Gaussian 16 GINC-BELVIS15 LAMSABHI Optimization acidity/ CONF48 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9423,-1.1601,.3615;-.0804,-1.9703,-.4552;-2.2427,-1.6494,.1988;-.5312,-1.3403,1.6963;-.9083,.2239,-.0356;-.1412,.7195,.3238;2.7867,-.536,.7564;-2.7077,2.6962,.8053;-.1048,-1.9562,-2.4833;-.7794,2.0324,3.194;-1.5434,2.0152,2.5782;1.9406,1.7626,-1.7475;1.0915,1.5202,-2.1772;-.7101,1.1227,3.5009;1.6771,2.0312,-.8573;-2.743,1.8536,1.2685;-2.1756,1.2598,.7366;2.7217,-.3301,1.7153;2.0298,-.9193,2.033;-.1884,-1.7646,-3.4261;-1.1045,-1.9825,-3.6253;2.681,-.7854,-.9922;2.4556,.1196,-1.3013;1.8338,-1.2446,-.9761;-.5135,.9693,-2.7241;-.3517,.0887,-3.1085;-.7883,.7565,-1.813;1.0668,1.8118,1.1361;1.6855,1.1098,1.4251;.4777,1.9722,1.9025; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229279/Gau-4880.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229279/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #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 acidity/ CONF48 water 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 6 7 7 8 9 10 10 10 11 12 12 12 13 16 18 18 20 20 22 22 25 25 28 28 2 3 4 5 9 6 17 27 28 18 22 16 20 11 14 30 16 13 15 23 25 17 19 29 21 26 23 24 26 27 29 30 1.4375 1.3989 1.4082 1.4402 2.0283 0.9814 1.8098 1.8594 1.8199 0.9829 1.7695 0.9622 0.9656 0.9814 0.9626 1.8033 1.7833 0.982 0.9664 1.7786 1.7829 0.9785 0.9627 1.7976 0.9625 1.8873 0.9825 0.9637 0.9744 0.9751 0.9793 0.9799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 6 6 17 11 11 14 13 13 15 8 8 11 7 7 19 9 9 21 7 7 23 13 13 26 6 6 29 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 9 6 17 27 17 27 27 14 30 30 15 23 23 11 17 17 19 29 29 21 26 26 23 24 24 26 27 27 29 30 30 107.106 106.9406 111.7674 109.6837 109.0256 112.1732 123.8465 113.7503 114.574 122.7075 95.8598 98.9102 106.8031 103.862 95.3153 98.4252 103.6381 97.5949 96.0049 104.451 104.387 93.6816 103.9619 92.7738 97.4321 103.8577 92.1845 100.0666 101.2284 95.9198 104.0325 104.5239 91.9746 102.6067 96.943 92.7674 105.4483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 18 2 10 12 5 12 20 5 18 10 5 18 2 10 12 5 12 20 5 18 10 6 7 9 11 13 17 23 26 27 29 30 6 7 9 11 13 17 23 26 27 29 30 28 22 20 16 25 16 22 25 25 28 28 28 22 20 16 25 16 22 25 25 28 28 4 1 12 2 4 10 1 1 9 1 1 4 1 12 2 4 10 1 1 9 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.4375 172.2745 171.2919 171.5191 170.2263 175.5157 165.691 173.637 172.4339 170.0627 190.4247 174.9531 189.0728 184.1369 178.875 178.8842 182.2955 182.3066 191.4968 185.9225 178.6739 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 27 27 1 1 6 6 17 17 1 1 17 17 27 27 14 14 30 30 11 11 14 14 13 13 15 15 15 15 23 23 19 19 29 29 7 7 19 19 9 9 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 20 20 20 20 2 2 2 5 5 5 5 5 5 5 5 5 20 20 16 16 16 16 16 16 25 25 25 25 25 25 28 28 28 28 28 28 16 16 16 16 28 28 28 28 22 22 22 22 25 25 25 25 22 22 22 22 28 28 28 28 25 25 25 25 9 9 9 6 17 27 6 17 27 6 17 27 21 26 8 11 8 11 8 11 13 26 13 26 13 26 29 30 29 30 29 30 8 17 8 17 6 29 6 29 7 24 7 24 26 27 26 27 23 24 23 24 6 30 6 30 13 27 13 27 68.6604 -173.8141 -50.6905 -81.52 169.5833 37.4056 160.2691 51.3723 -80.8053 38.5823 -70.3145 157.5078 -58.4847 40.5924 -170.8084 84.9326 71.4056 -32.8534 -28.9817 -133.2406 -109.0576 -5.1032 13.5956 117.5499 112.2338 -143.8118 20.1602 -85.4641 137.5767 31.9524 -115.3974 138.9783 -167.9962 -63.0176 -69.4462 35.5324 -36.224 -132.4534 68.0939 -28.1355 -120.6349 -22.5535 -16.271 81.8104 -130.3945 -27.6244 -33.5132 69.2569 119.0612 14.0672 21.8896 -83.1045 58.8448 152.2741 -45.1921 48.2372 71.5073 -21.4032 175.1751 82.2646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1067.0176136736 30 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= 388 RedAO= T EigKep= 1.45D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 43 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00143 0.00237 0.00290 0.00339 0.00454 0.00516 0.00564 0.00624 0.00733 0.00850 0.00949 0.01145 0.01204 0.01343 0.01531 0.01641 0.01874 0.02051 0.02567 0.02761 0.03157 0.03226 0.03672 0.04129 0.04198 0.04342 0.04519 0.04715 0.05029 0.05168 0.05489 0.05574 0.05672 0.05804 0.05931 0.06071 0.06251 0.06269 0.06449 0.06506 0.06660 0.06689 0.06791 0.07038 0.07358 0.07471 0.07566 0.07855 0.08134 0.08362 0.09175 0.09515 0.10074 0.10354 0.10569 0.11584 0.12561 0.14632 0.16795 0.18824 0.20230 0.31347 0.37868 0.38283 0.39803 0.45517 0.48448 0.48615 0.49878 0.50093 0.50440 0.51104 0.51257 0.51817 0.52198 0.53850 0.54173 0.54837 0.54976 0.55058 0.55498 0.57618 0.66131 -2.53908729e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.75390 2.66061 2.70203 2.70499 3.50418 1.85503 3.36496 3.45964 3.46572 1.85455 3.50181 1.82366 1.83744 1.86031 1.82376 3.39427 3.37482 1.85335 1.84633 3.46868 3.49858 1.86007 1.83427 3.52887 1.82409 3.55308 1.85595 1.83438 1.84657 1.85265 1.84938 1.85670 1.86860 1.84604 1.95573 1.90726 1.91883 1.96360 2.20567 1.98112 1.98388 2.03623 1.71164 1.70832 1.99540 1.83640 1.71391 1.92660 1.81241 1.72745 1.60621 1.93755 1.83684 1.72905 1.80344 1.59013 1.60958 1.82969 1.58180 1.93296 1.79488 1.59088 1.80955 1.82502 1.57736 1.79972 1.65189 1.70769 1.87210 3.20286 2.93176 2.92026 3.01461 2.95998 2.99049 3.01410 2.86871 3.08824 2.87077 3.02566 3.29803 3.07859 3.16913 3.20758 3.10119 3.17778 3.18955 3.09680 3.31809 3.34539 3.01442 1.11250 -3.13811 -0.99263 -1.35817 2.98830 0.60869 2.84927 0.91255 -1.46706 0.71931 -1.21741 2.68617 -1.21474 0.70118 -2.28951 2.01169 1.92251 -0.05947 0.15505 -1.82693 -1.84775 -0.03809 0.23401 2.04367 2.00923 -2.46429 -0.03702 -1.92327 2.02946 0.14322 -2.24518 2.15176 2.44642 -1.93265 -1.87119 0.03292 -0.08281 -1.75702 1.81719 0.14298 -2.03121 -0.40997 -0.21682 1.40441 -2.23842 -0.44586 -0.61804 1.17453 1.79791 -0.00816 0.19504 -1.61103 1.28164 2.95564 -0.52318 1.15082 1.35127 -0.23779 -3.11521 1.57892 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 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0.00005 -0.00009 -0.00006 -0.00010 0.00009 -0.00005 -0.00010 0.00004 -0.00009 0.00004 -0.00000 0.00003 -0.00011 -0.00008 0.00001 0.00002 -0.00008 0.00001 -0.00015 -0.00004 0.00001 -0.00011 -0.00013 -0.00010 -0.00006 0.00000 -0.00004 -0.00006 0.00001 -0.00004 -0.00004 0.00002 -0.00003 0.00023 0.00010 -0.00003 -0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00006 0.00005 -0.00001 0.00010 -0.00005 0.00005 0.00011 0.00013 0.00006 0.00009 0.00005 0.00008 0.00006 0.00004 0.00009 0.00007 -0.00016 -0.00013 -0.00012 -0.00010 -0.00002 -0.00003 0.00001 0.00000 -0.00004 -0.00007 -0.00002 -0.00004 0.00015 0.00014 0.00002 0.00001 -0.00004 -0.00015 -0.00002 -0.00012 0.00008 0.00013 0.00010 0.00015 -0.00003 0.00003 -0.00005 -0.00003 -0.00020 -0.00003 -0.00003 -0.00012 0.00029 -0.00001 0.00008 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00014 -0.00002 -0.00003 -0.00007 -0.00001 -0.00000 -0.00000 -0.00012 -0.00001 0.00016 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00004 -0.00005 -0.00000 0.00005 -0.00020 -0.00001 -0.00018 0.00006 0.00006 -0.00003 0.00012 -0.00000 0.00006 -0.00011 0.00003 0.00002 0.00009 -0.00007 -0.00001 -0.00003 -0.00003 0.00002 0.00019 -0.00001 -0.00002 -0.00038 -0.00010 -0.00003 0.00001 0.00028 -0.00007 -0.00002 -0.00010 -0.00000 0.00001 0.00006 0.00010 0.00003 0.00004 -0.00008 0.00004 -0.00005 -0.00009 -0.00002 -0.00006 -0.00003 0.00012 0.00000 -0.00009 0.00000 0.00002 -0.00004 -0.00008 0.00007 -0.00012 -0.00005 -0.00006 -0.00031 -0.00035 -0.00030 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00006 0.00001 0.00086 0.00045 0.00002 0.00011 0.00005 0.00014 0.00003 0.00012 -0.00008 0.00021 -0.00007 0.00023 0.00003 0.00033 0.00013 0.00013 -0.00008 -0.00008 0.00004 0.00004 0.00004 0.00000 -0.00004 -0.00008 0.00008 0.00019 0.00007 0.00019 0.00000 -0.00005 0.00005 -0.00000 -0.00001 -0.00006 0.00007 0.00003 0.00018 0.00017 -0.00001 -0.00002 -0.00012 -0.00019 -0.00008 -0.00015 -0.00021 -0.00014 -0.00025 -0.00018 2.75387 2.66064 2.70198 2.70496 3.50398 1.85501 3.36493 3.45952 3.46602 1.85454 3.50189 1.82366 1.83744 1.86032 1.82375 3.39426 3.37468 1.85333 1.84630 3.46861 3.49857 1.86007 1.83427 3.52874 1.82408 3.55324 1.85594 1.83436 1.84656 1.85264 1.84938 1.85670 1.86862 1.84606 1.95569 1.90720 1.91882 1.96365 2.20546 1.98111 1.98369 2.03630 1.71170 1.70829 1.99552 1.83640 1.71397 1.92649 1.81244 1.72747 1.60629 1.93748 1.83683 1.72901 1.80341 1.59015 1.60977 1.82968 1.58178 1.93258 1.79478 1.59085 1.80956 1.82530 1.57729 1.79970 1.65180 1.70769 1.87211 3.20292 2.93186 2.92029 3.01466 2.95989 2.99053 3.01405 2.86862 3.08823 2.87071 3.02563 3.29815 3.07860 3.16904 3.20759 3.10121 3.17774 3.18947 3.09687 3.31797 3.34534 3.01437 1.11219 -3.13846 -0.99293 -1.35818 2.98833 0.60867 2.84925 0.91258 -1.46708 0.71933 -1.21735 2.68618 -1.21388 0.70163 -2.28949 2.01180 1.92256 -0.05933 0.15508 -1.82681 -1.84783 -0.03788 0.23395 2.04390 2.00927 -2.46397 -0.03689 -1.92314 2.02938 0.14314 -2.24514 2.15180 2.44646 -1.93265 -1.87124 0.03284 -0.08273 -1.75683 1.81726 0.14317 -2.03120 -0.41002 -0.21677 1.40441 -2.23843 -0.44591 -0.61796 1.17456 1.79809 -0.00799 0.19503 -1.61105 1.28152 2.95545 -0.52326 1.15067 1.35105 -0.23793 -3.11546 1.57874 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001690 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.269536e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 6 7 7 8 9 10 10 10 11 12 12 12 13 16 18 18 20 20 22 22 25 25 28 28 2 3 4 5 9 6 17 27 28 18 22 16 20 11 14 30 16 13 15 23 25 17 19 29 21 26 23 24 26 27 29 30 1.4573 1.4079 1.4299 1.4314 1.8543 0.9816 1.7807 1.8308 1.834 0.9814 1.8531 0.965 0.9723 0.9844 0.9651 1.7962 1.7859 0.9808 0.977 1.8355 1.8514 0.9843 0.9707 1.8674 0.9653 1.8802 0.9821 0.9707 0.9772 0.9804 0.9787 0.9825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 6 6 17 11 11 14 13 13 15 8 8 11 7 7 19 9 9 21 7 7 23 13 13 26 6 6 29 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 9 6 17 27 17 27 27 14 30 30 15 23 23 11 17 17 19 29 29 21 26 26 23 24 24 26 27 27 29 30 30 107.0628 105.7703 112.0551 109.2778 109.9408 112.5058 126.3754 113.51 113.6678 116.6677 98.0697 97.8798 114.3281 105.2181 98.2 110.3858 103.8432 98.9754 92.0288 111.0134 105.2434 99.0671 103.3297 91.1075 92.2221 104.8338 90.6307 110.7503 102.839 91.1507 103.6797 104.5662 90.3758 103.1164 94.6466 97.8433 107.2636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 18 2 10 12 5 