.6677,-.7156,-.9164;1.1065,-2.2231,1.4078;.5089,-1.4796,1.5898;-3.3592,-.2881,.7049;-2.5019,-.2015,1.1515;3.5517,.7372,-.3007;2.8068,1.2472,.0554; 1.1234752 0.5902937 0.5347514 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= 292 RedAO= T EigKep= 2.07D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549168147845 -783.549168148 1 7.811828861296e+02 -3.226727470489e+03 9.782811430734e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7651 159.67 0.0324 0.000 43 47 -0.10321 44 47 -0.18967 44 49 -0.13450 46 47 0.61692 46 48 0.15987 46 49 0.10047 -783.263806238 2 Singlet-A 7.8919 157.10 0.0599 0.000 45 47 0.63239 45 48 -0.26809 3 Singlet-A 7.9379 156.19 0.0516 0.000 44 47 0.54621 44 48 0.29918 46 47 0.14877 46 48 0.17690 46 49 -0.15026 4 Singlet-A 8.0835 153.38 0.0708 0.000 42 47 -0.42729 42 48 0.21138 43 47 0.46154 45 50 -0.11748 5 Singlet-A 8.1511 152.11 0.0257 0.000 42 47 0.45748 43 47 0.39205 43 48 0.18148 44 48 -0.13165 44 49 0.15443 46 47 0.18971 6 Singlet-A 8.4575 146.60 0.0051 0.000 43 47 0.19684 44 47 -0.24017 44 49 -0.11492 46 47 -0.19132 46 48 0.56571 7 Singlet-A 8.5897 144.34 0.0028 0.000 43 48 -0.12008 44 47 -0.30560 44 48 0.44721 46 48 -0.28239 46 49 -0.24786 8 Singlet-A 8.6370 143.55 0.0074 0.000 45 47 0.29556 45 48 0.59611 45 49 0.10798 45 50 0.13341 9 Singlet-A 8.7505 141.69 0.0064 0.000 41 47 -0.12258 42 47 0.16117 42 48 -0.13100 43 47 0.18049 43 48 -0.36603 44 49 -0.29102 46 49 0.38795 10 Singlet-A 8.8341 140.35 0.0039 0.000 41 47 -0.21453 42 47 0.21057 42 48 0.39713 43 47 -0.16791 43 48 -0.27833 44 48 -0.13602 45 50 -0.22274 46 49 -0.18976 11 Singlet-A 8.8781 139.65 0.0008 0.000 42 48 0.35347 43 48 0.26853 44 48 0.33090 46 49 0.40135 12 Singlet-A 9.0278 137.34 0.0092 0.000 41 47 0.40720 42 49 0.11907 43 48 -0.33573 43 49 0.18270 44 49 0.34298 46 49 0.14344 13 Singlet-A 9.0411 137.13 0.0157 0.000 41 47 0.37858 42 48 0.32293 44 49 -0.31038 45 49 -0.19697 45 50 0.23541 46 49 -0.11078 14 Singlet-A 9.0619 136.82 0.0016 0.000 41 47 -0.30628 42 48 0.13435 43 48 -0.14290 44 49 0.24474 45 49 -0.22900 45 50 0.45998 15 Singlet-A 9.1649 135.28 0.0064 0.000 42 50 -0.11457 43 49 -0.30832 43 50 0.12705 44 48 0.12017 46 50 0.56874 16 Singlet-A 9.1783 135.08 0.0025 0.000 39 47 0.13830 40 47 0.63849 43 49 -0.10035 45 49 -0.12056 46 50 -0.10886 17 Singlet-A 9.1956 134.83 0.0005 0.000 40 47 -0.10466 42 49 -0.29514 42 50 0.35165 43 50 -0.22397 45 48 0.18192 45 49 -0.27614 45 50 -0.25265 18 Singlet-A 9.2162 134.53 0.0044 0.000 39 47 -0.15041 40 47 0.20467 41 47 -0.12913 42 49 0.13518 42 50 0.14835 43 49 0.43711 44 48 -0.11213 44 49 -0.14841 46 50 0.34872 19 Singlet-A 9.2446 134.12 0.0029 0.000 40 47 0.10448 42 49 -0.22359 42 50 0.23999 43 50 -0.16943 45 49 0.53243 45 50 0.13990 20 Singlet-A 9.3205 133.02 0.0090 0.000 39 47 0.63590 40 47 -0.10618 43 49 0.14502 PT2918.700S Fri Sep 30 