Gaussian 16 GINC-DEPAZ06 LAMSABHI Optimization 9Agua-BF3 CONF223 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3052,-1.4855,1.1608;-.0066,-1.3027,2.51;.7772,-2.0648,.5027;-1.4346,-2.2866,1.0161;-.6314,-.1439,.5831;-.8686,-.1401,-.4337;.0726,.611,.7279;2.2552,.991,-.2046;.536,2.5311,.6133;1.44,-1.3621,-2.7801;-.3963,3.7683,.0659;-1.038,3.3282,-.5392;-1.1336,-.0851,-1.8619;-.2296,-.1969,-2.2689;.1614,4.2973,-.5133;-1.6352,-.912,-2.0629;1.0289,1.7,.8605;1.2509,1.7311,1.8211;2.872,.5105,-.7933;3.0806,-.2958,-.3105;1.3133,-.408,-2.8039;1.8883,-.0655,-2.0786;-2.4109,-2.4476,-2.1866;-3.3582,-2.2845,-2.1269;-2.1834,-2.8201,-1.3274;-2.1508,2.5206,-1.5977;-2.948,2.3978,-1.073;-1.8221,1.6159,-1.7526;1.5733,1.3941,3.4858;2.5118,1.1808,3.5244;1.1369,.5367,3.5453; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212107/Gau-22919.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212107/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF2 #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 9Agua-BF3 CONF223 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 31 11 19 19 19 16 1 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 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 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 -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 5 5 6 7 8 8 9 9 10 11 11 12 13 13 13 14 16 17 18 19 19 21 23 23 26 26 29 29 2 3 4 5 6 7 13 17 17 19 11 17 21 12 15 26 14 16 28 21 23 18 29 20 22 22 24 25 27 28 30 31 1.3938 1.393 1.3923 1.4967 1.0442 1.0423 1.4536 1.4553 1.7722 0.9787 1.6431 0.9974 0.9628 0.9857 0.9624 1.7352 0.9977 0.9878 1.8383 1.6465 1.7248 0.9865 1.7289 0.9627 1.7179 0.9869 0.9631 0.9637 0.9623 0.9749 0.9632 0.964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 2 2 2 3 3 4 1 1 6 9 9 12 6 6 6 14 14 16 7 7 7 8 8 9 8 8 20 10 10 14 16 16 24 12 12 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 28 16 28 28 8 9 18 9 18 18 20 22 22 14 22 22 24 25 25 27 28 28 30 31 31 110.2052 110.4807 107.623 109.9901 111.0888 107.3924 115.3818 116.6392 106.626 103.7485 106.59 104.674 103.3769 105.1194 92.5733 106.455 117.8649 126.6158 95.778 106.0331 105.0821 121.7648 116.2442 109.0328 104.2451 104.7047 102.6175 104.0268 104.4191 105.2269 106.6929 100.0232 104.027 104.9523 108.219 104.3325 105.2763 98.5289 103.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 17 11 11 13 13 17 19 13 5 5 17 11 11 13 13 17 19 13 6 7 8 9 12 14 16 18 22 28 6 7 8 9 12 14 16 18 22 28 13 17 19 17 26 21 23 29 21 26 13 17 19 17 26 21 23 29 21 26 8 10 3 13 1 1 1 1 1 9 8 10 3 13 1 1 1 1 1 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.8548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.6789 173.9002 172.0903 178.8286 174.9979 171.2382 167.1832 178.8661 174.5873 180.9299 176.9612 178.4037 180.5002 180.3995 181.3311 180.8563 176.7253 180.2584 182.8086 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 D61 D62 2 2 3 3 4 4 1 1 1 7 7 7 1 1 1 6 6 6 12 12 12 15 15 15 9 9 15 15 6 6 16 16 28 28 6 6 14 14 28 28 6 6 14 14 16 16 7 7 9 9 18 18 7 7 8 8 9 9 8 8 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 5 5 5 5 5 5 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 19 19 19 19 19 19 29 29 29 29 29 29 21 21 21 21 6 7 6 7 6 7 14 16 28 14 16 28 8 9 18 8 9 18 7 8 18 7 8 18 27 28 27 28 10 22 10 22 10 22 24 25 24 25 24 25 12 27 12 27 12 27 20 22 20 22 20 22 30 31 30 31 30 31 10 14 10 14 179.5534 53.2334 58.829 -67.491 -61.4857 172.1943 -74.3954 37.1205 166.4313 55.9504 167.4663 -63.2229 68.3067 -166.6546 -51.1566 -61.9877 63.051 178.549 -27.1093 76.9114 -139.2824 -136.3727 -32.3521 111.4541 98.1967 -12.6134 -150.4174 98.7725 82.36 -26.4141 -27.0889 -135.863 -178.9729 72.253 94.4025 -12.797 -158.4115 94.389 -7.3159 -114.5155 43.5099 -66.2553 -61.9657 -171.7309 153.1697 43.4045 -62.4679 43.4314 -174.1736 -68.2743 46.3777 152.277 117.5712 11.9196 17.7316 -87.92 -130.3319 124.0165 -121.727 -12.8104 -13.2626 95.6539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1059.3095345160 31 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= 394 RedAO= T EigKep= 1.28D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 46 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00111 0.00173 0.00203 0.00259 0.00380 0.00411 0.00482 0.00622 0.00720 0.00907 0.00976 0.01115 0.01291 0.01478 0.01577 0.01837 0.01961 0.02046 0.02423 0.02669 0.02864 0.03032 0.03184 0.03403 0.03504 0.03794 0.04077 0.04414 0.04599 0.04743 0.05036 0.05371 0.05455 0.05512 0.05775 0.06146 0.06586 0.06724 0.07023 0.07456 0.07553 0.07778 0.07863 0.07942 0.08375 0.08549 0.09018 0.09099 0.10019 0.10048 0.10685 0.11687 0.11965 0.12140 0.13464 0.14352 0.15506 0.15641 0.16359 0.17959 0.21892 0.24632 0.28938 0.32496 0.34797 0.42706 0.43526 0.44954 0.46700 0.47553 0.47784 0.48503 0.49616 0.50003 0.50231 0.50587 0.51591 0.54538 0.54806 0.54867 0.54898 0.54951 0.54998 0.55070 0.57044 1.28745 -9.28302676e-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 D61 D62 2.65706 2.66659 2.65777 2.81258 1.95699 1.94903 2.82637 2.85901 3.49205 1.84743 3.25167 1.87029 1.82395 1.86211 1.82384 3.34689 1.87159 1.85927 3.43973 3.25712 3.38628 1.85548 3.42881 1.83276 3.36191 1.86285 1.82482 1.83467 1.82411 1.85020 1.82456 1.83398 1.91449 1.92844 1.88780 1.90861 1.93833 1.88606 2.01768 2.02000 1.87257 1.82059 1.93740 1.83893 1.85318 1.78701 1.61334 1.88354 1.95685 2.28783 1.49603 1.85597 1.78029 2.20471 2.08626 1.90063 1.79693 1.81468 1.73433 1.95035 1.83891 1.77711 1.95629 1.67122 1.83260 1.90393 1.94423 1.83429 1.95674 1.66133 1.83134 3.13838 3.12339 2.88019 2.97511 3.10356 3.05664 2.84415 2.76657 3.04507 3.02652 3.17659 3.12420 3.08423 3.14713 3.11539 3.31136 3.08135 3.11804 3.07784 3.08963 -3.09968 0.97308 1.08179 -1.12864 -1.01160 3.06116 -1.38730 0.59170 2.91235 0.90069 2.87969 -1.08285 1.12388 -2.95033 -0.95814 -1.15370 1.05527 3.04746 -0.42170 1.18825 -2.31369 -2.36994 -0.75999 2.02125 1.81250 -0.19443 -2.42563 1.85063 1.97348 0.02273 0.07099 -1.87977 -2.62557 1.70685 1.83840 -0.01625 -2.56104 1.86750 0.19066 -1.66399 0.74506 -1.30595 -1.13582 3.09635 2.63729 0.58628 -0.57373 1.17894 -2.37921 -0.62654 1.14639 2.89906 2.20309 0.36473 0.72217 -1.11620 -2.19437 2.25045 -2.99436 -0.97020 -1.15654 0.86763 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 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1.94903 2.82639 2.85902 3.49204 1.84743 3.25166 1.87029 1.82395 1.86211 1.82384 3.34688 1.87159 1.85927 3.43973 3.25712 3.38628 1.85548 3.42881 1.83276 3.36191 1.86285 1.82482 1.83467 1.82411 1.85020 1.82456 1.83398 1.91449 1.92844 1.88780 1.90861 1.93833 1.88605 2.01768 2.02000 1.87257 1.82059 1.93740 1.83893 1.85318 1.78701 1.61332 1.88354 1.95686 2.28784 1.49603 1.85597 1.78029 2.20473 2.08624 1.90063 1.79693 1.81468 1.73433 1.95034 1.83891 1.77712 1.95629 1.67123 1.83260 1.90393 1.94422 1.83429 1.95673 1.66133 1.83134 3.13837 3.12339 2.88020 2.97510 3.10356 3.05663 2.84415 2.76657 3.04507 3.02653 3.17658 3.12420 3.08423 3.14714 3.11539 3.31135 3.08136 3.11803 3.07783 3.08962 -3.09968 0.97308 1.08179 -1.12863 -1.01160 3.06116 -1.38731 0.59169 2.91233 0.90068 2.87967 -1.08287 1.12387 -2.95032 -0.95814 -1.15371 1.05529 3.04747 -0.42169 1.18826 -2.31368 -2.36993 -0.75998 2.02127 1.81247 -0.19445 -2.42566 1.85060 1.97350 0.02274 0.07100 -1.87975 -2.62558 1.70684 1.83840 -0.01624 -2.56103 1.86750 0.19070 -1.66395 0.74509 -1.30593 -1.13579 3.09638 2.63730 0.58628 -0.57373 1.17895 -2.37921 -0.62653 1.14639 2.89907 2.20308 0.36472 0.72215 -1.11621 -2.19438 2.25044 -2.99437 -0.97021 -1.15654 0.86762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.000086 