12 20 5 18 10 5 18 2 10 12 5 12 20 5 18 6 7 9 11 13 17 23 26 27 29 30 6 7 9 11 13 17 23 26 27 29 28 22 20 16 25 16 22 25 25 28 28 28 22 20 16 25 16 22 25 25 28 4 1 12 2 4 10 1 1 9 1 1 4 1 12 2 4 10 1 1 9 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.5102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.9775 167.3184 172.7246 169.5941 171.3422 172.6951 164.3648 176.9433 164.483 173.3574 188.9634 176.3904 181.5778 183.781 177.6854 182.0733 182.7479 177.4337 190.1128 191.6767 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 27 27 1 1 6 6 17 17 1 1 17 17 27 27 14 14 30 30 11 11 14 14 13 13 15 15 15 15 23 23 19 19 29 29 7 7 19 19 9 9 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 20 20 20 2 2 2 5 5 5 5 5 5 5 5 5 20 20 16 16 16 16 16 16 25 25 25 25 25 25 28 28 28 28 28 28 16 16 16 16 28 28 28 28 22 22 22 22 25 25 25 25 22 22 22 22 28 28 28 28 25 25 25 9 9 9 6 17 27 6 17 27 6 17 27 21 26 8 11 8 11 8 11 13 26 13 26 13 26 29 30 29 30 29 30 8 17 8 17 6 29 6 29 7 24 7 24 26 27 26 27 23 24 23 24 6 30 6 30 13 27 13 63.7416 -179.8007 -56.8736 -77.8174 171.2167 34.8752 163.251 52.2852 -84.0564 41.2134 -69.7525 153.906 -69.5993 40.1746 -131.1794 115.2615 110.152 -3.4071 8.884 -104.6751 -105.8684 -2.1826 13.4079 117.0937 115.1206 -141.1937 -2.1211 -110.1951 116.2796 8.2056 -128.6392 123.2868 140.1696 -110.7328 -107.2115 1.8861 -4.7447 -100.6696 104.1171 8.1921 -116.3796 -23.4898 -12.4228 80.467 -128.2521 -25.5457 -35.4108 67.2956 103.0128 -0.4677 11.1751 -92.3053 73.4324 169.3455 -29.9762 65.9369 77.4219 -13.6244 -178.4884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0333098698 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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9423,-1.1601,.3615;-.0804,-1.9703,-.4552;-2.2427,-1.6494,.1988;-.5312,-1.3403,1.6963;-.9083,.2239,-.0356;-.1412,.7195,.3238;2.7867,-.536,.7564;-2.7077,2.6962,.8053;-.1048,-1.9562,-2.4833;-.7794,2.0324,3.194;-1.5434,2.0152,2.5782;1.9406,1.7626,-1.7475;1.0915,1.5202,-2.1772;-.7101,1.1227,3.5009;1.6771,2.0312,-.8573;-2.743,1.8536,1.2685;-2.1756,1.2598,.7366;2.7217,-.3301,1.7153;2.0298,-.9193,2.033;-.1884,-1.7646,-3.4261;-1.1045,-1.9825,-3.6253;2.681,-.7854,-.9922;2.4555,.1196,-1.3013;1.8338,-1.2446,-.9761;-.5135,.9693,-2.7241;-.3517,.0887,-3.1085;-.7883,.7565,-1.813;1.0668,1.8118,1.1361;1.6855,1.1098,1.4251;.4777,1.9722,1.9025; 0.000000 1.437495 0.000000 1.398904 2.281734 0.000000 1.408233 2.286747 2.295025 0.000000 1.440229 2.382471 2.311876 2.363954 0.000000 2.043543 2.801020 3.169169 2.505735 0.981442 0.000000 3.801392 3.427155 5.181220 3.540987 3.854552 3.214941 0.000000 4.264313 5.501619 4.412245 4.671625 3.171278 3.275077 6.374769 0.000000 3.070581 2.028335 3.443668 4.246259 3.374928 3.878238 4.568772 6.263773 0.000000 4.271026 5.461457 4.966678 3.698642 3.703716 3.220151 5.025536 3.140815 6.971137 0.000000 3.918844 5.217875 4.424866 3.614080 3.231670 2.954204 5.345757 2.227640 6.592465 0.981426 0.000000 4.615300 4.437229 5.738444 5.253323 3.662583 3.116411 3.502701 5.384717 4.307497 5.647123 5.559990 0.000000 4.214877 4.064777 5.177691 5.081284 3.204054 2.900911 3.963318 4.971063 3.689236 5.710703 5.458993 0.982046 0.000000 3.888537 5.061033 4.575697 3.058571 3.654264 3.252723 4.744539 3.705756 6.757007 0.962588 1.530505 5.914473 5.970240 0.000000 4.304756 4.388913 5.479666 4.771213 3.259717 2.534086 3.228932 4.736326 4.660296 4.737919 4.708965 0.966433 1.531657 5.051518 0.000000 3.625930 4.968187 3.696670 3.908427 2.778941 2.991318 6.045615 0.962159 5.962462 2.755891 1.783326 5.571399 5.165907 3.106513 4.907902 0.000000 2.741831 4.030393 2.959224 3.222674 1.809811 2.145071 5.277295 1.533299 4.999898 2.930054 2.088481 4.833935 4.385390 3.131781 4.240162 0.978475 0.000000 3.993275 3.905527 5.355848 3.406169 4.068080 3.351720 0.982933 6.282094 5.316212 4.475028 4.943262 4.120755 4.607931 4.132265 3.644946 5.901735 5.241117 0.000000 3.418406 3.427695 4.706572 2.617165 3.770781 3.212581 1.532807 6.084700 5.101922 4.237077 4.655831 4.636055 4.955594 3.719079 4.145397 5.572551 4.910741 0.962667 0.000000 3.908901 2.979923 4.168141 5.151327 3.995957 4.498223 5.277621 6.644496 0.965618 7.654519 7.223108 4.448673 3.739984 7.522697 4.948316 6.454136 5.515745 6.079465 5.952866 0.000000 4.073986 3.331422 4.003809 5.390785 4.218153 4.880976 6.035966 6.640044 1.517932 7.920107 7.393042 5.179213 4.380449 7.783335 5.613226 6.430354 5.539470 6.774381 6.555238 0.962536 0.000000 3.886016 3.052490 5.138841 4.225445 3.849250 3.458480 1.769522 6.662586 3.369682 6.118761 6.199710 2.758710 3.040784 5.943748 2.993159 6.441603 5.546002 2.745905 3.097473 3.887839 4.764003 0.000000 3.993476 3.393341 5.239584 4.476331 3.595604 3.121477 2.184855 6.142910 3.501690 5.859309 5.885134 1.778631 2.142348 5.838487 2.111201 6.052682 5.186585 3.061540 3.518279 3.880099 4.742774 0.982506 0.000000 3.082757 2.112446 4.261763 3.569964 3.249679 3.073768 2.100406 6.271244 2.556648 5.912539 5.887697 3.106314 3.104460 5.667383 3.281649 5.965251 5.028032 2.978012 3.033054 3.218973 4.024468 0.963712 1.534024 0.000000 3.773437 3.738525 4.288443 4.987390 2.817698 3.080642 5.027033 4.500311 2.963695 6.018679 5.501645 2.757871 1.782877 6.229935 3.067749 4.657569 3.850067 5.644755 5.715385 2.841186 3.142351 4.035194 3.400254 3.669667 0.000000 3.734859 3.369426 4.187501 5.015998 3.125846 3.496094 5.017684 5.259970 2.152528 6.609271 6.121235 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4.150239 2.165010 3.009752 3.284576 2.984429 3.220450 3.284408 6.542188 6.978475 4.564894 4.196196 4.524743 4.836647 5.417120 4.109166 0.979906 1.559027 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 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2.952431 3.383865 4.018131 1.830760 2.192730 4.570361 3.936204 2.813566 5.043551 4.560358 2.933045 2.100599 5.764027 2.932555 3.917585 3.034532 4.990218 4.668524 3.046504 3.512829 3.916846 3.402021 3.402523 0.980380 1.533228 0.000000 3.696619 4.230659 4.939998 3.664609 2.807674 1.833982 2.909208 4.422848 5.287807 2.770031 3.021813 2.799658 3.157792 3.265916 1.841041 3.914082 3.387043 2.809491 2.962927 5.845594 6.573747 3.652320 3.168761 3.738698 4.175409 4.747680 3.581215 0.000000 3.599920 4.026142 4.924596 3.257491 3.080071 2.147567 2.126293 5.029990 5.301905 3.249345 3.522792 3.228463 3.671278 3.492550 2.375071 4.382986 3.824144 1.867395 2.137732 5.956258 6.708026 3.286575 3.045808 3.416489 4.721666 5.140836 4.085254 0.978651 0.000000 4.009667 4.813593 5.104306 3.865099 3.053803 2.195597 3.671763 3.911896 5.961830 1.796171 2.167889 3.651742 3.914164 2.316314 2.681425 3.376871 3.078985 3.357277 3.383621 6.546188 7.199999 4.586395 4.137429 4.591523 4.703198 5.362618 4.032280 0.982525 1.579185 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2631,-1.2372,-.9077;-1.5942,-.6777,-1.1052;-.3971,-2.6386,-.9273;.5054,-.8206,-2.0392;.3169,-.8195,.3325;.6729,.095,.3099;-.2473,2.2045,-1.8098;2.7066,-2.3386,1.8218;-3.0459,-.865,.0331;4.0095,.443,.7814;3.6367,-.4669,.8277;-.8024,2.3246,1.7589;-1.0989,1.4474,2.0821;4.5579,.452,-.0128;.0955,2.1551,1.4131;2.7363,-2.0066,.9162;1.8303,-1.6671,.7352;.6312,2.0487,-2.2187;.6516,1.0865,-2.3453;-3.7001,-.8194,.7511;-4.0344,-1.7208,.8384;-1.8322,2.1467,-.8515;-1.5316,2.2709,.0752;-1.8796,1.1822,-.9502;-1.4719,-.3321,2.4312;-2.3352,-.4911,2.0018;-.8281,-.6083,1.7453;1.5665,1.6936,.4067;1.4312,1.9173,-.5364;2.4765,1.3336,.4933; 0.5057491 0.3836883 0.3447722 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.43D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 4.13885947e-01 -1.08999001e+00 1.76043797e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002282077 0.008317224 -0.003467640 0.007212883 -0.002914201 -0.006333779 -0.010008970 -0.003914222 -0.000857413 0.003442638 -0.000845017 0.008490980 -0.000872228 0.003336789 -0.001649204 0.000040602 -0.001169732 0.000149361 0.000632977 -0.000482474 -0.002191370 -0.000833448 0.003191876 -0.001566724 0.000946272 -0.000887500 0.005898246 0.000916662 0.002576990 0.001101460 -0.001707872 0.000128834 -0.001221385 0.002565166 0.000099600 -0.001736152 -0.001579893 -0.000082712 -0.001422253 0.000542100 -0.002922072 0.002005342 -0.001184328 0.001025719 0.004993370 -0.002533290 0.000472206 0.002613669 0.002872375 -0.004166198 -0.002419968 0.001964388 0.001528406 0.001246780 -0.002559276 -0.002422885 0.001935766 0.001990761 0.001695410 -0.002165473 -0.003041232 -0.001180632 -0.001816941 0.003491873 -0.000659404 0.000171247 0.000057299 0.001847797 -0.000880543 -0.005410117 -0.003022522 0.000219151 0.000229291 0.002782919 -0.002448743 0.000131620 -0.002403789 -0.001679228 -0.001245433 -0.001377600 0.005094362 0.000569607 0.001728468 -0.003920791 0.001426279 -0.000584993 0.000835012 -0.000338780 0.000303715 0.001022861 0.010008970 0.002888935 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59560664552 -1012.59560685172 -0.000000206200 -1012.59560685261 -0.000000000885 -1012.59560685383 -0.000000001226 -1012.59560685390 -0.000000000064 -1012.59560685 5 1.009313685791e+03 -4.556129196175e+03 1.464656401642e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT66903.800S Tue Aug 1 20:15:03 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.020911 -0.475387 -0.456392 -0.470351 -0.991269 0.472468 0.400715 0.305961 0.326853 -0.674535 0.395510 -0.753532 0.406591 0.293718 0.347746 -0.706039 0.385230 -0.712595 0.304289 -0.651358 0.313081 -0.722515 0.409290 0.305784 -0.789940 0.388471 0.385842 -0.919577 0.425970 0.435058 -1.00000 -24.64479 -24.64014 -24.63578 -19.12796 -19.12240 -19.12206 -19.11664 -19.11644 -19.11499 -19.11080 -19.11043 -19.10909 -6.85015 -1.19318 -1.15039 -1.14896 -1.02141 -1.01764 -1.01438 -1.00697 -1.00497 -1.00281 -0.99542 -0.99270 -0.98436 -0.57252 -0.54205 -0.53752 -0.53164 -0.52722 -0.52710 -0.52368 -0.51982 -0.51705 -0.51216 -0.49438 -0.48885 -0.43510 -0.42336 -0.42280 -0.41688 -0.41291 -0.40494 -0.40288 -0.40094 -0.39153 -0.39036 -0.37965 -0.37779 -0.37531 -0.36636 -0.35235 -0.32451 -0.32401 -0.32244 -0.31938 -0.31816 -0.31521 -0.31423 -0.31109 -0.30886 -0.00207 0.02037 0.02875 0.03189 0.06493 0.07300 0.07957 0.08524 0.08819 0.10606 0.11820 0.12828 0.12895 0.13510 0.13815 0.14073 0.14776 0.15479 0.15900 0.16193 0.17165 0.17219 0.17717 0.18741 0.19344 0.19849 0.20066 0.20399 0.21022 0.21933 0.22109 0.22797 0.22957 0.23410 0.23850 0.23980 0.25115 0.25571 0.25807 0.26365 0.26868 0.27132 0.27490 