02:42:29 2022 -24.66645 -24.66044 -24.64917 -19.17654 -19.15206 -19.14932 -19.14914 -19.14850 -19.14109 -6.87992 -1.21734 -1.17622 -1.17023 -1.07783 -1.04721 -1.04297 -1.03812 -1.03226 -1.02368 -0.60559 -0.60055 -0.57053 -0.56798 -0.56600 -0.55833 -0.55102 -0.53785 -0.51767 -0.50798 -0.45498 -0.44940 -0.43810 -0.42935 -0.42057 -0.41829 -0.40983 -0.40621 -0.39766 -0.38903 -0.38490 -0.37939 -0.34997 -0.34899 -0.34287 -0.34134 -0.33495 -0.01738 0.00122 0.01721 0.02454 0.05669 0.05931 0.07928 0.09081 0.10118 0.10837 0.11439 0.12697 0.13703 0.13821 0.14560 0.14776 0.15600 0.16092 0.17098 0.17570 0.17930 0.18351 0.19227 0.20161 0.21154 0.21661 0.22357 0.22821 0.24134 0.24589 0.25098 0.25543 0.25814 0.26300 0.27482 0.28239 0.28376 0.29396 0.29986 0.30299 0.31582 0.32524 0.32902 0.34185 0.35000 0.35334 0.37365 0.37858 0.38224 0.40264 0.41916 0.45145 0.45726 0.46788 0.48166 0.48879 0.50204 0.50525 0.51199 0.53263 0.54219 0.55503 0.55911 0.56650 0.57846 0.58825 0.60756 0.62784 0.64076 0.66838 0.67431 0.75891 0.90731 0.92204 0.93000 0.95001 0.96728 0.96986 0.97684 0.98286 0.99412 1.00771 1.01446 1.02176 1.03483 1.05128 1.06294 1.07434 1.08259 1.09718 1.10865 1.16375 1.21668 1.22527 1.22807 1.24163 1.24968 1.27553 1.29921 1.30304 1.31665 1.32427 1.33789 1.35200 1.36381 1.38251 1.38576 1.39778 1.40234 1.41109 1.42409 1.42774 1.44595 1.45472 1.46341 1.47662 1.49276 1.51212 1.54004 1.56299 1.58761 1.59919 1.61398 1.63452 1.66224 1.67397 1.70097 1.71771 1.74150 1.74707 1.75759 1.80467 1.86017 1.92649 1.98929 1.99318 1.99639 2.01090 2.02496 2.03500 2.10312 2.15979 2.19597 2.23702 2.24797 2.25832 2.26437 2.29323 2.32643 2.36869 2.39810 2.42560 2.45380 2.46498 2.49440 2.57942 2.64668 2.64953 2.66568 2.70317 2.71645 2.75794 2.82264 2.87034 3.07142 3.07705 3.09433 3.09966 3.10463 3.13140 3.15627 3.16763 3.19237 3.19627 3.23077 3.26363 3.28306 3.28999 3.29917 3.30985 3.32512 3.43948 3.60014 3.65862 3.68959 3.69265 3.70946 3.76534 3.78062 3.79369 3.80336 3.81022 3.83458 3.84212 3.86242 3.87029 3.87834 3.88948 3.90053 3.90524 3.90861 3.94261 3.97588 4.07138 4.23369 4.25472 4.37857 4.62890 4.66430 4.94644 4.96427 4.97811 4.99234 5.00407 5.07812 5.32426 5.34444 5.36271 5.36975 5.38048 5.50772 5.59870 5.61350 5.63381 5.63639 5.64535 5.78356 6.30374 6.32617 6.37099 6.37858 6.42726 6.45820 6.53951 6.61762 6.67430 14.54195 49.85190 49.85312 49.86530 49.88418 49.91783 49.94932 66.82057 66.82815 66.84576 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 B F F F O H H H H H O H O H H H O H O H O H 0.901916 -0.375107 -0.439708 -0.334274 -0.863132 0.564139 0.523268 0.258610 0.278011 0.284430 -0.663043 0.276765 -0.714740 0.388499 0.391182 0.376581 -0.579673 0.278411 -0.542585 0.288491 -0.596449 0.298408 -0.00000 0.9464 -1.1163 0.3184 1.4977 -51.8115 -62.1305 -57.8894 4.7703 1.1612 -1.6951 5.4656 -4.8533 -0.6123 4.7703 