0.000021 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.208777e-11 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 5 5 6 7 8 8 9 9 10 11 11 12 13 13 13 14 16 17 18 19 19 21 23 23 26 26 29 29 2 3 4 5 6 7 13 17 17 19 11 17 21 12 15 26 14 16 28 21 23 18 29 20 22 22 24 25 27 28 30 31 1.4061 1.4111 1.4064 1.4884 1.0356 1.0314 1.4957 1.5129 1.8479 0.9776 1.7207 0.9897 0.9652 0.9854 0.9651 1.7711 0.9904 0.9839 1.8202 1.7236 1.7919 0.9819 1.8144 0.9699 1.779 0.9858 0.9657 0.9709 0.9653 0.9791 0.9655 0.9705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 2 2 2 3 3 4 1 1 6 9 9 12 6 6 6 14 14 16 7 7 7 8 8 9 8 8 20 10 10 14 16 16 24 12 12 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 28 16 28 28 8 9 18 9 18 18 20 22 22 14 22 22 24 25 25 27 28 28 30 31 31 109.6919 110.4916 108.1631 109.3554 111.0581 108.063 115.6045 115.7376 107.2906 104.3123 111.0046 105.3627 106.1796 102.3882 92.4379 107.9188 112.1193 131.0833 85.7162 106.3391 102.0031 126.3206 119.5338 108.8978 102.9568 103.9737 99.3698 111.7467 105.3616 101.8211 112.0872 95.7537 105.0003 109.087 111.3961 105.097 112.1129 95.1875 104.9283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 17 11 11 13 13 17 19 13 5 5 17 11 11 13 13 17 19 6 7 8 9 12 14 16 18 22 28 6 7 8 9 12 14 16 18 22 13 17 19 17 26 21 23 29 21 26 13 17 19 17 26 21 23 29 21 8 10 3 13 1 1 1 1 1 9 8 10 3 13 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.8157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.9572 165.0228 170.4611 177.8211 175.1324 162.9575 158.5129 174.4696 173.4066 182.005 179.0035 176.7132 180.3175 178.4988 189.7268 176.5486 178.6507 176.347 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 D61 2 2 3 3 4 4 1 1 1 7 7 7 1 1 1 6 6 6 12 12 12 15 15 15 9 9 15 15 6 6 16 16 28 28 6 6 14 14 28 28 6 6 14 14 16 16 7 7 9 9 18 18 7 7 8 8 9 9 8 8 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 5 5 5 5 5 5 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 19 19 19 19 19 19 29 29 29 29 29 29 21 21 21 6 7 6 7 6 7 14 16 28 14 16 28 8 9 18 8 9 18 7 8 18 7 8 18 27 28 27 28 10 22 10 22 10 22 24 25 24 25 24 25 12 27 12 27 12 27 20 22 20 22 20 22 30 31 30 31 30 31 10 14 10 -177.5985 55.7532 61.982 -64.6663 -57.9603 175.3914 -79.4862 33.9017 166.8653 51.606 164.9939 -62.0425 64.3937 -169.0415 -54.8976 -66.1021 60.4628 174.6067 -24.1616 68.0816 -132.5649 -135.7873 -43.5442 115.8093 103.8485 -11.1399 -138.9784 106.0331 113.0723 1.3021 4.0673 -107.7029 -150.4343 97.7955 105.3326 -0.9308 -146.7367 107.0 10.9239 -95.3394 42.689 -74.8255 -65.0778 177.4078 151.1057 33.5912 -32.8726 67.5484 -136.319 -35.898 65.6831 166.1041 126.2278 20.8972 41.3771 -63.9535 -125.7283 128.9411 -171.5644 -55.5885 -66.2647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0313592848 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3052,-1.4855,1.1608;-.0066,-1.3027,2.51;.7772,-2.0648,.5027;-1.4346,-2.2867,1.0161;-.6314,-.1438,.5831;-.8686,-.1401,-.4337;.0726,.611,.7279;2.2552,.991,-.2046;.536,2.5311,.6133;1.44,-1.3621,-2.7801;-.3963,3.7683,.0659;-1.038,3.3282,-.5392;-1.1336,-.0851,-1.8619;-.2296,-.1969,-2.2689;.1614,4.2973,-.5133;-1.6352,-.912,-2.0629;1.0289,1.6999,.8604;1.2509,1.7312,1.8211;2.872,.5105,-.7933;3.0806,-.2958,-.3105;1.3133,-.408,-2.8039;1.8883,-.0655,-2.0786;-2.4109,-2.4476,-2.1866;-3.3582,-2.2846,-2.1269;-2.1834,-2.8201,-1.3274;-2.1508,2.5206,-1.5977;-2.948,2.3978,-1.073;-1.8221,1.6159,-1.7526;1.5733,1.3941,3.4858;2.5118,1.1808,3.5244;1.1369,.5367,3.5453; 0.000000 1.393806 0.000000 1.392983 2.285663 0.000000 1.392279 2.288911 2.281415 0.000000 1.496686 2.333645 2.383441 2.329006 0.000000 2.161038 3.280228 2.700047 2.651445 1.044156 0.000000 2.173763 2.616097 2.776212 3.278878 1.042264 1.673124 0.000000 3.814864 4.212555 3.467463 5.084114 