0.27898 0.28305 0.28799 0.29240 0.30059 0.30464 0.30617 0.30798 0.31163 0.31640 0.33061 0.33497 0.33620 0.35399 0.36027 0.38223 0.38790 0.40975 0.41546 0.42212 0.43787 0.44820 0.47105 0.48554 0.48924 0.50106 0.50966 0.51285 0.51880 0.52508 0.53713 0.54188 0.54595 0.56058 0.56445 0.56859 0.57698 0.59246 0.60049 0.61381 0.62220 0.63778 0.64251 0.65196 0.66833 0.67441 0.68334 0.70370 0.72034 0.77209 0.79623 0.94322 0.95452 0.96414 0.97331 0.98254 0.98778 0.99458 1.00441 1.01032 1.01531 1.02757 1.03375 1.03785 1.05062 1.05504 1.06739 1.07027 1.09003 1.09346 1.10218 1.10714 1.11324 1.11616 1.12057 1.13890 1.15589 1.17265 1.20964 1.22062 1.23937 1.24201 1.26496 1.27505 1.28863 1.30296 1.31183 1.32280 1.33037 1.33311 1.34599 1.35267 1.35957 1.36448 1.37278 1.38102 1.39042 1.39927 1.40694 1.41623 1.42281 1.42444 1.43217 1.44470 1.44777 1.45866 1.46999 1.47762 1.49211 1.50033 1.50650 1.52365 1.52806 1.54012 1.55515 1.57496 1.58501 1.59453 1.61721 1.63040 1.64053 1.64546 1.65616 1.68172 1.69817 1.71737 1.72464 1.74204 1.75233 1.76437 1.76965 1.79761 1.80414 1.84398 1.85991 2.02005 2.02249 2.04379 2.05759 2.08378 2.13470 2.18476 2.20292 2.21248 2.23865 2.25535 2.26972 2.27927 2.31494 2.33305 2.35389 2.38234 2.38846 2.41226 2.42510 2.43869 2.48828 2.53252 2.57252 2.59465 2.60876 2.64894 2.68535 2.69743 2.71130 2.72589 2.73621 2.74251 2.76254 2.77553 2.78410 2.80610 2.81219 2.84887 2.90986 3.07364 3.08309 3.08524 3.09430 3.09674 3.10968 3.11550 3.12658 3.14115 3.14337 3.14555 3.15646 3.15870 3.17295 3.17580 3.20057 3.21367 3.23164 3.24615 3.30498 3.32169 3.32366 3.34284 3.34306 3.36287 3.37153 3.38521 3.55612 3.69094 3.70413 3.70607 3.72920 3.74202 3.75897 3.78072 3.79072 3.79428 3.81213 3.81658 3.83515 3.85474 3.86143 3.88387 3.89372 3.91467 3.91665 3.92134 3.93215 3.94331 3.94797 3.95481 3.96398 3.97506 3.98802 4.09833 4.21716 4.23207 4.36891 4.64723 4.66773 5.00391 5.00798 5.02257 5.04777 5.05532 5.05653 5.06373 5.09661 5.24037 5.33551 5.36763 5.37053 5.39381 5.42403 5.43270 5.43780 5.48002 5.50353 5.64365 5.65889 5.66771 5.68333 5.70044 5.71859 5.73331 5.74007 5.77593 6.34286 6.35597 6.36643 6.42030 6.45591 6.46190 6.53302 6.63419 6.67609 14.56670 49.87880 49.88089 49.90834 49.91782 49.92326 49.93629 49.94975 49.96782 49.99890 66.84418 66.86086 66.87957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.014984 -0.482807 -0.450084 -0.474276 -0.903242 0.469866 0.374266 0.314605 0.325438 -0.726548 0.416971 -0.768088 0.383646 0.309347 0.379205 -0.724360 0.391000 -0.713024 0.317442 -0.683438 0.323119 -0.701451 0.381787 0.293314 -0.768105 0.386876 0.364624 -0.915475 0.399475 0.464935 -1.00000 1.16675077e+00 -1.78264718e+00 3.83049248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9656 -4.5310 0.9736 5.5021 -94.6446 -116.8989 -110.8782 11.4153 0.6984 -9.7259 12.8293 -9.4250 -3.4043 11.4153 0.6984 -9.7259 27.7573 -50.0242 -12.4451 -6.1161 -54.4828 -26.3401 17.3422 -42.4901 24.8894 -7.7951 -2132.7768 -1581.3324 -1210.4683 185.5179 -160.4586 94.0373 -58.7512 94.3599 6.4495 -584.2183 -556.1106 -490.7452 -65.8826 20.1970 -35.5584 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5956069 5.053E-9 7.544E-6 -5.7912689,-0.3246992,6.1159681,-4.2110619,7.9492047,9.0211643 C01 [X(B1F3H17O9)] -2.0343748 0.2906406 0.6802296 0.000012995 0.000010547 0.000023150 0.000005907 0.000001910 0.000001802 -0.000003429 -0.000003373 0.000005326 -0.000010770 0.000002593 -0.000017940 0.000008172 -0.000014738 -0.000013304 -0.000016536 -0.000001103 -0.000001229 -0.000003517 0.000006937 0.000013604 0.000000669 -0.000002603 -0.000001725 0.000000326 -0.000005648 0.000004353 0.000002964 -0.000002734 -0.000002348 -0.000007981 0.000002002 -0.000004762 -0.000015531 -0.000006516 0.000012683 0.000007058 0.000000962 0.000002015 -0.000006887 0.000008566 -0.000006723 0.000004217 -0.000000120 -0.000018514 0.000002079 0.000001969 -0.000004202 0.000000741 0.000002790 0.000001996 -0.000008958 0.000010224 -0.000000811 0.000008387 0.000000432 -0.000000277 0.000005663 -0.000016549 0.000007410 0.000004410 0.000002850 0.000004897 -0.000009154 -0.000005642 -0.000007269 0.000002058 0.000002083 0.000007487 0.000007765 0.000004179 -0.000000094 0.000002616 -0.000012374 -0.000003402 -0.000007792 0.000003804 0.000000244 0.000009894 -0.000001918 0.000002510 0.000009328 0.000003497 0.000001182 -0.000000567 0.000007845 -0.000000151 -0.000004125 0.000000131 -0.000005909 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8253,-1.2583,.2022;.049,-1.9075,-.7662;-2.1055,-1.8235,.0471;-.3078,-1.6077,1.4885;-.8896,.1578,.0037;-.1049,.6374,.347;2.6388,-.7778,.8568;-3.2411,2.0379,1.0861;-.1027,-1.8263,-2.6125;-.6474,2.8469,2.857;-1.4303,2.3789,2.4866;1.9352,1.7795,-1.5974;1.093,1.5795,-2.0584;-.5521,2.509,3.756;1.6667,1.9127,-.6675;-2.6976,1.456,1.6313;-2.1289,.9633,.9966;2.4042,-.6995,1.8065;1.53,-1.1185,1.8564;-.103,-1.5841,-3.5542;-.8973,-1.9971,-3.9153;2.6859,-.8621,-.9938;2.4912,.0632,-1.2594;1.8173,-1.2949,-1.0157;-.5857,1.0509,-2.633;-.4291,.2142,-3.1129;-.808,.7494,-1.7269;1.1705,1.7224,1.0952;1.6591,.9888,1.5205;.6066,2.1359,1.7853; Gaussian 16 GINC-BELVIS15 LAMSABHI Optimization acidity/ CONF48 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8253,-1.2583,.2022;.049,-1.9075,-.7662;-2.1055,-1.8235,.0471;-.3078,-1.6077,1.4885;-.8896,.1578,.0037;-.1049,.6374,.347;2.6388,-.7778,.8568;-3.2411,2.0379,1.0861;-.1027,-1.8263,-2.6125;-.6474,2.8469,2.857;-1.4303,2.3789,2.4866;1.9352,1.7795,-1.5974;1.093,1.5795,-2.0584;-.5521,2.509,3.756;1.6667,1.9127,-.6675;-2.6976,1.456,1.6313;-2.1289,.9633,.9966;2.4042,-.6995,1.8065;1.53,-1.1185,1.8564;-.103,-1.5841,-3.5542;-.8973,-1.9971,-3.9153;2.6859,-.8621,-.9938;2.4912,.0632,-1.2594;1.8173,-1.2949,-1.0157;-.5857,1.0509,-2.633;-.4291,.2142,-3.1129;-.808,.7494,-1.7269;1.1705,1.7224,1.0952;1.6591,.9888,1.5205;.6066,2.1359,1.7853; Optimization acidity/ CONF48 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 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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/9H2O/9Agua-BF3/acidity/water/CONF48/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 6 7 7 8 9 10 10 10 11 12 12 12 13 16 18 18 20 20 22 22 25 25 28 28 2 3 4 5 9 6 17 27 28 18 22 16 20 11 14 30 16 13 15 23 25 17 19 29 21 26 23 24 26 27 29 30 1.4573 1.4079 1.4299 1.4314 1.8543 0.9816 1.7807 1.8308 1.834 0.9814 1.8531 0.965 0.9723 0.9844 0.9651 1.7962 1.7859 0.9808 0.977 1.8355 1.8514 0.9843 0.9707 1.8674 0.9653 1.8802 0.9821 0.9707 0.9772 0.9804 0.9787 0.9825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 6 6 17 11 11 14 13 13 15 8 8 11 7 7 19 9 9 21 7 7 23 13 13 26 6 6 29 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 9 6 17 27 17 27 27 14 30 30 15 23 23 11 17 17 19 29 29 21 26 26 23 24 24 26 27 27 29 30 30 107.0628 105.7703 112.0551 109.2778 109.9408 112.5058 126.3754 113.51 113.6678 116.6677 98.0697 97.8798 114.3281 105.2181 98.2 110.3858 103.8432 98.9754 92.0288 111.0134 105.2434 99.0671 103.3297 91.1075 92.2221 104.8338 90.6307 110.7503 102.839 91.1507 103.6797 104.5662 90.3758 103.1164 94.6466 97.8433 107.2636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 18 2 10 12 5 12 20 5 18 10 5 18 2 10 12 5 12 20 5 18 10 6 7 9 11 13 17 23 26 27 29 30 6 7 9 11 13 17 23 26 27 29 30 28 22 20 16 25 16 22 25 25 28 28 28 22 20 16 25 16 22 25 25 28 28 4 1 12 2 4 10 1 1 9 1 1 4 1 12 2 4 10 1 1 9 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.5102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.9775 167.3184 172.7246 169.5941 171.3422 172.6951 164.3648 176.9433 164.483 173.3574 188.9634 176.3904 181.5778 183.781 177.6854 182.0733 182.7479 177.4337 190.1128 191.6767 172.7137 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 27 27 1 1 6 6 17 17 1 1 17 17 27 27 14 14 30 30 11 11 14 14 13 13 15 15 15 15 23 23 19 19 29 29 7 7 19 19 9 9 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 20 20 20 20 2 2 2 5 5 5 5 5 5 5 5 5 20 20 16 16 16 16 16 16 25 25 25 25 25 25 28 28 28 28 28 28 16 16 16 16 28 28 28 28 22 22 22 22 25 25 25 25 22 22 22 22 28 28 28 28 25 25 25 25 9 9 9 6 17 27 6 17 27 6 17 27 21 26 8 11 8 11 8 11 13 26 13 26 13 26 29 30 29 30 29 30 8 17 8 17 6 29 6 29 7 24 7 24 26 27 26 27 23 24 23 24 6 30 6 30 13 27 13 27 63.7416 -179.8007 -56.8736 -77.8174 171.2167 34.8752 163.251 52.2852 -84.0564 41.2134 -69.7525 153.906 -69.5993 40.1746 -131.1794 115.2615 110.152 -3.4071 8.884 -104.6751 -105.8684 -2.1826 13.4079 117.0937 115.1206 -141.1937 -2.1211 -110.1951 116.2796 8.2056 -128.6392 123.2868 140.1696 -110.7328 -107.2115 1.8861 -4.7447 -100.6696 104.1171 8.1921 -116.3796 -23.4898 -12.4228 80.467 -128.2521 -25.5457 -35.4108 67.2956 103.0128 -0.4677 11.1751 -92.3053 73.4324 169.3455 -29.9762 65.9369 77.4219 -13.6244 -178.4884 90.4653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00074 0.00107 0.00179 0.00201 0.00208 0.00261 0.00303 0.00313 0.00347 0.00372 0.00459 0.00495 0.00520 0.00592 0.00643 0.00657 0.00691 0.00708 0.00803 0.00812 0.00887 0.00947 0.01016 0.01062 0.01103 0.01132 0.01237 0.01289 0.01319 0.01389 0.01442 0.01502 0.01530 0.01591 0.01638 0.01694 0.01785 0.01886 0.01966 0.01998 0.02023 0.02075 0.02586 0.02815 0.03447 0.03788 0.04233 0.04665 0.05166 0.05704 0.06037 0.06178 0.06242 0.06396 0.06489 0.07117 0.07283 0.09744 0.10826 0.12963 0.15898 0.16826 0.20315 0.24020 0.29006 0.34353 0.38410 0.43246 0.43756 0.44600 0.44954 0.45840 0.45937 0.46294 0.47036 0.47285 0.48008 0.49281 0.49648 0.49808 0.52626 0.52688 0.52764 0.56270 Angle between quadratic step and forces= 67.81 degrees. 