1.1612 -1.6951 17.8445 1.1001 22.2600 6.4782 30.3615 -10.1611 8.9037 -12.6812 -1.8746 -31.9404 -1385.5459 -626.9251 -409.9781 28.0497 -57.0265 42.5764 1.5080 25.3332 -21.4851 -275.8424 -314.2585 -137.2764 -8.7041 36.4369 1.5935 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-159 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491681 RMSD=1.413e-09 PG=C01 [X(B1F3H12O6)] 0 0.9265619587 0.4723205595 0.160245927 0 1.5293752681 -0.2675974487 1.1772465411 0 -0.3006012775 1.0422774578 0.6608494687 0 1.7157334948 1.4757892468 -0.3448432161 0 0.577546004 -0.4856549111 -0.9506665286 0 0.0374185177 -1.3285848054 -0.6410423841 0 0.1386385973 -0.0443767462 -1.7440568019 0 0.0202304609 3.5689817951 -1.3568910574 0 -2.5380803039 -0.8514645972 2.3245690677 0 2.0693372999 -3.5582786667 1.6979443766 0 -0.5809959287 0.8375902969 -2.8599458856 0 -1.4042176244 0.5607299081 -3.2730085279 0 -0.6970094418 -2.4613154114 -0.0926430298 0 -1.3916178333 -2.0695977058 0.4778423051 0 -0.7425361474 1.7147746728 -2.4382192093 0 -0.0690549561 -2.9018261774 0.5171612623 0 -2.2727206914 -0.7872067945 1.4026075687 0 -1.6738756275 -0.0253663557 1.3392036497 0 -0.7839519194 3.0411080404 -1.3007998439 0 -0.7042083018 2.5672928621 -0.4575161594 0 1.2881053316 -2.9980619459 1.7087657613 0 1.6021728048 -2.0804078267 1.6783844528 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9266,.4723,.1602;1.5294,-.2676,1.1772;-.3006,1.0423,.6608;1.7157,1.4758,-.3448;.5775,-.4857,-.9507;.0374,-1.3286,-.641;.1386,-.0444,-1.7441;.0202,3.569,-1.3569;-2.5381,-.8515,2.3246;2.0693,-3.5583,1.6979;-.581,.8376,-2.8599;-1.4042,.5607,-3.273;-.697,-2.4613,-.0926;-1.3916,-2.0696,.4778;-.7425,1.7148,-2.4382;-.0691,-2.9018,.5172;-2.2727,-.7872,1.4026;-1.6739,-.0254,1.3392;-.784,3.0411,-1.3008;-.7042,2.5673,-.4575;1.2881,-2.9981,1.7088;1.6022,-2.0804,1.6784; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 683.7361803414 22 22 22 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) -0.0219072032 0.000000 1.394687 0.000000 1.442700 2.308950 0.000000 1.372901 2.321828 2.294549 0.000000 1.507865 2.341269 2.388033 2.347287 0.000000 2.162383 2.580272 2.725833 3.281614 1.047920 0.000000 2.124657 3.243145 2.675317 2.599218 1.008382 1.695900 0.000000 3.565453 4.839288 3.249376 2.877573 4.112870 4.949636 3.635970 0.000000 4.294234 4.266315 3.370539 5.535052 4.535208 3.956727 4.936591 6.295907 0.000000 4.462755 3.375095 5.278001 5.444250 4.322221 3.817209 5.284172 8.020517 5.380316 0.000000 3.395248 4.687646 3.537869 3.465257 2.595871 3.162006 1.594035 3.175082 5.793296 6.864568 0.000000 4.150613 5.394151 4.114012 4.375566 3.227318 3.546135 2.254829 3.840591 5.883265 7.330906 0.961752 0.000000 3.362463 3.373693 3.605559 4.624470 2.502785 1.457122 3.044186 6.203003 3.438615 3.473069 4.307459 4.443830 0.000000 3.454877 3.502652 3.302662 4.785626 