3.200140 3.330172 2.403735 0.000000 4.140046 4.311517 4.603601 5.220730 2.918712 3.194404 1.978540 2.448810 0.000000 4.311832 5.484594 3.421983 4.850692 4.133527 3.511183 4.250799 3.582619 5.243080 0.000000 5.367460 5.642734 5.966080 6.216419 3.953225 3.968420 3.259910 3.849324 1.643059 6.147637 0.000000 5.157349 5.639665 5.784929 5.839737 3.671502 3.473998 3.197208 4.052124 2.107388 5.758593 0.985708 0.000000 3.432797 4.676061 3.627929 3.635967 2.496735 1.453570 2.940487 3.922831 3.969687 3.016178 4.371344 3.661833 0.000000 3.664539 4.910135 3.490605 4.075532 2.880636 1.944036 3.118462 3.441899 4.041690 2.099172 4.604591 4.008973 0.997688 0.000000 6.038264 6.366132 6.472118 6.945121 4.642669 4.556046 3.890666 3.925631 2.128140 6.229156 0.962450 1.542263 4.764563 4.840780 0.000000 3.534148 4.869900 3.705549 3.377874 2.932426 1.959021 3.608983 4.712779 4.871455 3.189664 5.288867 4.545051 0.987846 1.590462 5.724168 0.000000 3.466538 3.578940 3.790124 4.688938 2.496602 2.942961 1.455311 1.772205 0.997429 4.774812 2.634553 2.980323 3.908160 3.869687 3.063625 4.739798 0.000000 3.633713 3.355556 4.046248 4.899245 2.931050 3.616324 1.959113 2.379056 1.615454 5.547531 3.153441 3.655201 4.748538 4.757834 3.636100 5.513717 0.986457 0.000000 4.230482 4.741868 3.563738 5.444692 3.820489 3.813683 3.187606 0.978717 3.393879 3.082930 4.693979 4.826168 4.188179 3.506726 4.665315 4.893859 2.747105 3.309552 0.000000 3.878600 4.301087 3.016028 5.109814 3.821001 3.954113 3.308846 1.532403 3.914032 3.150754 5.361657 5.490720 4.495549 3.847300 5.445971 5.068420 3.092458 3.464093 0.962650 0.000000 4.415798 5.547903 3.737119 5.066777 3.914477 3.232613 3.879604 3.098542 4.573833 0.962794 5.347910 4.961506 2.641709 1.646538 5.358504 3.081635 4.236937 5.096111 2.704730 3.058231 0.000000 4.161870 5.116195 3.448871 5.054871 3.665961 3.211106 3.410398 2.182386 3.977139 1.540842 4.951434 4.738171 3.029661 2.130415 4.946362 3.623750 3.534578 4.340711 1.717943 2.144885 0.986915 0.000000 4.070045 5.399028 4.188461 3.352086 4.018134 3.282678 4.900738 6.125799 6.427358 4.044767 6.911570 6.161016 2.705254 3.135351 7.410149 1.724816 6.190229 6.850712 6.212920 6.189210 4.290723 4.916172 0.000000 4.557278 5.804999 4.905605 3.684928 4.400292 3.696482 5.320220 6.777585 6.772299 4.929578 7.086510 6.277495 3.139588 3.763890 7.636270 2.203819 6.636825 7.277113 6.957449 6.979429 5.079618 5.696673 0.963082 0.000000 3.391258 4.665508 3.561619 2.517441 3.636157 3.116127 4.592034 5.957119 6.308509 4.167138 6.967288 6.303581 2.977967 3.403660 7.537845 2.117160 5.961294 6.513207 6.077429 5.925853 4.497193 4.972964 0.963721 1.518621 0.000000 5.202314 6.007298 5.831895 5.518537 3.763479 3.174582 3.741455 4.867568 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5.233644 0.000000 5.360121 6.089193 6.190799 5.545928 3.970496 3.487307 4.077119 5.596612 4.039752 6.011168 3.196726 2.277418 3.232360 3.907586 3.762179 3.812168 4.638445 5.244778 6.179574 6.240108 5.226875 5.490206 5.169844 5.131394 5.236691 0.965278 0.000000 4.513644 5.481462 5.074662 4.791722 3.160251 2.404537 3.299298 4.481761 3.587985 4.472977 3.237297 2.315294 1.820226 2.377337 3.691996 2.575855 3.978806 4.761504 4.911691 4.974805 3.710158 4.026633 4.204586 4.407038 4.336916 0.979082 1.543588 0.000000 3.839151 2.902325 4.383202 5.034898 3.732665 4.685063 3.116147 3.888268 3.335800 7.378460 4.765804 5.242020 6.099426 6.289035 5.408767 6.626724 2.751514 1.814446 4.614955 4.434718 6.706103 5.941162 7.398909 7.908136 6.658249 6.344661 6.488845 6.171416 0.000000 4.363691 3.380499 4.659820 5.607499 4.436634 5.367054 3.791708 4.074026 3.938216 7.682337 5.443163 5.982662 6.758965 6.843361 5.982248 7.280363 3.268792 2.354433 4.705063 4.553088 7.064398 6.219781 8.022777 8.596000 7.271817 7.145230 7.356555 