1 2 0.00062987 0.00000054 0.00000053 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.75390 2.66061 2.70203 2.70499 3.50418 1.85503 3.36496 3.45964 3.46572 1.85455 3.50181 1.82366 1.83744 1.86031 1.82376 3.39427 3.37482 1.85335 1.84633 3.46868 3.49858 1.86007 1.83427 3.52887 1.82409 3.55308 1.85595 1.83438 1.84657 1.85265 1.84938 1.85670 1.86860 1.84604 1.95573 1.90726 1.91883 1.96360 2.20567 1.98112 1.98388 2.03623 1.71164 1.70832 1.99540 1.83640 1.71391 1.92660 1.81241 1.72745 1.60621 1.93755 1.83684 1.72905 1.80344 1.59013 1.60958 1.82969 1.58180 1.93296 1.79488 1.59088 1.80955 1.82502 1.57736 1.79972 1.65189 1.70769 1.87210 3.20286 2.93176 2.92026 3.01461 2.95998 2.99049 3.01410 2.86871 3.08824 2.87077 3.02566 3.29803 3.07859 3.16913 3.20758 3.10119 3.17778 3.18955 3.09680 3.31809 3.34539 3.01442 1.11250 -3.13811 -0.99263 -1.35817 2.98830 0.60869 2.84927 0.91255 -1.46706 0.71931 -1.21741 2.68617 -1.21474 0.70118 -2.28951 2.01169 1.92251 -0.05947 0.15505 -1.82693 -1.84775 -0.03809 0.23401 2.04367 2.00923 -2.46429 -0.03702 -1.92327 2.02946 0.14322 -2.24518 2.15176 2.44642 -1.93265 -1.87119 0.03292 -0.08281 -1.75702 1.81719 0.14298 -2.03121 -0.40997 -0.21682 1.40441 -2.23842 -0.44586 -0.61804 1.17453 1.79791 -0.00816 0.19504 -1.61103 1.28164 2.95564 -0.52318 1.15082 1.35127 -0.23779 -3.11521 1.57892 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -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 -0.00000 -0.00000 -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 -0.00001 -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 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00014 -0.00000 -0.00035 -0.00005 0.00023 -0.00052 0.00080 -0.00003 0.00054 -0.00001 0.00000 0.00002 -0.00001 -0.00017 -0.00046 -0.00002 -0.00004 -0.00029 -0.00018 -0.00002 -0.00002 -0.00067 -0.00001 0.00051 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00005 -0.00001 -0.00003 0.00007 -0.00051 0.00005 -0.00053 0.00017 -0.00035 -0.00011 0.00072 0.00001 0.00013 0.00061 0.00005 -0.00015 0.00022 -0.00002 -0.00000 0.00007 -0.00002 0.00017 0.00058 -0.00001 -0.00003 -0.00189 -0.00052 -0.00001 0.00003 0.00060 -0.00020 -0.00004 -0.00035 -0.00036 -0.00007 0.00008 -0.00006 0.00006 -0.00014 -0.00020 0.00015 0.00006 -0.00034 0.00014 0.00018 0.00025 -0.00023 -0.00008 -0.00031 0.00001 0.00000 0.00012 -0.00035 0.00022 -0.00051 -0.00016 0.00022 -0.00058 -0.00058 -0.00051 -0.00028 0.00048 -0.00026 -0.00022 0.00054 -0.00020 -0.00023 0.00052 -0.00022 0.00297 0.00097 0.00003 -0.00002 0.00035 0.00030 0.00049 0.00044 -0.00013 0.00052 0.00003 0.00068 -0.00022 0.00043 0.00040 0.00055 -0.00035 -0.00020 0.00032 0.00047 -0.00087 -0.00087 -0.00020 -0.00019 0.00005 0.00051 0.00031 0.00076 -0.00025 -0.00032 -0.00016 -0.00024 -0.00006 -0.00016 0.00013 0.00002 0.00068 0.00066 0.00008 0.00006 0.00000 -0.00049 0.00007 -0.00042 -0.00034 -0.00012 -0.00044 -0.00022 0.00002 0.00004 -0.00014 -0.00000 -0.00035 -0.00005 0.00023 -0.00052 0.00080 -0.00003 0.00054 -0.00001 0.00000 0.00002 -0.00001 -0.00017 -0.00046 -0.00002 -0.00004 -0.00029 -0.00018 -0.00002 -0.00002 -0.00067 -0.00001 0.00051 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00005 -0.00001 -0.00003 0.00007 -0.00051 0.00005 -0.00053 0.00017 -0.00035 -0.00011 0.00072 0.00001 0.00013 0.00061 0.00005 -0.00015 0.00022 -0.00002 -0.00000 0.00007 -0.00002 0.00017 0.00058 -0.00002 -0.00003 -0.00189 -0.00052 -0.00001 0.00003 0.00060 -0.00020 -0.00004 -0.00035 -0.00036 -0.00007 0.00008 -0.00006 0.00006 -0.00014 -0.00020 0.00015 0.00006 -0.00034 0.00014 0.00018 0.00025 -0.00023 -0.00008 -0.00031 0.00001 0.00000 0.00012 -0.00035 0.00022 -0.00051 -0.00016 0.00022 -0.00058 -0.00058 -0.00051 -0.00028 0.00048 -0.00026 -0.00022 0.00054 -0.00020 -0.00023 0.00052 -0.00022 0.00297 0.00097 0.00003 -0.00002 0.00035 0.00030 0.00049 0.00044 -0.00012 0.00052 0.00003 0.00068 -0.00022 0.00043 0.00040 0.00055 -0.00035 -0.00020 0.00032 0.00047 -0.00087 -0.00087 -0.00020 -0.00019 0.00005 0.00051 0.00031 0.00076 -0.00025 -0.00032 -0.00016 -0.00024 -0.00006 -0.00016 0.00013 0.00002 0.00068 0.00066 0.00008 0.00006 0.00000 -0.00049 0.00007 -0.00042 -0.00034 -0.00012 -0.00044 -0.00022 2.75392 2.66065 2.70189 2.70498 3.50382 1.85498 3.36519 3.45912 3.46652 1.85452 3.50235 1.82366 1.83744 1.86033 1.82375 3.39410 3.37436 1.85333 1.84629 3.46839 3.49840 1.86005 1.83426 3.52820 1.82408 3.55359 1.85596 1.83436 1.84655 1.85267 1.84940 1.85670 1.86859 1.84606 1.95568 1.90725 1.91880 1.96367 2.20515 1.98117 1.98334 2.03641 1.71129 1.70822 1.99612 1.83641 1.71404 1.92720 1.81245 1.72730 1.60643 1.93752 1.83684 1.72911 1.80343 1.59029 1.61016 1.82968 1.58177 1.93107 1.79436 1.59086 1.80958 1.82563 1.57716 1.79969 1.65154 1.70733 1.87204 3.20294 2.93170 2.92032 3.01447 2.95977 2.99063 3.01416 2.86837 3.08838 2.87095 3.02591 3.29780 3.07851 3.16882 3.20759 3.10120 3.17790 3.18921 3.09702 3.31758 3.34523 3.01464 1.11192 -3.13870 -0.99314 -1.35845 2.98877 0.60843 2.84905 0.91308 -1.46726 0.71908 -1.21689 2.68595 -1.21177 0.70215 -2.28949 2.01167 1.92286 -0.05916 0.15554 -1.82648 -1.84788 -0.03757 0.23404 2.04435 2.00901 -2.46387 -0.03662 -1.92272 2.02912 0.14302 -2.24485 2.15224 2.44555 -1.93352 -1.87139 0.03273 -0.08276 -1.75651 1.81749 0.14374 -2.03145 -0.41030 -0.21698 1.40418 -2.23848 -0.44602 -0.61791 1.17455 1.79859 -0.00750 0.19512 -1.61097 1.28164 2.95515 -0.52311 1.15040 1.35092 -0.23791 -3.11565 1.57870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.003860 0.000630 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.133580e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1069.5862940691 30 30 30 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) -0.0334857296 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.457299 0.000000 1.407935 2.304359 0.000000 1.429853 2.302354 2.314310 0.000000 1.431417 2.395674 2.325058 2.379139 0.000000 2.033130 2.781968 3.185638 2.526783 0.981642 0.000000 3.558026 3.258451 4.925168 3.125738 3.748688 3.128940 0.000000 4.181196 5.460985 4.156933 4.696469 3.199392 3.513370 6.523334 0.000000 2.961013 1.854330 3.329336 4.111970 3.376458 3.850768 4.544354 6.201783 0.000000 4.892020 6.018013 5.642178 4.672383 3.928236 3.387660 5.285606 3.243100 7.214620 0.000000 4.337512 5.580576 4.905904 4.260217 3.375031 3.060703 5.401733 2.314448 6.741519 0.984435 0.000000 4.481925 4.224119 5.658011 5.101704 3.629439 3.040905 3.613606 5.836267 4.264438 5.258378 5.325919 0.000000 4.104131 3.862588 5.122877 4.970075 3.194395 2.847561 4.055275 5.374237 3.651915 5.366216 5.259630 0.980750 0.000000 5.186185 6.349576 5.910981 4.706211 4.440923 3.914630 5.421288 3.818434 7.717177 0.965093 1.548965 5.947935 6.113741 0.000000 4.125799 4.149843 5.357195 4.576079 3.172533 2.407130 3.241465 5.213217 4.571036 4.318519 4.444949 0.977034 1.541105 4.984584 0.000000 3.593721 4.960300 3.689915 3.888124 2.757374 3.006918 5.836621 0.965041 5.959599 2.764078 1.785878 5.656105 5.291256 3.197800 4.953789 0.000000 2.695570 4.011556 2.944255 3.188852 1.780659 2.150609 5.077634 1.549085 4.991351 3.033785 2.170776 4.890020 4.482597 3.534071 4.251795 0.984309 0.000000 3.649068 3.691205 4.969505 2.877632 3.851488 3.195715 0.981386 6.315159 5.204008 4.794977 4.964093 4.236992 4.674503 4.778554 3.672584 5.541138 4.895913 0.000000 2.881561 3.113479 4.121585 1.937070 3.303908 2.834429 1.531188 5.772312 4.810140 4.633147 4.625198 4.526707 4.774503 4.593751 3.946699 4.954876 4.296635 0.970655 0.000000 3.839079 2.810821 4.127482 5.046918 4.038737 4.489337 5.255893 6.670782 0.972331 7.812361 7.345680 4.392857 3.698148 8.390109 4.867531 6.546988 5.594953 5.983769 5.670760 0.000000 4.183875 3.289419 4.146089 5.449787 4.472334 5.072971 6.063252 6.840240 1.535493 8.330044 7.772905 5.259061 4.494536 8.903486 5.692853 6.777102 5.865792 6.732158 6.322608 0.965267 0.000000 3.730458 2.845744 4.996511 3.959806 3.849588 3.440124 1.853080 6.918483 3.365469 6.300413 6.289717 2.811768 3.103634 6.664031 2.973984 6.422310 5.520557 2.819097 3.086258 3.854248 4.760527 0.000000 3.857694 3.176668 5.137649 4.263458 3.610233 3.106374 2.281954 6.500756 3.482684 5.877401 5.896896 1.835547 2.211969 6.355930 2.109693 6.100715 5.219691 3.160530 3.468134 3.835271 4.772800 0.982126 0.000000 2.910030 1.888021 4.098434 3.299251 3.236788 3.047181 2.109131 6.411928 2.553158 6.182745 6.025798 3.131183 3.142350 6.546207 3.229951 5.912517 4.972105 2.943415 2.891763 3.196131 4.033557 0.970711 1.535507 0.000000 3.664439 3.555293 4.213583 4.912435 2.800314 3.046690 5.091180 4.675115 2.917571 5.776568 5.356049 2.821041 1.851367 6.553301 3.111189 4.775736 3.944973 5.631353 5.416315 2.832843 3.321362 4.129186 3.511349 3.727324 0.000000 3.649018 3.199610 4.116791 4.950459 3.150895 3.500679 5.114112 5.372610 2.126232 6.528207 6.086287 3.215011 2.300517 7.243080 3.641028 5.403244 4.509817 5.749982 5.505206 1.880209 2.398531 3.918187 3.462060 3.423721 0.977164 0.000000 2.784412 2.952431 3.383865 4.018131 1.830760 2.192730 4.570361 3.936204 2.813566 5.043551 4.560358 2.933045 2.100599 5.764027 2.932555 3.917585 3.034532 4.990218 4.668524 3.046504 3.512829 3.916846 3.402021 3.402523 0.980380 1.533228 0.000000 3.696619 4.230659 4.939998 3.664609 2.807674 1.833982 2.909208 4.422848 5.287807 2.770031 3.021813 2.799658 3.157792 3.265916 1.841041 3.914082 3.387043 2.809491 2.962927 5.845594 6.573747 3.652320 3.168761 3.738698 4.175409 4.747680 3.581215 0.000000 3.599920 4.026142 4.924596 3.257491 3.080071 2.147567 2.126293 5.029990 5.301905 3.249345 3.522792 3.228463 3.671278 3.492550 2.375071 4.382986 3.824144 1.867395 2.137732 5.956258 6.708026 3.286575 3.045808 3.416489 4.721666 5.140836 4.085254 0.978651 0.000000 4.009667 4.813593 5.104306 3.865099 3.053803 2.195597 3.671763 3.911896 5.961830 1.796171 2.167889 3.651742 3.914164 2.316314 2.681425 3.376871 3.078985 3.357277 3.383621 6.546188 7.199999 4.586395 4.137429 4.591523 4.703198 5.362618 4.032280 0.982525 1.579185 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2631,-1.2372,-.9077;-1.5942,-.6777,-1.1052;-.3971,-2.6386,-.9273;.5054,-.8206,-2.0392;.3169,-.8195,.3325;.6729,.095,.3099;-.2473,2.2045,-1.8098;2.7066,-2.3386,1.8218;-3.0459,-.865,.0331;4.0095,.443,.7814;3.6367,-.4669,.8277;-.8024,2.3246,1.7589;-1.0989,1.4474,2.0821;4.5579,.452,-.0128;.0955,2.1551,1.4131;2.7363,-2.0066,.9162;1.8303,-1.6671,.7352;.6312,2.0487,-2.2187;.6516,1.0865,-2.3453;-3.7001,-.8194,.7511;-4.0344,-1.7208,.8384;-1.8322,2.1467,-.8515;-1.5316,2.2709,.0752;-1.8796,1.1822,-.9502;-1.4719,-.3321,2.4312;-2.3352,-.4911,2.0018;-.8281,-.6083,1.7453;1.5665,1.6936,.4067;1.4312,1.9173,-.5364;2.4765,1.3336,.4933; 0.5057491 0.3836883 0.3447722 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= 388 RedAO= T EigKep= 1.43D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59560685390 -1012.59560685 1 1.009313679698e+03 -4.556129189255e+03 1.464656400816e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.62D+01 1.03D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.36D+00 1.51D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.43D-02 2.62D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.31D-04 1.19D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.43D-07 4.24D-05. 61 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.28D-10 1.80D-06. 