2.902950 1.960395 3.373432 6.095338 2.491711 3.960181 4.499964 4.581230 0.980498 0.000000 3.328904 4.707757 3.201841 3.237658 2.966028 3.619421 2.086371 2.277974 5.700326 7.267708 0.986611 1.570514 4.789940 4.821431 0.000000 3.536030 3.151167 3.953506 4.805418 2.900085 1.956492 3.649830 6.737314 3.683313 2.529407 5.064600 5.304464 0.979917 1.563113 5.522758 0.000000 3.655856 3.844049 2.790425 4.907393 3.708484 3.131507 4.033354 5.643477 0.961539 5.159412 4.865312 4.942936 2.742495 1.809989 4.832528 3.179901 0.000000 2.898260 3.216477 1.867059 4.071723 3.244113 2.923744 3.576600 4.801902 1.549269 5.159632 4.424018 4.657116 2.989699 2.236179 4.261972 3.394882 0.971101 0.000000 3.414554 4.737059 2.842010 3.100404 3.796620 4.494902 3.250825 0.963590 5.601106 7.790098 2.706957 3.229027 5.634169 5.445378 1.747741 6.255760 4.917402 4.143048 0.000000 2.725794 3.962064 1.933730 2.657102 3.347623 3.970082 3.030907 1.528747 4.773991 7.061246 2.962891 3.527507 5.041834 4.779977 2.156720 5.591483 4.144027 3.300051 0.970560 0.000000 3.817353 2.792160 4.466146 4.941206 3.726884 3.142128 4.686951 7.357433 4.430213 0.961397 6.251311 6.688174 2.733835 3.091623 6.597865 1.808609 4.202511 4.212698 7.058504 6.295654 0.000000 3.045918 1.882212 3.795667 4.093029 3.241143 2.897143 4.242695 6.605380 4.366870 1.550073 5.820428 6.366340 2.927092 3.225554 6.070214 2.194577 4.094291 3.882104 6.387414 5.610935 0.970387 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2217,.9718,.2272;1.0147,1.525,.5592;-.5794,-.0071,1.2249;-1.2347,1.8918,.1158;-.0588,.2573,-1.0907;.7456,-.4135,-1.1223;-.9059,-.1755,-1.4251;-3.7324,.6,.7267;1.6217,-2.363,2.2075;4.1092,1.3583,-.7779;-2.3283,-.8223,-1.7404;-2.4185,-1.7371,-2.0231;1.8965,-1.3045,-1.0526;1.7901,-1.802,-.2144;-2.8551,-.7155,-.9131;2.6677,-.7156,-.9164;1.1065,-2.2231,1.4078;.5089,-1.4796,1.5898;-3.3592,-.2881,.7049;-2.5019,-.2015,1.1515;3.5517,.7372,-.3007;2.8068,1.2472,.0554; 1.1234752 0.5902937 0.5347514 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= 498 RedAO= T EigKep= 3.93D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.553995502664 -783.591526728631 -0.037531225967 -783.591720552791 -0.000193824160 -783.591998223282 -0.000277670492 -783.592015773154 -0.000017549871 -783.592016948879 -0.000001175725 -783.592017020313 -0.000000071434 -783.592017031910 -0.000000011596 -783.592017031969 -0.000000000059 -783.592017031997 -0.000000000028 -783.592017032 10 7.810582333081e+02 -3.226933368073e+03 9.785688445947e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1384.200S Fri Sep 30 02:45:31 2022 -24.66280 -24.65702 -24.64588 -19.17285 -19.15099 -19.14821 -19.14789 -19.14680 -19.14020 -6.86791 -1.21188 -1.17149 -1.16542 -1.07386 -1.04475 -1.04019 -1.03521 -1.02976 -1.02109 -0.60097 -0.59619 -0.56760 -0.56469 -0.56331 -0.55565 -0.54851 -0.53365 -0.51322 -0.50375 -0.45341 -0.44769 -0.43589 -0.42743 -0.41952 -0.41617 -0.40851 -0.40488 -0.39617 -0.38763 -0.38271 -0.37784 -0.34920 -0.34810 -0.34202 -0.34094 -0.33453 -0.01704 0.00154 0.01649 0.02396 0.05606 0.05833 0.07863 0.08888 0.10052 0.10635 0.11245 0.12550 0.13548 0.13613 0.14396 0.14550 0.15408 0.15996 0.16634 0.17386 0.17843 0.18112 0.18649 0.19827 0.20584 0.21011 0.21975 0.22246 0.23583 0.24171 0.24272 0.24583 0.25092 0.25881 0.26488 0.27248 0.27674 0.28295 0.29118 0.29785 0.30338 0.31401 0.32087 0.32661 0.33431 0.34142 0.36170 0.37035 0.37489 0.39354 0.40155 0.40790 0.41986 0.43892 0.44921 0.45843 0.46436 0.47432 0.47565 0.48847 0.50540 0.51280 0.51961 0.53341 0.53688 0.54133 0.54536 0.55542 0.55861 0.57289 0.61253 0.61680 0.62543 0.64118 0.65162 0.65739 0.66179 0.67104 0.69209 0.70671 0.72095 0.73867 0.75357 0.76474 0.77169 0.78789 0.79034 0.80245 0.81318 0.81643 0.82990 0.83598 0.84620 0.85526 0.86599 0.88619 0.89929 0.89979 0.91310 0.92782 0.93476 0.95008 0.95860 0.95988 0.97610 0.97936 0.99459 1.01145 1.02171 1.02980 1.04225 1.04789 1.05432 1.06067 1.07536 1.08028 1.09675 1.10248 1.12064 1.12810 1.13741 1.14473 1.15285 1.16343 1.16981 1.18032 1.18603 1.20045 1.20309 1.22199 1.22690 1.24378 1.25675 1.26535 1.27437 1.28303 1.28721 1.30689 1.30907 1.31507 1.32463 1.34907 1.35058 1.36238 1.38006 1.38355 1.40460 1.40582 1.41853 1.42562 1.43220 1.44479 1.45685 1.46846 1.47517 1.49776 1.50698 1.52058 1.52109 1.54526 1.56249 1.57046 1.57461 1.58991 1.59858 1.61560 1.62208 1.63891 1.65113 1.66432 1.67583 1.69396 1.71425 1.73619 1.75426 1.76179 1.78048 1.80000 1.82241 1.83917 1.85602 1.86992 1.91205 1.98791 1.99990 2.04089 2.06933 2.08960 2.11784 2.12984 2.15428 2.17900 2.20139 2.22451 2.26257 2.29023 2.30056 2.35984 2.41876 2.51203 2.54887 2.59827 2.65631 2.66772 2.69620 2.71856 2.73803 2.75129 2.76181 2.77527 2.79309 2.80721 2.84534 2.85945 2.87439 2.89113 2.98867 3.07100 3.11209 3.12192 3.14396 3.15742 3.17186 3.19991 3.21304 3.24416 3.28920 3.29300 3.31497 3.32033 3.33137 3.35759 3.36743 3.37680 3.40441 3.41017 3.42017 3.43124 3.44361 3.44990 3.45416 3.47111 3.49034 3.50001 3.50337 3.52846 3.53402 3.62078 3.65672 3.67017 3.70740 3.72114 3.73649 3.76938 3.81481 3.84570 3.98664 3.99820 4.01341 4.02200 4.03426 4.08534 4.10473 4.13558 4.15977 4.18176 4.21372 4.23302 4.27066 4.27769 4.30913 4.31658 4.32596 4.34910 4.40718 4.59578 4.60537 4.61079 4.62266 4.65207 4.66240 4.67597 4.68680 4.70289 4.70775 4.71820 4.74333 4.74800 4.76880 4.79077 4.80728 4.81259 4.81816 4.83185 4.87597 4.89520 4.90093 4.95314 4.95997 4.97589 4.98241 5.04115 5.05636 5.06300 5.07088 5.08088 5.09093 5.10389 5.12546 5.13874 5.14203 5.14955 5.16878 5.18528 5.20506 5.21406 5.23880 5.25363 5.27146 5.28175 5.29948 5.30498 5.31512 5.32316 5.35957 5.36082 5.38579 5.39139 5.42709 5.43741 5.45061 5.45473 5.47938 5.49478 5.50600 