6.943673 0.965514 0.000000 3.005878 1.951213 3.617453 4.156425 3.170461 4.177051 2.774151 3.787541 3.588509 7.009222 5.076235 5.388011 5.646696 5.879579 5.779932 6.058411 2.880092 2.133662 4.394240 4.021494 6.409076 5.664687 6.657289 7.173834 5.866004 6.247297 6.360873 5.943848 0.970501 1.535209 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3068,-1.8282,-.3195;-.7856,-2.6241,-.7069;.5394,-1.9808,1.0639;1.4625,-2.1987,-1.0302;-.008,-.4129,-.656;.7411,.2727,-.4527;-.8816,-.0406,-.2537;-1.3194,.2935,1.9785;-2.2981,1.4033,-.1123;2.0746,1.5308,3.0349;-2.2785,2.9173,-.9297;-1.3314,3.0551,-1.1645;1.794,1.2988,-.1781;1.748,1.4884,.7929;-2.5002,3.6383,-.3278;2.6246,.8003,-.3501;-2.1454,.5382,.3437;-2.8254,-.1036,.0441;-.7198,.0194,2.7004;-.2801,-.7629,2.3326;1.3656,1.8102,2.4425;.6257,1.1794,2.605;3.7817,-.503,-.7667;4.203,-.3545,-1.6229;3.108,-1.182,-.9326;.3724,3.2271,-1.6163;.4697,3.0394,-2.5582;.9306,2.5616,-1.1647;-3.5218,-1.6682,-.5552;-4.0233,-2.1287,.1294;-2.6707,-2.1328,-.5968; 0.4201794 0.4146365 0.3053662 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.19D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -1.18782591e-02 5.39354540e-01 -1.02310312e-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 31 5 9 9 9 8 1 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 -0.002675663 0.007937754 -0.002317602 0.003314930 0.002366666 0.009422557 0.007439499 -0.002560983 -0.005026274 -0.007976521 -0.006304683 -0.002599648 -0.000731796 0.001151429 -0.000723203 0.000972875 -0.001094956 0.003288536 -0.001691676 -0.003109425 -0.000086865 -0.002123678 0.001696707 0.002103535 0.001172250 -0.001537685 0.001030583 0.000453316 -0.003206814 -0.000826938 -0.000831572 0.001034114 0.001518904 -0.001041116 -0.000555997 -0.001136438 -0.001022858 0.001110932 -0.002968663 -0.001954268 0.000177823 0.000403378 0.001732256 0.002647648 -0.001440067 0.000510678 0.001163132 -0.000190617 0.001712877 0.002232759 0.000116877 -0.000037638 0.000616115 -0.000783083 0.001729065 0.001129512 -0.002167355 0.001437147 -0.002709508 0.001521341 0.000325784 0.001279767 -0.002286087 0.001090062 0.000779902 0.000735167 0.000901624 0.000176941 -0.002028604 -0.003700484 0.000315034 -0.000852716 0.001933830 -0.001761058 0.004059372 0.000590840 0.002479123 -0.000881396 -0.003385624 0.000216388 0.001514010 0.001819093 -0.004213914 -0.000772775 -0.000547225 0.002199916 0.000400112 0.003505787 0.000187943 0.000764937 -0.002921795 -0.003844583 0.000209024 0.009422557 0.002614069 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.03880889850 -1013.03880934149 -0.000000442989 -1013.03880934352 -0.000000002035 -1013.03880934565 -0.000000002127 -1013.03880934588 -0.000000000229 -1013.03880935 5 1.009735234612e+03 -4.535980307432e+03 1.445411711696e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT68286.400S Fri Sep 30 01:44:45 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H 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 0.992157 -0.434599 -0.411495 -0.430424 -1.003597 0.623685 0.618218 0.407770 0.503162 0.299333 -0.747901 0.428972 -0.972616 0.476415 0.318340 0.474540 -0.993613 0.476437 -0.678246 0.292132 -0.709903 0.415937 -0.627016 0.317351 0.326301 -0.684851 0.297803 0.402402 -0.616583 0.314168 0.325721 -0.00000 -24.65748 -24.65737 -24.65476 -19.16453 -19.13467 -19.13398 -19.13202 -19.13053 -19.12684 -19.12545 -19.12530 -19.12248 -6.87581 -1.21364 -1.17097 -1.16797 -1.06611 -1.02965 -1.02745 -1.02098 -1.01951 -1.01718 -1.00712 -1.00430 -1.00060 -0.60007 -0.58145 -0.55527 -0.54911 -0.54601 -0.54041 -0.53759 -0.53435 -0.53220 -0.53010 -0.52282 -0.51205 -0.50406 -0.45247 -0.43962 -0.43250 -0.42781 -0.41972 -0.41524 -0.41361 -0.40688 -0.40106 -0.40032 -0.39168 -0.38259 -0.38184 -0.37876 -0.36626 -0.34212 -0.33553 -0.33211 -0.33050 -0.32619 -0.32525 -0.32422 -0.32070 -0.00454 0.01667 0.02305 0.02912 0.05402 0.06174 0.06826 0.07657 0.09126 0.09819 0.10590 0.11821 0.12380 0.12962 0.13126 0.13819 0.14476 0.14568 0.15277 0.15844 0.16243 0.16881 0.17029 0.17550 0.17767 0.18059 0.18953 0.19460 0.20063 0.20234 0.20611 0.21609 0.21873 0.23332 0.23847 0.24083 0.24416 0.24820 0.25410 0.25630 0.26220 0.26719 0.26934 0.27216 0.27921 0.28108 0.28557 0.28919 0.29263 0.29536 0.29968 0.30809 0.31292 0.32013 0.32759 0.33052 0.33467 0.34073 0.34655 0.36286 0.36664 0.37479 0.38908 0.40516 0.41072 0.42438 0.43154 0.44541 0.47835 0.49080 0.49638 0.50311 0.50570 0.51601 0.52907 0.53381 0.53724 0.55098 0.55382 0.56293 0.56856 0.58612 0.59220 0.59492 0.60006 0.61007 0.61845 0.63166 0.64065 0.64923 0.65961 0.68088 0.69636 0.70269 0.71744 0.79387 0.91584 0.93263 0.93627 0.95544 0.96288 0.96969 0.97839 0.99014 0.99721 1.00048 1.00900 1.02967 1.03880 1.04522 1.05460 1.05502 1.07110 1.07547 1.08578 1.09674 1.09770 1.10345 1.10851 1.11547 1.13381 1.13438 1.15746 1.16243 1.19174 1.24134 1.24518 1.25304 1.26015 1.27458 1.28256 1.29653 1.30340 1.30918 1.31127 1.31308 1.32029 1.33203 1.33909 1.35493 1.36001 1.37205 1.37836 1.38571 1.38801 1.39998 1.40560 1.41705 1.42745 1.43441 1.43714 1.44619 1.45483 1.45640 1.47905 1.48521 1.49570 1.50325 1.50787 1.53519 1.57486 1.58387 1.58822 1.60314 1.61838 1.62360 1.63938 1.65119 1.67043 1.67848 1.68538 1.70350 1.72283 1.73868 1.74897 1.76952 1.79099 1.80086 1.82925 1.89109 1.90775 1.95768 1.97221 2.01334 2.02320 2.03066 2.03224 2.03909 2.07300 2.11131 2.17387 2.20144 2.20705 2.25564 2.27249 2.27409 2.28927 2.31099 2.31902 2.34541 2.37929 2.39333 2.41739 2.42825 2.45114 2.46200 2.56115 2.57435 2.57887 2.62001 2.63577 2.67435 2.69278 2.70223 2.71511 2.72328 2.75516 2.76303 2.78616 2.79835 2.83785 2.85101 2.89663 2.97327 3.07624 3.08464 3.08890 3.09022 3.10157 3.10622 3.11838 3.12434 3.13377 3.14287 3.14647 3.15540 3.16769 3.17549 3.18145 3.20254 3.21642 3.26985 3.29382 3.30450 3.31081 3.31322 3.32166 3.33793 3.34104 3.36921 3.46852 3.63818 3.67621 3.69041 3.69985 3.71320 3.71996 3.72493 3.74384 3.76887 3.79406 3.79794 3.81920 3.82887 3.83229 3.83778 3.87887 3.89196 3.89267 3.89574 3.91186 3.92243 3.92832 3.94011 3.94878 3.95619 3.95930 3.96902 4.08277 4.23270 4.24614 4.39718 4.63979 4.65536 4.98837 4.99259 4.99431 5.00228 5.00775 5.02473 5.06355 5.09222 5.12098 5.36728 5.38132 5.38620 5.40116 5.40353 5.42807 5.45856 5.46849 5.57122 5.62628 5.62704 5.65876 5.66577 5.66618 5.67596 5.69670 5.70293 5.79603 6.29627 6.31362 6.39126 6.40085 6.42800 6.44266 6.46624 6.61378 6.67832 14.55318 49.87231 49.87787 49.88230 49.89327 49.89601 49.91930 49.92527 49.96791 49.98097 66.82041 66.83711 66.84788 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 31 B F F F O H 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 1.035782 -0.415218 -0.436070 -0.425364 -0.965012 0.616265 0.599380 0.366834 0.485648 0.320497 -0.748260 0.424711 -0.896959 0.459203 0.321756 0.443869 -0.931025 0.437542 -0.636916 0.286060 -0.745388 0.407780 -0.662662 0.323230 0.332550 -0.705636 0.306250 0.403943 -0.658187 0.321026 0.334372 -0.00000 4.51619951e-01 1.03923833e+00 -5.37802777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1479 2.6415 -1.3670 3.1881 -71.3901 -95.3411 -83.1311 5.2269 -11.7340 -5.3616 11.8973 -12.0537 0.1564 5.2269 -11.7340 -5.3616 9.1717 -2.5992 -42.5140 -47.4184 -9.1848 11.0680 64.4364 10.5425 9.2973 4.8533 -1759.0423 -1921.5024 -901.8582 121.2725 -262.5889 -77.3807 -9.8971 39.6098 -56.8364 -536.1096 -395.2403 -477.5937 14.6416 -64.8833 30.0441 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0388093 7.288E-9 1.045E-5 9.8197721,-5.9872567,-3.8325154,4.0749854,8.3731877,5.1170609 C01 [X(B1F3H18O9)] -0.8273477 0.5828183 -0.7409638 0.000029735 -0.000023682 -0.000025115 0.000005899 0.000001829 0.000013303 -0.000004489 0.000005520 0.000004791 0.000012770 -0.000006679 0.000010998 -0.000012730 0.000020353 -0.000009333 -0.000000547 -0.000003128 0.000020882 0.000011441 -0.000005764 0.000005526 -0.000005866 0.000003888 0.000002921 0.000000236 0.000009131 0.000001104 0.000000922 0.000001729 0.000000336 -0.000005955 -0.000001748 0.000003702 -0.000010341 -0.000011328 -0.000004228 0.000029632 -0.000017988 -0.000010648 -0.000010444 0.000011861 0.000000610 -0.000010812 0.000002319 0.000002562 -0.000021531 -0.000009802 -0.000002989 -0.000003892 0.000004536 -0.000001562 -0.000019647 0.000002614 0.000007880 -0.000006553 0.000008251 -0.000014608 0.000000648 0.000006869 0.000006522 0.000005903 0.000012026 -0.000004723 0.000007400 0.000003966 0.000002505 0.000014252 0.000012007 -0.000017831 0.000006274 -0.000010638 0.000002160 0.000005590 -0.000011423 0.000004144 -0.000013960 0.000010422 -0.000002202 -0.000010267 -0.000011894 0.000000200 0.000003269 -0.000012816 0.000004727 0.000005105 0.000016272 -0.000003642 -0.000000977 -0.000000414 0.000009954 -0.000001067 -0.000006289 -0.000007946 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1686,-1.4338,1.1533;.0777,-1.2484,2.5251;.9832,-1.9594,.5302;-1.2463,-2.3169,.9615;-.5405,-.1175,.5667;-.7855,-.1291,-.4394;.1406,.6441,.7075;2.2655,.7496,-.1639;.6664,2.5993,.5991;1.552,-.7153,-3.5566;-.2926,3.8653,-.063;-.9319,3.4032,-.6536;-1.149,-.0969,-1.8899;-.2937,-.111,-2.3891;.2322,4.4285,-.6451;-1.5881,-.9681,-2.0169;1.1336,1.7727,.8785;1.2566,1.7906,1.8525;2.6881,.0235,-.6639;2.2863,-.7698,-.2768;1.291,.0603,-3.0448;1.8492,.0372,-2.2327;-2.2671,-2.6,-1.722;-3.2327,-2.5982,-1.7288;-2.0225,-2.6391,-.7833;-2.097,2.5211,-1.6541;-2.9488,2.4981,-1.2007;-1.8389,1.5825,-1.7596;1.2565,1.1913,3.5651;2.1505,1.0422,3.898;.9196,.3073,3.3487; Gaussian 16 GINC-DEPAZ06 LAMSABHI Optimization 9Agua-BF3 CONF223 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1686,-1.4338,1.1533;.0777,-1.2484,2.5251;.9832,-1.9594,.5302;-1.2463,-2.3169,.9615;-.5405,-.1175,.5667;-.7855,-.1291,-.4394;.1406,.6441,.7075;2.2655,.7496,-.1639;.6664,2.5993,.5991;1.552,-.7153,-3.5566;-.2926,3.8653,-.063;-.9319,3.4032,-.6536;-1.149,-.0969,-1.8899;-.2937,-.111,-2.3891;.2322,4.4285,-.6451;-1.5881,-.9681,-2.0169;1.1336,1.7727,.8785;1.2566,1.7906,1.8525;2.6881,.0235,-.6639;2.2863,-.7698,-.2768;1.291,.0603,-3.0448;1.8492,.0372,-2.2327;-2.2671,-2.6,-1.722;-3.2327,-2.5982,-1.7288;-2.0225,-2.6391,-.7833;-2.097,2.5211,-1.6541;-2.9488,2.4981,-1.2007;-1.8389,1.5825,-1.7596;1.2565,1.1913,3.5651;2.1505,1.0422,3.898;.9196,.3073,3.3487; Optimization 9Agua-BF3 CONF223 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 31 11 19 19 19 16 1 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 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 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 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/water/CONF223/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 5 5 6 7 8 8 9 9 10 11 11 12 13 13 13 14 16 17 18 19 19 21 23 23 26 26 29 29 2 3 4 5 6 7 13 17 17 19 11 17 21 12 15 26 14 16 28 21 23 18 29 20 22 22 24 25 27 28 30 31 1.4061 1.4111 1.4064 1.4884 1.0356 1.0314 1.4957 1.5129 1.8479 0.9776 1.7207 0.9897 0.9652 0.9854 0.9651 1.7711 0.9904 0.9839 1.8202 1.7236 1.7919 0.9819 1.8144 0.9699 1.779 0.9858 0.9657 0.9709 0.9653 0.9791 0.9655 0.9705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A38 A39 2 2 2 3 3 4 1 1 6 9 9 12 6 6 6 14 14 16 7 7 7 8 8 9 8 8 20 10 10 14 16 16 24 12 12 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 28 16 28 28 8 9 18 9 18 18 20 22 22 14 22 22 24 25 25 27 28 28 30 31 31 109.6919 110.4916 108.1631 109.3554 111.0581 108.063 115.6045 115.7376 107.2906 104.3123 111.0046 105.3627 106.1796 