9 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.20D-13 4.31D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.68D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 523 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.322 1.200 118.368 -0.438 -1.586 116.661 113.666 1.210 111.211 -1.751 -1.484 109.287 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16620.700S Tue Aug 1 20:49:43 2023 -24.64479 -24.64014 -24.63578 -19.12796 -19.12240 -19.12205 -19.11664 -19.11644 -19.11499 -19.11080 -19.11043 -19.10909 -6.85015 -1.19318 -1.15039 -1.14896 -1.02141 -1.01764 -1.01438 -1.00697 -1.00497 -1.00281 -0.99542 -0.99270 -0.98436 -0.57252 -0.54205 -0.53752 -0.53164 -0.52722 -0.52710 -0.52368 -0.51982 -0.51705 -0.51216 -0.49438 -0.48885 -0.43510 -0.42336 -0.42280 -0.41688 -0.41291 -0.40494 -0.40288 -0.40094 -0.39153 -0.39036 -0.37965 -0.37779 -0.37531 -0.36636 -0.35235 -0.32451 -0.32401 -0.32244 -0.31938 -0.31816 -0.31521 -0.31423 -0.31109 -0.30886 -0.00207 0.02037 0.02875 0.03189 0.06493 0.07300 0.07957 0.08524 0.08819 0.10606 0.11820 0.12828 0.12895 0.13510 0.13815 0.14073 0.14776 0.15479 0.15900 0.16193 0.17165 0.17219 0.17717 0.18741 0.19344 0.19849 0.20066 0.20399 0.21022 0.21933 0.22109 0.22797 0.22957 0.23410 0.23850 0.23980 0.25115 0.25571 0.25807 0.26365 0.26868 0.27132 0.27490 0.27898 0.28305 0.28799 0.29240 0.30059 0.30464 0.30617 0.30798 0.31163 0.31640 0.33061 0.33497 0.33620 0.35399 0.36027 0.38223 0.38790 0.40975 0.41546 0.42212 0.43787 0.44820 0.47105 0.48554 0.48924 0.50106 0.50966 0.51285 0.51880 0.52508 0.53713 0.54188 0.54595 0.56058 0.56445 0.56859 0.57698 0.59246 0.60049 0.61381 0.62220 0.63778 0.64251 0.65196 0.66833 0.67441 0.68334 0.70370 0.72034 0.77209 0.79623 0.94322 0.95452 0.96414 0.97331 0.98254 0.98778 0.99458 1.00441 1.01032 1.01531 1.02757 1.03375 1.03785 1.05062 1.05504 1.06739 1.07027 1.09003 1.09346 1.10218 1.10714 1.11324 1.11616 1.12057 1.13890 1.15589 1.17265 1.20964 1.22062 1.23937 1.24201 1.26496 1.27505 1.28863 1.30296 1.31183 1.32280 1.33037 1.33311 1.34599 1.35267 1.35957 1.36448 1.37278 1.38102 1.39042 1.39927 1.40694 1.41623 1.42281 1.42444 1.43217 1.44470 1.44777 1.45866 1.46999 1.47762 1.49211 1.50033 1.50650 1.52365 1.52806 1.54012 1.55515 1.57496 1.58501 1.59453 1.61721 1.63040 1.64053 1.64546 1.65616 1.68172 1.69817 1.71737 1.72464 1.74204 1.75233 1.76437 1.76965 1.79761 1.80414 1.84398 1.85991 2.02005 2.02249 2.04379 2.05759 2.08378 2.13470 2.18476 2.20292 2.21248 2.23865 2.25535 2.26972 2.27927 2.31494 2.33305 2.35389 2.38234 2.38846 2.41226 2.42510 2.43869 2.48828 2.53252 2.57252 2.59465 2.60876 2.64894 2.68535 2.69743 2.71130 2.72589 2.73621 2.74251 2.76254 2.77553 2.78410 2.80610 2.81219 2.84887 2.90986 3.07364 3.08309 3.08524 3.09430 3.09674 3.10968 3.11550 3.12658 3.14115 3.14337 3.14555 3.15646 3.15870 3.17295 3.17580 3.20057 3.21367 3.23164 3.24615 3.30498 3.32169 3.32366 3.34284 3.34306 3.36287 3.37153 3.38521 3.55612 3.69094 3.70413 3.70607 3.72920 3.74202 3.75897 3.78072 3.79072 3.79428 3.81213 3.81658 3.83515 3.85474 3.86143 3.88387 3.89372 3.91467 3.91665 3.92134 3.93215 3.94331 3.94797 3.95481 3.96398 3.97506 3.98802 4.09833 4.21716 4.23207 4.36891 4.64723 4.66773 5.00391 5.00798 5.02257 5.04777 5.05532 5.05653 5.06373 5.09661 5.24037 5.33551 5.36763 5.37053 5.39381 5.42403 5.43270 5.43780 5.48002 5.50353 5.64365 5.65889 5.66771 5.68333 5.70044 5.71859 5.73331 5.74007 5.77593 6.34286 6.35597 6.36643 6.42030 6.45591 6.46190 6.53302 6.63419 6.67609 14.56670 49.87880 49.88090 49.90834 49.91782 49.92326 49.93629 49.94975 49.96782 49.99890 66.84418 66.86086 66.87957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.014984 -0.482807 -0.450084 -0.474277 -0.903242 0.469866 0.374266 0.314605 0.325438 -0.726547 0.416971 -0.768088 0.383646 0.309346 0.379205 -0.724359 0.391000 -0.713023 0.317441 -0.683438 0.323119 -0.701452 0.381787 0.293314 -0.768105 0.386876 0.364624 -0.915476 0.399475 0.464935 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.014984 -0.482807 -0.450084 -0.474277 -0.433376 -0.000230 -0.005238 -0.018754 -0.021316 -0.034881 -0.026350 -0.016605 -0.051066 -1.00000 1.16675141e+00 -1.78264654e+00 3.83049972e-01 1.22321901e+02 1.19994211e+00 1.18367685e+02 -4.38239870e-01 -1.58619802e+00 1.16661064e+02 -4.2510 -0.0011 0.0005 0.0010 7.4430 15.3444 28.5953 37.6541 40.7179 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5294 37.4208 40.6301 51.3630 56.0203 64.1143 71.6391 73.5556 81.2085 88.1137 128.0768 141.6012 144.6567 151.8136 157.8434 177.0673 184.0208 189.7175 193.1699 204.9788 208.6059 218.4770 221.6689 228.1699 256.9948 269.7960 295.8916 315.5609 356.5291 363.7644 399.7187 427.1340 450.2747 458.7535 462.6739 471.9957 501.6557 509.7328 513.0529 517.6886 539.5050 596.4164 609.5832 632.6495 646.6703 659.0634 693.0344 703.2318 724.2085 744.5091 751.4912 774.6500 804.9465 831.8545 868.9348 897.0173 955.6218 1064.7972 1241.1220 1602.1585 1607.7837 1616.0774 1618.2137 1649.5115 1651.9452 1661.0009 1666.3481 3361.5626 3412.1705 3421.8369 3428.2202 3456.1795 3469.1150 3492.7164 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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) 0 1-A -1012.5956069 4.303E-9 7.542E-6 0.2241062 0.2502149 -1012.345392 -1012.3444478 -1012.4274195 -5.791276,-0.3246937,6.1159697,-4.2110596,7.9492099,9.0211695 C01 [X(B1F3H17O9)] -2.0343745 0.2906417 0.6802298 2.2737877 0.0192961 -0.057551 -0.0507092 2.53257 0.0406575 0.0197959 -0.0101508 2.2765308 -1.0145726 0.1632997 0.3310468 0.176947 -0.8164821 -0.2555428 0.3264101 -0.2282525 -1.1367775 -1.2057486 -0.2954288 -0.0512713 -0.2822573 -0.7621096 -0.0378057 -0.072654 -0.0370427 -0.5981352 -0.8301906 0.0419203 -0.2753257 0.0368418 -0.7139063 0.1892371 -0.2780857 0.1940546 -1.210615 -1.0998737 -0.0388973 0.0823631 -0.0320137 -1.7196846 -0.0375807 0.0796098 -0.0056445 -1.2281222 0.6739017 0.2678396 0.1472162 0.2884204 0.6032488 0.1668842 0.1442106 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0.0792382 0.0333744 -1.19351 -0.1753855 0.0568392 -0.1419578 -1.079385 0.5266097 -0.1959821 0.0751807 -0.1931807 0.8172605 -0.0717111 0.0688073 -0.0649196 0.3289965 0.7047589 -0.1583267 -0.2823945 -0.1633222 0.5167717 0.2305984 -0.2500908 0.1935582 0.5768207 118.6763405|-0.5025839|117.5810988|0.830142|2.8998563|121.0932102 0.000013069 0.000010556 0.000023013 0.000005902 0.000001943 0.000001829 -0.000003502 -0.000003403 0.000005322 -0.000010751 0.000002556 -0.000017830 0.000008167 -0.000014713 -0.000013321 -0.000016530 -0.000001108 -0.000001223 -0.000003560 0.000006941 0.000013795 0.000000697 -0.000002653 -0.000001699 0.000000337 -0.000005667 0.000004375 0.000002878 -0.000002889 -0.000002307 -0.000007835 0.000002105 -0.000004651 -0.000015542 -0.000006538 0.000012695 0.000007076 0.000000961 0.000002024 -0.000006922 0.000008627 -0.000006845 0.000004221 -0.000000127 -0.000018526 0.000002082 0.000001965 -0.000004298 0.000000667 0.000002830 0.000002046 -0.000009062 0.000010186 -0.000000966 0.000008530 0.000000481 -0.000000284 0.000005625 -0.000016536 0.000007378 0.000004433 0.000002864 0.000004909 -0.000008944 -0.000005742 -0.000007285 0.000002009 0.000002276 0.000007451 0.000007590 0.000004103 -0.000000075 0.000002604 -0.000012350 -0.000003411 -0.000007785 0.000003776 0.000000234 0.000009897 -0.000001924 0.000002529 0.000009329 0.000003525 0.000001150 -0.000000533 0.000007795 -0.000000143 -0.000004146 0.000000159 -0.000005885 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8253,-1.2583,.2022;.049,-1.9075,-.7662;-2.1055,-1.8235,.0471;-.3078,-1.6077,1.4885;-.8896,.1578,.0037;-.1049,.6374,.347;2.6388,-.7778,.8568;-3.2411,2.0379,1.0861;-.1027,-1.8263,-2.6125;-.6474,2.8469,2.857;-1.4303,2.3789,2.4866;1.9352,1.7795,-1.5974;1.093,1.5795,-2.0584;-.5521,2.509,3.756;1.6667,1.9127,-.6675;-2.6976,1.456,1.6313;-2.1289,.9633,.9966;2.4042,-.6995,1.8065;1.53,-1.1185,1.8564;-.103,-1.5841,-3.5542;-.8973,-1.9971,-3.9153;2.6859,-.8621,-.9938;2.4912,.0632,-1.2594;1.8173,-1.2949,-1.0157;-.5857,1.0509,-2.633;-.4291,.2142,-3.1129;-.808,.7494,-1.7269;1.1705,1.7224,1.0952;1.6591,.9888,1.5205;.6066,2.1359,1.7853; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8253,-1.2583,.2022;.049,-1.9075,-.7662;-2.1055,-1.8235,.0471;-.3078,-1.6077,1.4885;-.8896,.1578,.0037;-.1049,.6374,.347;2.6388,-.7778,.8568;-3.2411,2.0379,1.0861;-.1027,-1.8263,-2.6125;-.6474,2.8469,2.857;-1.4303,2.3789,2.4866;1.9352,1.7795,-1.5974;1.093,1.5795,-2.0584;-.5521,2.509,3.756;1.6667,1.9127,-.6675;-2.6976,1.456,1.6313;-2.1289,.9633,.9966;2.4042,-.6995,1.8065;1.53,-1.1185,1.8564;-.103,-1.5841,-3.5542;-.8973,-1.9971,-3.9153;2.6859,-.8621,-.9938;2.4912,.0632,-1.2594;1.8173,-1.2949,-1.0157;-.5857,1.0509,-2.633;-.4291,.2142,-3.1129;-.808,.7494,-1.7269;1.1705,1.7224,1.0952;1.6591,.9888,1.5205;.6066,2.1359,1.7853; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF48 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 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 401 A 388 A 388 604 401 61 61 1069.5862940691 30 30 30 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) -0.0334857296 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.457299 0.000000 1.407935 2.304359 0.000000 1.429853 2.302354 2.314310 0.000000 1.431417 2.395674 2.325058 2.379139 0.000000 2.033130 2.781968 3.185638 2.526783 0.981642 0.000000 3.558026 3.258451 4.925168 3.125738 3.748688 3.128940 0.000000 4.181196 5.460985 4.156933 4.696469 3.199392 3.513370 6.523334 0.000000 2.961013 1.854330 3.329336 4.111970 3.376458 3.850768 4.544354 6.201783 0.000000 4.892020 6.018013 5.642178 4.672383 3.928236 3.387660 5.285606 3.243100 7.214620 0.000000 4.337512 5.580576 4.905904 4.260217 3.375031 3.060703 5.401733 2.314448 6.741519 0.984435 0.000000 4.481925 4.224119 5.658011 5.101704 3.629439 3.040905 3.613606 5.836267 4.264438 5.258378 5.325919 0.000000 4.104131 3.862588 5.122877 4.970075 3.194395 2.847561 4.055275 5.374237 3.651915 5.366216 5.259630 0.980750 0.000000 5.186185 6.349576 5.910981 4.706211 4.440923 3.914630 5.421288 3.818434 7.717177 0.965093 1.548965 5.947935 6.113741 0.000000 4.125799 4.149843 5.357195 4.576079 3.172533 2.407130 3.241465 5.213217 4.571036 4.318519 4.444949 0.977034 1.541105 4.984584 0.000000 3.593721 4.960300 3.689915 3.888124 2.757374 3.006918 5.836621 0.965041 5.959599 2.764078 1.785878 5.656105 5.291256 3.197800 4.953789 0.000000 2.695570 4.011556 2.944255 3.188852 1.780659 2.150609 5.077634 1.549085 