5.51757 5.54072 5.57414 5.58684 5.59105 5.60679 5.64062 5.64577 5.67820 5.71572 5.73584 5.75182 5.75585 5.76626 5.77799 5.78298 5.80145 5.85822 5.91983 6.08567 6.40254 6.47871 6.48918 6.53721 6.55135 6.61986 6.63779 6.64537 6.65514 6.66807 6.67994 6.71305 6.73297 6.74730 6.74989 6.82040 6.86356 6.88451 6.90985 6.94095 6.94667 6.96173 6.97889 6.98684 6.99478 7.01814 7.02439 7.04098 7.04661 7.07979 7.11281 7.11981 7.20146 7.23045 7.32916 7.37155 7.42057 7.44434 7.47732 7.64159 8.01831 8.04649 14.33248 14.33789 14.36022 14.36198 14.38196 14.38351 14.38954 14.40462 14.42169 14.42313 14.42689 14.43785 14.44547 14.45308 14.45991 14.46736 14.47704 14.58267 14.64851 14.65156 14.65647 14.66321 14.69207 14.78495 14.92933 15.03340 15.04228 15.06284 15.06858 15.07337 16.02021 19.33200 19.35806 19.36167 19.37706 19.38125 19.39127 19.41537 19.41665 19.45432 19.49043 19.51726 19.56898 19.59019 19.62867 19.64651 49.97841 49.98174 49.99792 50.00095 50.04529 50.10572 66.98883 67.05313 67.08614 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 B F F F O H H H H H O H O H H H O H O H O H 1.199938 -0.422952 -0.503919 -0.365132 -1.110712 0.674358 0.564743 0.238145 0.240517 0.239794 -0.661811 0.228877 -0.742177 0.374579 0.428679 0.369369 -0.588866 0.334460 -0.560756 0.308315 -0.614205 0.368757 -0.00000 0.8872 -1.2674 0.1939 1.5592 -51.1939 -61.5347 -57.4793 4.4546 1.1550 -1.5989 5.5421 -4.7987 -0.7434 4.4546 1.1550 -1.5989 17.1982 -0.2645 20.4768 6.2663 28.2323 -10.0179 8.4580 -12.4033 -1.7409 -30.6042 -1368.6608 -620.0781 -408.3301 27.3474 -56.7376 39.4330 1.4284 25.9180 -19.8597 -277.2183 -312.5409 -137.1668 -9.6332 35.2866 1.1615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-159 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.592017 RMSD=2.495e-09 Dipole=-0.4559274,-0.368842,0.1799243 Quadrupole=-1.99741,0.2820383,1.7153718,-3.9950683,0.7228556,-2.8523904 PG=C01 [X(B1F3H12O6)] 0 0.9265619587 0.4723205595 0.160245927 0 1.5293752681 -0.2675974487 1.1772465411 0 -0.3006012775 1.0422774578 0.6608494687 0 1.7157334948 1.4757892468 -0.3448432161 0 0.577546004 -0.4856549111 -0.9506665286 0 0.0374185177 -1.3285848054 -0.6410423841 0 0.1386385973 -0.0443767462 -1.7440568019 0 0.0202304609 3.5689817951 -1.3568910574 0 -2.5380803039 -0.8514645972 2.3245690677 0 2.0693372999 -3.5582786667 1.6979443766 0 -0.5809959287 0.8375902969 -2.8599458856 0 -1.4042176244 0.5607299081 -3.2730085279 0 -0.6970094418 -2.4613154114 -0.0926430298 0 -1.3916178333 -2.0695977058 0.4778423051 0 -0.7425361474 1.7147746728 -2.4382192093 0 -0.0690549561 -2.9018261774 0.5171612623 0 -2.2727206914 -0.7872067945 1.4026075687 0 -1.6738756275 -0.0253663557 1.3392036497 0 -0.7839519194 3.0411080404 -1.3007998439 0 -0.7042083018 2.5672928621 -0.4575161594 0 1.2881053316 -2.9980619459 1.7087657613 0 1.6021728048 -2.0804078267 1.6783844528