4.991351 3.033785 2.170776 4.890020 4.482597 3.534071 4.251795 0.984309 0.000000 3.649068 3.691205 4.969505 2.877632 3.851488 3.195715 0.981386 6.315159 5.204008 4.794977 4.964093 4.236992 4.674503 4.778554 3.672584 5.541138 4.895913 0.000000 2.881561 3.113479 4.121585 1.937070 3.303908 2.834429 1.531188 5.772312 4.810140 4.633147 4.625198 4.526707 4.774503 4.593751 3.946699 4.954876 4.296635 0.970655 0.000000 3.839079 2.810821 4.127482 5.046918 4.038737 4.489337 5.255893 6.670782 0.972331 7.812361 7.345680 4.392857 3.698148 8.390109 4.867531 6.546988 5.594953 5.983769 5.670760 0.000000 4.183875 3.289419 4.146089 5.449787 4.472334 5.072971 6.063252 6.840240 1.535493 8.330044 7.772905 5.259061 4.494536 8.903486 5.692853 6.777102 5.865792 6.732158 6.322608 0.965267 0.000000 3.730458 2.845744 4.996511 3.959806 3.849588 3.440124 1.853080 6.918483 3.365469 6.300413 6.289717 2.811768 3.103634 6.664031 2.973984 6.422310 5.520557 2.819097 3.086258 3.854248 4.760527 0.000000 3.857694 3.176668 5.137649 4.263458 3.610233 3.106374 2.281954 6.500756 3.482684 5.877401 5.896896 1.835547 2.211969 6.355930 2.109693 6.100715 5.219691 3.160530 3.468134 3.835271 4.772800 0.982126 0.000000 2.910030 1.888021 4.098434 3.299251 3.236788 3.047181 2.109131 6.411928 2.553158 6.182745 6.025798 3.131183 3.142350 6.546207 3.229951 5.912517 4.972105 2.943415 2.891763 3.196131 4.033557 0.970711 1.535507 0.000000 3.664439 3.555293 4.213583 4.912435 2.800314 3.046690 5.091180 4.675115 2.917571 5.776568 5.356049 2.821041 1.851367 6.553301 3.111189 4.775736 3.944973 5.631353 5.416315 2.832843 3.321362 4.129186 3.511349 3.727324 0.000000 3.649018 3.199610 4.116791 4.950459 3.150895 3.500679 5.114112 5.372610 2.126232 6.528207 6.086287 3.215011 2.300517 7.243080 3.641028 5.403244 4.509817 5.749982 5.505206 1.880209 2.398531 3.918187 3.462060 3.423721 0.977164 0.000000 2.784412 2.952431 3.383865 4.018131 1.830760 2.192730 4.570361 3.936204 2.813566 5.043551 4.560358 2.933045 2.100599 5.764027 2.932555 3.917585 3.034532 4.990218 4.668524 3.046504 3.512829 3.916846 3.402021 3.402523 0.980380 1.533228 0.000000 3.696619 4.230659 4.939998 3.664609 2.807674 1.833982 2.909208 4.422848 5.287807 2.770031 3.021813 2.799658 3.157792 3.265916 1.841041 3.914082 3.387043 2.809491 2.962927 5.845594 6.573747 3.652320 3.168761 3.738698 4.175409 4.747680 3.581215 0.000000 3.599920 4.026142 4.924596 3.257491 3.080071 2.147567 2.126293 5.029990 5.301905 3.249345 3.522792 3.228463 3.671278 3.492550 2.375071 4.382986 3.824144 1.867395 2.137732 5.956258 6.708026 3.286575 3.045808 3.416489 4.721666 5.140836 4.085254 0.978651 0.000000 4.009667 4.813593 5.104306 3.865099 3.053803 2.195597 3.671763 3.911896 5.961830 1.796171 2.167889 3.651742 3.914164 2.316314 2.681425 3.376871 3.078985 3.357277 3.383621 6.546188 7.199999 4.586395 4.137429 4.591523 4.703198 5.362618 4.032280 0.982525 1.579185 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2631,-1.2372,-.9077;-1.5942,-.6777,-1.1052;-.3971,-2.6386,-.9273;.5054,-.8206,-2.0392;.3169,-.8195,.3325;.6729,.095,.3099;-.2473,2.2045,-1.8098;2.7066,-2.3386,1.8218;-3.0459,-.865,.0331;4.0095,.443,.7814;3.6367,-.4669,.8277;-.8024,2.3246,1.7589;-1.0989,1.4474,2.0821;4.5579,.452,-.0128;.0955,2.1551,1.4131;2.7363,-2.0066,.9162;1.8303,-1.6671,.7352;.6312,2.0487,-2.2187;.6516,1.0865,-2.3453;-3.7001,-.8194,.7511;-4.0344,-1.7208,.8384;-1.8322,2.1467,-.8515;-1.5316,2.2709,.0752;-1.8796,1.1822,-.9502;-1.4719,-.3321,2.4312;-2.3352,-.4911,2.0018;-.8281,-.6083,1.7453;1.5665,1.6936,.4067;1.4312,1.9173,-.5364;2.4765,1.3336,.4933; 0.5057491 0.3836883 0.3447722 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= 388 RedAO= T EigKep= 1.43D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59560685388 -1012.59560685 1 1.009313689933e+03 -4.556129193155e+03 1.464656394482e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT187.400S Tue Aug 1 20:50:08 2023 -24.64479 -24.64014 -24.63578 -19.12796 -19.12240 -19.12206 -19.11664 -19.11644 -19.11499 -19.11081 -19.11043 -19.10909 -6.85015 -1.19318 -1.15039 -1.14896 -1.02141 -1.01764 -1.01438 -1.00697 -1.00497 -1.00281 -0.99542 -0.99270 -0.98436 -0.57252 -0.54205 -0.53752 -0.53164 -0.52722 -0.52710 -0.52368 -0.51982 -0.51705 -0.51216 -0.49438 -0.48885 -0.43510 -0.42336 -0.42280 -0.41688 -0.41291 -0.40494 -0.40288 -0.40094 -0.39153 -0.39036 -0.37965 -0.37779 -0.37531 -0.36636 -0.35235 -0.32451 -0.32401 -0.32244 -0.31938 -0.31816 -0.31521 -0.31423 -0.31109 -0.30886 -0.00207 0.02037 0.02875 0.03189 0.06493 0.07300 0.07957 0.08524 0.08819 0.10606 0.11820 0.12828 0.12895 0.13510 0.13815 0.14073 0.14776 0.15479 0.15900 0.16193 0.17165 0.17219 0.17717 0.18741 0.19344 0.19849 0.20066 0.20399 0.21022 0.21933 0.22109 0.22797 0.22957 0.23410 0.23850 0.23980 0.25115 0.25571 0.25807 0.26365 0.26868 0.27132 0.27490 0.27898 0.28305 0.28799 0.29240 0.30059 0.30464 0.30617 0.30798 0.31163 0.31640 0.33061 0.33497 0.33620 0.35399 0.36027 0.38223 0.38790 0.40975 0.41546 0.42212 0.43787 0.44820 0.47105 0.48554 0.48924 0.50106 0.50966 0.51285 0.51880 0.52508 0.53713 0.54188 0.54595 0.56058 0.56445 0.56859 0.57698 0.59246 0.60049 0.61381 0.62220 0.63778 0.64251 0.65196 0.66833 0.67441 0.68334 0.70370 0.72034 0.77209 0.79623 0.94322 0.95452 0.96414 0.97331 0.98254 0.98778 0.99458 1.00441 1.01032 1.01530 1.02757 1.03375 1.03785 1.05062 1.05504 1.06739 1.07027 1.09003 1.09346 1.10218 1.10714 1.11324 1.11616 1.12057 1.13890 1.15589 1.17265 1.20964 1.22062 1.23937 1.24201 1.26496 1.27505 1.28863 1.30296 1.31183 1.32280 1.33037 1.33311 1.34599 1.35267 1.35957 1.36448 1.37278 1.38102 1.39042 1.39927 1.40694 1.41623 1.42281 1.42444 1.43217 1.44470 1.44777 1.45866 1.46999 1.47762 1.49211 1.50033 1.50650 1.52365 1.52806 1.54012 1.55515 1.57496 1.58501 1.59453 1.61721 1.63040 1.64053 1.64546 1.65616 1.68172 1.69817 1.71737 1.72464 1.74204 1.75233 1.76437 1.76965 1.79761 1.80414 1.84398 1.85991 2.02005 2.02249 2.04379 2.05759 2.08378 2.13470 2.18476 2.20292 2.21248 2.23865 2.25535 2.26972 2.27927 2.31494 2.33305 2.35389 2.38234 2.38846 2.41226 2.42510 2.43869 2.48828 2.53252 2.57252 2.59465 2.60876 2.64894 2.68535 2.69743 2.71130 2.72589 2.73621 2.74251 2.76254 2.77553 2.78410 2.80610 2.81219 2.84887 2.90986 3.07364 3.08309 3.08524 3.09430 3.09674 3.10968 3.11550 3.12658 3.14115 3.14337 3.14555 3.15646 3.15870 3.17295 3.17580 3.20057 3.21367 3.23164 3.24615 3.30498 3.32169 3.32366 3.34284 3.34306 3.36287 3.37153 3.38521 3.55612 3.69094 3.70413 3.70607 3.72920 3.74202 3.75897 3.78072 3.79072 3.79428 3.81213 3.81658 3.83515 3.85474 3.86143 3.88387 3.89372 3.91467 3.91665 3.92134 3.93215 3.94331 3.94797 3.95481 3.96398 3.97506 3.98802 4.09833 4.21716 4.23207 4.36891 4.64723 4.66773 5.00391 5.00798 5.02257 5.04777 5.05532 5.05653 5.06373 5.09661 5.24037 5.33551 5.36763 5.37053 5.39381 5.42403 5.43270 5.43780 5.48002 5.50353 5.64365 5.65889 5.66771 5.68333 5.70044 5.71859 5.73331 5.74007 5.77593 6.34286 6.35597 6.36643 6.42030 6.45591 6.46190 6.53302 6.63419 6.67609 14.56670 49.87880 49.88089 49.90834 49.91782 49.92326 49.93629 49.94975 49.96782 49.99890 66.84418 66.86086 66.87957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.014983 -0.482807 -0.450084 -0.474276 -0.903242 0.469866 0.374266 0.314605 0.325438 -0.726548 0.416971 -0.768088 0.383646 0.309347 0.379205 -0.724360 0.391000 -0.713024 0.317442 -0.683438 0.323119 -0.701450 0.381787 0.293313 -0.768105 0.386876 0.364624 -0.915475 0.399475 0.464935 -1.00000 2.9656 -4.5310 0.9736 5.5021 -94.6446 -116.8989 -110.8782 11.4153 0.6984 -9.7259 12.8293 -9.4250 -3.4043 11.4153 0.6984 -9.7259 27.7573 -50.0242 -12.4451 -6.1161 -54.4828 -26.3401 17.3422 -42.4902 24.8894 -7.7951 -2132.7764 -1581.3324 -1210.4682 185.5179 -160.4586 94.0373 -58.7513 94.3599 6.4495 -584.2183 -556.1106 -490.7452 -65.8826 20.1971 -35.5584 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF48 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5956069 RMSD=6.658e-09 Dipole=-2.0343749,0.29064,0.6802294 Quadrupole=-5.7912654,-0.3247023,6.1159677,-4.2110638,7.9492005,9.0211624 PG=C01 [X(B1F3H17O9)] 0 -0.8253314748 -1.25831773 0.2022349673 0 0.0489850913 -1.907546373 -0.7661620707 0 -2.1054674898 -1.8235233987 0.0470683201 0 -0.3077920319 -1.6077072713 1.4885314077 0 -0.8895917653 0.1578040199 0.0036803553 0 -0.1048740184 0.637362776 0.3469905025 0 2.6387959074 -0.7777820539 0.8568028558 0 -3.2410918519 2.0379271302 1.0861295706 0 -0.1026708908 -1.8263448762 -2.6124953506 0 -0.647367264 2.8468635382 2.8569804215 0 -1.4303046092 2.3789189339 2.4866445588 0 1.9351744884 1.7795202306 -1.597432463 0 1.0929507905 1.5795326534 -2.0584481069 0 -0.5521466341 2.5090148875 3.7559775954 0 1.6667367659 1.9127071089 -0.6674878317 0 -2.6975527155 1.4559788828 1.6312951911 0 -2.1289494012 0.9633168618 0.996599499 0 2.4041717676 -0.6994612076 1.8065054193 0 1.5300269178 -1.1184562037 1.8563570115 0 -0.1030073582 -1.5841339451 -3.5541751491 0 -0.8972518443 -1.9970792259 -3.9152728964 0 2.6859217843 -0.862070038 -0.9937595633 0 2.4911568593 0.063172909 -1.2593989678 0 1.8173203375 -1.2948882008 -1.0156854299 0 -0.5857484815 1.0508826476 -2.6329557417 0 -0.4290650144 0.2142323062 -3.1128675119 0 -0.8079707482 0.7494048524 -1.7269348877 0 1.1704745415 1.7223599565 1.0951591127 0 1.6590530615 0.9887802599 1.5204936621 0 0.606565268 2.1359350486 1.7853159478 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8253,-1.2583,.2022;.049,-1.9075,-.7662;-2.1055,-1.8235,.0471;-.3078,-1.6077,1.4885;-.8896,.1578,.0037;-.1049,.6374,.347;2.6388,-.7778,.8568;-3.2411,2.0379,1.0861;-.1027,-1.8263,-2.6125;-.6474,2.8469,2.857;-1.4303,2.3789,2.4866;1.9352,1.7795,-1.5974;1.093,1.5795,-2.0584;-.5521,2.509,3.756;1.6667,1.9127,-.6675;-2.6976,1.456,1.6313;-2.1289,.9633,.9966;2.4042,-.6995,1.8065;1.53,-1.1185,1.8564;-.103,-1.5841,-3.5542;-.8973,-1.9971,-3.9153;2.6859,-.8621,-.9938;2.4912,.0632,-1.2594;1.8173,-1.2949,-1.0157;-.5857,1.0509,-2.633;-.4291,.2142,-3.1129;-.808,.7494,-1.7269;1.1705,1.7224,1.0952;1.6591,.9888,1.5205;.6066,2.1359,1.7853; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF48 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 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 401 A 388 A 388 604 401 61 61 1069.5862940691 30 30 30 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) -0.0334857296 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.457299 0.000000 1.407935 2.304359 0.000000 1.429853 2.302354 2.314310 0.000000 1.431417 2.395674 2.325058 2.379139 0.000000 2.033130 2.781968 3.185638 2.526783 0.981642 0.000000 3.558026 3.258451 4.925168 3.125738 3.748688 3.128940 0.000000 4.181196 5.460985 4.156933 4.696469 3.199392 3.513370 6.523334 0.000000 2.961013 1.854330 3.329336 4.111970 3.376458 3.850768 4.544354 6.201783 0.000000 4.892020 6.018013 5.642178 4.672383 3.928236 3.387660 5.285606 3.243100 7.214620 0.000000 4.337512 5.580576 4.905904 4.260217 3.375031 3.060703 5.401733 2.314448 6.741519 0.984435 0.000000 4.481925 4.224119 5.658011 5.101704 3.629439 3.040905 3.613606 5.836267 4.264438 5.258378 5.325919 0.000000 4.104131 3.862588 5.122877 4.970075 3.194395 2.847561 4.055275 5.374237 3.651915 5.366216 5.259630 0.980750 0.000000 5.186185 6.349576 5.910981 4.706211 4.440923 3.914630 5.421288 3.818434 7.717177 0.965093 1.548965 5.947935 6.113741 0.000000 4.125799 4.149843 5.357195 4.576079 3.172533 2.407130 3.241465 5.213217 4.571036 4.318519 4.444949 0.977034 1.541105 4.984584 0.000000 3.593721 4.960300 3.689915 3.888124 2.757374 3.006918 5.836621 0.965041 5.959599 2.764078 1.785878 5.656105 5.291256 3.197800 4.953789 0.000000 2.695570 4.011556 2.944255 3.188852 1.780659 2.150609 5.077634 1.549085 4.991351 3.033785 2.170776 4.890020 4.482597 3.534071 4.251795 0.984309 0.000000 3.649068 3.691205 4.969505 2.877632 3.851488 3.195715 0.981386 6.315159 5.204008 4.794977 4.964093 4.236992 4.674503 4.778554 3.672584 5.541138 4.895913 0.000000 2.881561 3.113479 4.121585 1.937070 3.303908 2.834429 1.531188 5.772312 4.810140 4.633147 4.625198 4.526707 4.774503 4.593751 3.946699 4.954876 4.296635 0.970655 0.000000 3.839079 2.810821 4.127482 5.046918 4.038737 4.489337 5.255893 6.670782 0.972331 7.812361 7.345680 4.392857 3.698148 8.390109 4.867531 6.546988 5.594953 5.983769 5.670760 0.000000 4.183875 3.289419 4.146089 5.449787 4.472334 5.072971 6.063252 6.840240 1.535493 8.330044 7.772905 5.259061 4.494536 8.903486 5.692853 6.777102 5.865792 6.732158 6.322608 0.965267 0.000000 3.730458 2.845744 4.996511 3.959806 3.849588 3.440124 1.853080 6.918483 3.365469 6.300413 6.289717 2.811768 3.103634 6.664031 2.973984 6.422310 5.520557 2.819097 3.086258 3.854248 4.760527 0.000000 3.857694 3.176668 5.137649 4.263458 3.610233 3.106374 2.281954 6.500756 3.482684 5.877401 5.896896 1.835547 2.211969 6.355930 2.109693 6.100715 5.219691 3.160530 3.468134 3.835271 4.772800 0.982126 0.000000 2.910030 1.888021 4.098434 3.299251 3.236788 3.047181 2.109131 6.411928 2.553158 6.182745 6.025798 3.131183 3.142350 6.546207 3.229951 5.912517 4.972105 2.943415 2.891763 3.196131 4.033557 0.970711 1.535507 0.000000 3.664439 3.555293 4.213583 4.912435 2.800314 3.046690 5.091180 4.675115 2.917571 5.776568 5.356049 2.821041 1.851367 6.553301 3.111189 4.775736 3.944973 5.631353 5.416315 2.832843 3.321362 4.129186 3.511349 3.727324 0.000000 3.649018 3.199610 4.116791 4.950459 3.150895 3.500679 5.114112 5.372610 2.126232 6.528207 6.086287 3.215011 2.300517 7.243080 3.641028 5.403244 4.509817 5.749982 5.505206 1.880209 2.398531 3.918187 3.462060 3.423721 0.977164 0.000000 2.784412 2.952431 3.383865 4.018131 1.830760 2.192730 4.570361 3.936204 2.813566 5.043551 4.560358 2.933045 2.100599 5.764027 2.932555 3.917585 3.034532 4.990218 4.668524 3.046504 3.512829 3.916846 3.402021 3.402523 0.980380 1.533228 0.000000 3.696619 4.230659 4.939998 3.664609 2.807674 1.833982 2.909208 4.422848 5.287807 2.770031 3.021813 2.799658 3.157792 3.265916 1.841041 3.914082 3.387043 2.809491 2.962927 5.845594 6.573747 3.652320 3.168761 3.738698 4.175409 4.747680 3.581215 0.000000 3.599920 4.026142 4.924596 3.257491 3.080071 2.147567 2.126293 5.029990 5.301905 3.249345 3.522792 3.228463 3.671278 3.492550 2.375071 4.382986 3.824144 1.867395 2.137732 5.956258 6.708026 3.286575 3.045808 3.416489 4.721666 5.140836 4.085254 0.978651 0.000000 4.009667 4.813593 5.104306 3.865099 3.053803 2.195597 3.671763 3.911896 5.961830 1.796171 2.167889 3.651742 3.914164 2.316314 2.681425 3.376871 3.078985 3.357277 3.383621 6.546188 7.199999 4.586395 4.137429 4.591523 4.703198 5.362618 4.032280 0.982525 1.579185 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2631,-1.2372,-.9077;-1.5942,-.6777,-1.1052;-.3971,-2.6386,-.9273;.5054,-.8206,-2.0392;.3169,-.8195,.3325;.6729,.095,.3099;-.2473,2.2045,-1.8098;2.7066,-2.3386,1.8218;-3.0459,-.865,.0331;4.0095,.443,.7814;3.6367,-.4669,.8277;-.8024,2.3246,1.7589;-1.0989,1.4474,2.0821;4.5579,.452,-.0128;.0955,2.1551,1.4131;2.7363,-2.0066,.9162;1.8303,-1.6671,.7352;.6312,2.0487,-2.2187;.6516,1.0865,-2.3453;-3.7001,-.8194,.7511;-4.0344,-1.7208,.8384;-1.8322,2.1467,-.8515;-1.5316,2.2709,.0752;-1.8796,1.1822,-.9502;-1.4719,-.3321,2.4312;-2.3352,-.4911,2.0018;-.8281,-.6083,1.7453;1.5665,1.6936,.4067;1.4312,1.9173,-.5364;2.4765,1.3336,.4933; 0.5057491 0.3836883 0.3447722 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= 388 RedAO= T EigKep= 1.43D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59560685388 -1012.59560685 1 1.009313689933e+03 -4.556129193155e+03 1.464656394482e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT4335.600S Tue Aug 1 21:00:24 2023 -24.64479 -24.64014 -24.63578 -19.12796 -19.12240 -19.12206 -19.11664 -19.11644 -19.11499 -19.11081 -19.11043 -19.10909 -6.85015 -1.19318 -1.15039 -1.14896 -1.02141 -1.01764 -1.01438 -1.00697 -1.00497 -1.00281 -0.99542 -0.99270 -0.98436 -0.57252 -0.54205 -0.53752 -0.53164 -0.52722 -0.52710 -0.52368 -0.51982 -0.51705 -0.51216 -0.49438 -0.48885 -0.43510 -0.42336 -0.42280 -0.41688 -0.41291 -0.40494 -0.40288 -0.40094 -0.39153 -0.39036 -0.37965 -0.37779 -0.37531 -0.36636 -0.35235 -0.32451 -0.32401 -0.32244 -0.31938 -0.31816 -0.31521 -0.31423 -0.31109 -0.30886 -0.00207 0.02037 0.02875 0.03189 0.06493 0.07300 0.07957 0.08524 0.08819 0.10606 0.11820 0.12828 0.12895 0.13510 0.13815 0.14073 0.14776 0.15479 0.15900 0.16193 0.17165 0.17219 0.17717 0.18741 0.19344 0.19849 0.20066 0.20399 0.21022 0.21933 0.22109 0.22797 0.22957 0.23410 0.23850 0.23980 0.25115 0.25571 0.25807 0.26365 0.26868 0.27132 0.27490 0.27898 0.28305 0.28799 0.29240 0.30059 0.30464 0.30617 0.30798 0.31163 0.31640 0.33061 0.33497 0.33620 0.35399 0.36027 0.38223 0.38790 0.40975 0.41546 0.42212 0.43787 0.44820 0.47105 0.48554 0.48924 0.50106 0.50966 0.51285 0.51880 0.52508 0.53713 0.54188 0.54595 0.56058 0.56445 0.56859 0.57698 0.59246 0.60049 0.61381 0.62220 0.63778 0.64251 0.65196 0.66833 0.67441 0.68334 0.70370 0.72034 0.77209 0.79623 0.94322 0.95452 0.96414 0.97331 0.98254 0.98778 0.99458 1.00441 1.01032 1.01530 1.02757 1.03375 1.03785 1.05062 1.05504 1.06739 1.07027 1.09003 1.09346 1.10218 1.10714 1.11324 1.11616 1.12057 1.13890 1.15589 1.17265 1.20964 1.22062 1.23937 1.24201 1.26496 1.27505 1.28863 1.30296 1.31183 1.32280 1.33037 1.33311 1.34599 1.35267 1.35957 1.36448 1.37278 1.38102 1.39042 1.39927 1.40694 1.41623 1.42281 1.42444 1.43217 1.44470 1.44777 1.45866 1.46999 1.47762 1.49211 1.50033 1.50650 1.52365 1.52806 1.54012 1.55515 1.57496 1.58501 1.59453 1.61721 1.63040 1.64053 1.64546 1.65616 1.68172 1.69817 1.71737 1.72464 1.74204 1.75233 1.76437 1.76965 1.79761 1.80414 1.84398 1.85991 2.02005 2.02249 2.04379 2.05759 2.08378 2.13470 2.18476 2.20292 2.21248 2.23865 2.25535 2.26972 2.27927 2.31494 2.33305 2.35389 2.38234 2.38846 2.41226 2.42510 2.43869 2.48828 2.53252 2.57252 2.59465 2.60876 2.64894 2.68535 2.69743 2.71130 2.72589 2.73621 2.74251 2.76254 2.77553 2.78410 2.80610 2.81219 2.84887 2.90986 3.07364 3.08309 3.08524 3.09430 3.09674 3.10968 3.11550 3.12658 3.14115 3.14337 3.14555 3.15646 3.15870 3.17295 3.17580 3.20057 3.21367 3.23164 3.24615 3.30498 3.32169 3.32366 3.34284 3.34306 3.36287 3.37153 3.38521 3.55612 3.69094 3.70413 3.70607 3.72920 3.74202 3.75897 3.78072 3.79072 3.79428 3.81213 3.81658 3.83515 3.85474 3.86143 3.88387 3.89372 3.91467 3.91665 3.92134 3.93215 3.94331 3.94797 3.95481 3.96398 3.97506 3.98802 4.09833 4.21716 4.23207 4.36891 4.64723 4.66773 5.00391 5.00798 5.02257 5.04777 5.05532 5.05653 5.06373 5.09661 5.24037 5.33551 5.36763 5.37053 5.39381 5.42403 5.43270 5.43780 5.48002 5.50353 5.64365 5.65889 5.66771 5.68333 5.70044 5.71859 5.73331 5.74007 5.77593 6.34286 6.35597 6.36643 6.42030 6.45591 6.46190 6.53302 6.63419 6.67609 14.56670 49.87880 49.88089 49.90834 49.91782 49.92326 49.93629 49.94975 49.96782 49.99890 66.84418 66.86086 66.87957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.014983 -0.482807 -0.450084 -0.474276 -0.903242 0.469866 0.374266 0.314605 0.325438 -0.726548 0.416971 -0.768088 0.383646 0.309347 0.379205 -0.724360 0.391000 -0.713024 0.317442 -0.683438 0.323119 -0.701450 0.381787 0.293313 -0.768105 0.386876 0.364624 -0.915475 0.399475 0.464935 -1.00000 2.9656 -4.5310 0.9736 5.5021 -94.6446 -116.8989 -110.8782 11.4153 0.6984 -9.7259 12.8293 -9.4250 -3.4043 11.4153 0.6984 -9.7259 27.7573 -50.0242 -12.4451 -6.1161 -54.4828 -26.3401 17.3422 -42.4902 24.8894 -7.7951 -2132.7764 -1581.3324 -1210.4682 185.5179 -160.4586 94.0373 -58.7513 94.3599 6.4495 -584.2183 -556.1106 -490.7452 -65.8826 20.1971 -35.5584 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/CONF48 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5956069 RMSD=6.659e-09 Dipole=-2.0343749,0.29064,0.6802294 Quadrupole=-5.7912654,-0.3247023,6.1159677,-4.2110638,7.9492005,9.0211624 PG=C01 [X(B1F3H17O9)] 0 -0.8253314748 -1.25831773 0.2022349673 0 0.0489850913 -1.907546373 -0.7661620707 0 -2.1054674898 -1.8235233987 0.0470683201 0 -0.3077920319 -1.6077072713 1.4885314077 0 -0.8895917653 0.1578040199 0.0036803553 0 -0.1048740184 0.637362776 0.3469905025 0 2.6387959074 -0.7777820539 0.8568028558 0 -3.2410918519 2.0379271302 1.0861295706 0 -0.1026708908 -1.8263448762 -2.6124953506 0 -0.647367264 2.8468635382 2.8569804215 0 -1.4303046092 2.3789189339 2.4866445588 0 1.9351744884 1.7795202306 -1.597432463 0 1.0929507905 1.5795326534 -2.0584481069 0 -0.5521466341 2.5090148875 3.7559775954 0 1.6667367659 1.9127071089 -0.6674878317 0 -2.6975527155 1.4559788828 1.6312951911 0 -2.1289494012 0.9633168618 0.996599499 0 2.4041717676 -0.6994612076 1.8065054193 0 1.5300269178 -1.1184562037 1.8563570115 0 -0.1030073582 -1.5841339451 -3.5541751491 0 -0.8972518443 -1.9970792259 -3.9152728964 0 2.6859217843 -0.862070038 -0.9937595633 0 2.4911568593 0.063172909 -1.2593989678 0 1.8173203375 -1.2948882008 -1.0156854299 0 -0.5857484815 1.0508826476 -2.6329557417 0 -0.4290650144 0.2142323062 -3.1128675119 0 -0.8079707482 0.7494048524 -1.7269348877 0 1.1704745415 1.7223599565 1.0951591127 0 1.6590530615 0.9887802599 1.5204936621 0 0.606565268 2.1359350486 1.7853159478 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8253,-1.2583,.2022;.049,-1.9075,-.7662;-2.1055,-1.8235,.0471;-.3078,-1.6077,1.4885;-.8896,.1578,.0037;-.1049,.6374,.347;2.6388,-.7778,.8568;-3.2411,2.0379,1.0861;-.1027,-1.8263,-2.6125;-.6474,2.8469,2.857;-1.4303,2.3789,2.4866;1.9352,1.7795,-1.5974;1.093,1.5795,-2.0584;-.5521,2.509,3.756;1.6667,1.9127,-.6675;-2.6976,1.456,1.6313;-2.1289,.9633,.9966;2.4042,-.6995,1.8065;1.53,-1.1185,1.8564;-.103,-1.5841,-3.5542;-.8973,-1.9971,-3.9153;2.6859,-.8621,-.9938;2.4912,.0632,-1.2594;1.8173,-1.2949,-1.0157;-.5857,1.0509,-2.633;-.4291,.2142,-3.1129;-.808,.7494,-1.7269;1.1705,1.7224,1.0952;1.6591,.9888,1.5205;.6066,2.1359,1.7853; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF48 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 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 738 A 660 A 660 941 738 61 61 1069.5862940691 30 30 30 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) -0.0334857296 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.457299 0.000000 1.407935 2.304359 0.000000 1.429853 2.302354 2.314310 0.000000 1.431417 2.395674 2.325058 2.379139 0.000000 2.033130 2.781968 3.185638 2.526783 0.981642 0.000000 3.558026 3.258451 4.925168 3.125738 3.748688 3.128940 0.000000 4.181196 5.460985 4.156933 4.696469 3.199392 3.513370 6.523334 0.000000 2.961013 1.854330 3.329336 4.111970 3.376458 3.850768 4.544354 6.201783 0.000000 4.892020 6.018013 5.642178 4.672383 3.928236 3.387660 5.285606 3.243100 7.214620 0.000000 4.337512 5.580576 4.905904 4.260217 3.375031 3.060703 5.401733 2.314448 6.741519 0.984435 0.000000 4.481925 4.224119 5.658011 5.101704 3.629439 3.040905 3.613606 5.836267 4.264438 5.258378 5.325919 0.000000 4.104131 3.862588 5.122877 4.970075 3.194395 2.847561 4.055275 5.374237 3.651915 5.366216 5.259630 0.980750 0.000000 5.186185 6.349576 5.910981 4.706211 4.440923 3.914630 5.421288 3.818434 7.717177 0.965093 1.548965 5.947935 6.113741 0.000000 4.125799 4.149843 5.357195 4.576079 3.172533 2.407130 3.241465 5.213217 4.571036 4.318519 4.444949 0.977034 1.541105 4.984584 0.000000 3.593721 4.960300 3.689915 3.888124 2.757374 3.006918 5.836621 0.965041 5.959599 2.764078 1.785878 5.656105 5.291256 3.197800 4.953789 0.000000 2.695570 4.011556 2.944255 3.188852 1.780659 2.150609 5.077634 1.549085 4.991351 3.033785 2.170776 4.890020 4.482597 3.534071 4.251795 0.984309 0.000000 3.649068 3.691205 4.969505 2.877632 3.851488 3.195715 0.981386 6.315159 5.204008 4.794977 4.964093 4.236992 4.674503 4.778554 3.672584 5.541138 4.895913 0.000000 2.881561 3.113479 4.121585 1.937070 3.303908 2.834429 1.531188 5.772312 4.810140 4.633147 4.625198 4.526707 4.774503 4.593751 3.946699 4.954876 4.296635 0.970655 0.000000 3.839079 2.810821 4.127482 5.046918 4.038737 4.489337 5.255893 6.670782 0.972331 7.812361 7.345680 4.392857 3.698148 8.390109 4.867531 6.546988 5.594953 5.983769 5.670760 0.000000 4.183875 3.289419 4.146089 5.449787 4.472334 5.072971 6.063252 6.840240 1.535493 8.330044 7.772905 5.259061 4.494536 8.903486 5.692853 6.777102 5.865792 6.732158 6.322608 0.965267 0.000000 3.730458 2.845744 4.996511 3.959806 3.849588 3.440124 1.853080 6.918483 3.365469 6.300413 6.289717 2.811768 3.103634 6.664031 2.973984 6.422310 5.520557 2.819097 3.086258 3.854248 4.760527 0.000000 3.857694 3.176668 5.137649 4.263458 3.610233 3.106374 2.281954 6.500756 3.482684 5.877401 5.896896 1.835547 2.211969 6.355930 2.109693 6.100715 5.219691 3.160530 3.468134 3.835271 4.772800 0.982126 0.000000 2.910030 1.888021 4.098434 3.299251 3.236788 3.047181 2.109131 6.411928 2.553158 6.182745 6.025798 3.131183 3.142350 6.546207 3.229951 5.912517 4.972105 2.943415 2.891763 3.196131 4.033557 0.970711 1.535507 0.000000 3.664439 3.555293 4.213583 4.912435 2.800314 3.046690 5.091180 4.675115 2.917571 5.776568 5.356049 2.821041 1.851367 6.553301 3.111189 4.775736 3.944973 5.631353 5.416315 2.832843 3.321362 4.129186 3.511349 3.727324 0.000000 3.649018 3.199610 4.116791 4.950459 3.150895 3.500679 5.114112 5.372610 2.126232 6.528207 6.086287 3.215011 2.300517 7.243080 3.641028 5.403244 4.509817 5.749982 5.505206 1.880209 2.398531 3.918187 3.462060 3.423721 0.977164 0.000000 2.784412 2.952431 3.383865 4.018131 1.830760 2.192730 4.570361 3.936204 2.813566 5.043551 4.560358 2.933045 2.100599 5.764027 2.932555 3.917585 3.034532 4.990218 4.668524 3.046504 3.512829 3.916846 3.402021 3.402523 0.980380 1.533228 0.000000 3.696619 4.230659 4.939998 3.664609 2.807674 1.833982 2.909208 4.422848 5.287807 2.770031 3.021813 2.799658 3.157792 3.265916 1.841041 3.914082 3.387043 2.809491 2.962927 5.845594 6.573747 3.652320 3.168761 3.738698 4.175409 4.747680 3.581215 0.000000 3.599920 4.026142 4.924596 3.257491 3.080071 2.147567 2.126293 5.029990 5.301905 3.249345 3.522792 3.228463 3.671278 3.492550 2.375071 4.382986 3.824144 1.867395 2.137732 5.956258 6.708026 3.286575 3.045808 3.416489 4.721666 5.140836 4.085254 0.978651 0.000000 4.009667 4.813593 5.104306 3.865099 3.053803 2.195597 3.671763 3.911896 5.961830 1.796171 2.167889 3.651742 3.914164 2.316314 2.681425 3.376871 3.078985 3.357277 3.383621 6.546188 7.199999 4.586395 4.137429 4.591523 4.703198 5.362618 4.032280 0.982525 1.579185 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2631,-1.2372,-.9077;-1.5942,-.6777,-1.1052;-.3971,-2.6386,-.9273;.5054,-.8206,-2.0392;.3169,-.8195,.3325;.6729,.095,.3099;-.2473,2.2045,-1.8098;2.7066,-2.3386,1.8218;-3.0459,-.865,.0331;4.0095,.443,.7814;3.6367,-.4669,.8277;-.8024,2.3246,1.7589;-1.0989,1.4474,2.0821;4.5579,.452,-.0128;.0955,2.1551,1.4131;2.7363,-2.0066,.9162;1.8303,-1.6671,.7352;.6312,2.0487,-2.2187;.6516,1.0865,-2.3453;-3.7001,-.8194,.7511;-4.0344,-1.7208,.8384;-1.8322,2.1467,-.8515;-1.5316,2.2709,.0752;-1.8796,1.1822,-.9502;-1.4719,-.3321,2.4312;-2.3352,-.4911,2.0018;-.8281,-.6083,1.7453;1.5665,1.6936,.4067;1.4312,1.9173,-.5364;2.4765,1.3336,.4933; 0.5057491 0.3836883 0.3447722 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= 660 RedAO= T EigKep= 3.12D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60212373285 -1012.64097598174 -0.038852248887 -1012.64115979642 -0.000183814687 -1012.64131244955 -0.000152653128 -1012.64132331640 -0.000010866845 -1012.64132432081 -0.000001004412 -1012.64132435006 -0.000000029249 -1012.64132436358 -0.000000013527 -1012.64132436360 -0.000000000015 -1012.64132436 9 1.009183818324e+03 -4.556579915441e+03 1.465191270867e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. 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5.30706 5.31247 5.32387 5.32927 5.34243 5.35406 5.35788 5.36812 5.37549 5.38758 5.39497 5.40731 5.41497 5.42230 5.43152 5.44905 5.45988 5.47225 5.47569 5.49439 5.51087 5.52470 5.54174 5.54979 5.58888 5.59332 5.60515 5.61092 5.61392 5.61660 5.63216 5.63396 5.63846 5.66547 5.66819 5.68676 5.69989 5.70969 5.74226 5.74927 5.76204 5.77307 5.79709 5.81981 5.82790 5.85223 5.88333 5.88897 5.90437 5.92721 5.93295 5.98817 6.00604 6.14290 6.46315 6.48992 6.51276 6.55126 6.57811 6.61523 6.65918 6.66134 6.66703 6.67872 6.68782 6.72114 6.74740 6.78182 6.79973 6.86524 6.88443 6.91806 6.94569 6.95325 6.96264 6.97929 6.99340 7.00351 7.01140 7.02312 7.02954 7.03875 7.05042 7.05801 7.07393 7.08253 7.10749 7.11160 7.12221 7.14263 7.15306 7.17946 7.25218 7.32468 7.38652 7.40548 7.44012 7.45986 7.66358 8.05157 8.07948 14.34866 14.36791 14.37318 14.37646 14.37880 14.37999 14.38269 14.38680 14.39192 14.39352 14.39774 14.40177 14.40372 14.40574 14.41927 14.42889 14.44459 14.45382 14.46258 14.46322 14.46643 14.46816 14.49281 14.52216 14.53570 14.59874 14.65386 14.67761 14.68169 14.68485 14.70055 14.70775 14.71152 14.71619 14.72234 14.75502 14.99534 15.06648 15.07456 15.08306 15.08674 15.09578 15.09920 15.10045 15.10331 16.03907 19.34436 19.36817 19.38305 19.38912 19.39862 19.40805 19.41579 19.41852 19.45421 19.52077 19.52643 19.56855 19.60948 19.65457 19.66491 50.01092 50.01335 50.03533 50.05629 50.06438 50.06553 50.07408 50.09243 50.23056 67.00386 67.07189 67.08537 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.378054 -0.536405 -0.573054 -0.509945 -1.195461 0.551656 0.402597 0.298055 0.410631 -0.773109 0.491151 -0.824662 0.421632 0.285070 0.387996 -0.853413 0.553764 -0.773064 0.338699 -0.729050 0.293334 -0.761631 0.400784 0.344985 -0.881272 0.398143 0.477397 -0.898761 0.395070 0.480808 -1.00000 2.9326 -4.1250 1.0642 5.1719 -93.4192 -115.2218 -109.4600 10.8355 0.4977 -9.5002 12.6145 -9.1881 -3.4264 10.8355 0.4977 -9.5002 26.7132 -45.6045 -10.9700 -5.6135 -51.7337 -24.3072 16.7755 -40.4427 24.0572 -7.5679 -2110.0333 -1562.3942 -1196.4934 180.2924 -158.5510 87.5484 -57.9849 89.7965 5.3393 -577.3148 -548.8584 -483.0906 -64.0148 19.3016 -34.4463 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF48water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6413244 RMSD=7.981e-09 Dipole=-1.8909541,0.3667514,0.6558295 Quadrupole=-5.5651167,-0.5394134,6.1045301,-4.15324,7.5757807,8.7506378 PG=C01 [X(B1F3H17O9)] 0 -0.8253314748 -1.25831773 0.2022349673 0 0.0489850913 -1.907546373 -0.7661620707 0 -2.1054674898 -1.8235233987 0.0470683201 0 -0.3077920319 -1.6077072713 1.4885314077 0 -0.8895917653 0.1578040199 0.0036803553 0 -0.1048740184 0.637362776 0.3469905025 0 2.6387959074 -0.7777820539 0.8568028558 0 -3.2410918519 2.0379271302 1.0861295706 0 -0.1026708908 -1.8263448762 -2.6124953506 0 -0.647367264 2.8468635382 2.8569804215 0 -1.4303046092 2.3789189339 2.4866445588 0 1.9351744884 1.7795202306 -1.597432463 0 1.0929507905 1.5795326534 -2.0584481069 0 -0.5521466341 2.5090148875 3.7559775954 0 1.6667367659 1.9127071089 -0.6674878317 0 -2.6975527155 1.4559788828 1.6312951911 0 -2.1289494012 0.9633168618 0.996599499 0 2.4041717676 -0.6994612076 1.8065054193 0 1.5300269178 -1.1184562037 1.8563570115 0 -0.1030073582 -1.5841339451 -3.5541751491 0 -0.8972518443 -1.9970792259 -3.9152728964 0 2.6859217843 -0.862070038 -0.9937595633 0 2.4911568593 0.063172909 -1.2593989678 0 1.8173203375 -1.2948882008 -1.0156854299 0 -0.5857484815 1.0508826476 -2.6329557417 0 -0.4290650144 0.2142323062 -3.1128675119 0 -0.8079707482 0.7494048524 -1.7269348877 0 1.1704745415 1.7223599565 1.0951591127 0 1.6590530615 0.9887802599 1.5204936621 0 0.606565268 2.1359350486 1.7853159478