102.3882 92.4379 107.9188 112.1193 131.0833 85.7162 106.3391 102.0031 126.3206 119.5338 108.8978 102.9568 103.9737 99.3698 111.7467 105.3616 101.8211 112.0872 95.7537 105.0003 109.087 111.3961 105.097 112.1129 95.1875 104.9283 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 17 11 11 13 13 17 19 13 5 5 17 11 11 13 13 17 19 13 6 7 8 9 12 14 16 18 22 28 6 7 8 9 12 14 16 18 22 28 13 17 19 17 26 21 23 29 21 26 13 17 19 17 26 21 23 29 21 26 8 10 3 13 1 1 1 1 1 9 8 10 3 13 1 1 1 1 1 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.8157 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9572 165.0228 170.4611 177.8211 175.1324 162.9575 158.5129 174.4696 173.4066 182.005 179.0035 176.7132 180.3175 178.4988 189.7268 176.5486 178.6507 176.347 177.0225 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 D61 D62 2 2 3 3 4 4 1 1 1 7 7 7 1 1 1 6 6 6 12 12 12 15 15 15 9 9 15 15 6 6 16 16 28 28 6 6 14 14 28 28 6 6 14 14 16 16 7 7 9 9 18 18 7 7 8 8 9 9 8 8 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 5 5 5 5 5 5 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 19 19 19 19 19 19 29 29 29 29 29 29 21 21 21 21 6 7 6 7 6 7 14 16 28 14 16 28 8 9 18 8 9 18 7 8 18 7 8 18 27 28 27 28 10 22 10 22 10 22 24 25 24 25 24 25 12 27 12 27 12 27 20 22 20 22 20 22 30 31 30 31 30 31 10 14 10 14 -177.5985 55.7532 61.982 -64.6663 -57.9603 175.3914 -79.4862 33.9017 166.8653 51.606 164.9939 -62.0425 64.3937 -169.0415 -54.8976 -66.1021 60.4628 174.6067 -24.1616 68.0816 -132.5649 -135.7873 -43.5442 115.8093 103.8485 -11.1399 -138.9784 106.0331 113.0723 1.3021 4.0673 -107.7029 -150.4343 97.7955 105.3326 -0.9308 -146.7367 107.0 10.9239 -95.3394 42.689 -74.8255 -65.0778 177.4078 151.1057 33.5912 -32.8726 67.5484 -136.319 -35.898 65.6831 166.1041 126.2278 20.8972 41.3771 -63.9535 -125.7283 128.9411 -171.5644 -55.5885 -66.2647 49.7113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00072 0.00089 0.00137 0.00163 0.00195 0.00258 0.00274 0.00335 0.00353 0.00437 0.00500 0.00547 0.00567 0.00624 0.00649 0.00726 0.00787 0.00855 0.00898 0.00973 0.01000 0.01099 0.01132 0.01215 0.01245 0.01290 0.01337 0.01399 0.01404 0.01472 0.01579 0.01629 0.01692 0.01733 0.01858 0.01959 0.02009 0.02017 0.02109 0.02377 0.02455 0.02547 0.02755 0.03081 0.03256 0.03424 0.04375 0.04504 0.04659 0.05428 0.05821 0.06126 0.06776 0.07163 0.07328 0.07393 0.08164 0.09342 0.09965 0.11311 0.15805 0.16995 0.20934 0.21195 0.28545 0.28744 0.32739 0.38141 0.39683 0.42098 0.42613 0.43089 0.44206 0.44596 0.46256 0.46878 0.47068 0.47134 0.49750 0.49962 0.50312 0.52573 0.52613 0.52639 0.52640 0.52671 Angle between quadratic step and forces= 75.30 degrees. 1 2 3 0.00405670 0.00000941 0.00000000 0.00000773 0.00000113 0.00000113 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 D61 D62 2.65706 2.66659 2.65777 2.81258 1.95699 1.94903 2.82637 2.85901 3.49205 1.84743 3.25167 1.87029 1.82395 1.86211 1.82384 3.34689 1.87159 1.85927 3.43973 3.25712 3.38628 1.85548 3.42881 1.83276 3.36191 1.86285 1.82482 1.83467 1.82411 1.85020 1.82456 1.83398 1.91449 1.92844 1.88780 1.90861 1.93833 1.88606 2.01768 2.02000 1.87257 1.82059 1.93740 1.83893 1.85318 1.78701 1.61334 1.88354 1.95685 2.28783 1.49603 1.85597 1.78029 2.20471 2.08626 1.90063 1.79693 1.81468 1.73433 1.95035 1.83891 1.77711 1.95629 1.67122 1.83260 1.90393 1.94423 1.83429 1.95674 1.66133 1.83134 3.13838 3.12339 2.88019 2.97511 3.10356 3.05664 2.84415 2.76657 3.04507 3.02652 3.17659 3.12420 3.08423 3.14713 3.11539 3.31136 3.08135 3.11804 3.07784 3.08963 -3.09968 0.97308 1.08179 -1.12864 -1.01160 3.06116 -1.38730 0.59170 2.91235 0.90069 2.87969 -1.08285 1.12388 -2.95033 -0.95814 -1.15370 1.05527 3.04746 -0.42170 1.18825 -2.31369 -2.36994 -0.75999 2.02125 1.81250 -0.19443 -2.42563 1.85063 1.97348 0.02273 0.07099 -1.87977 -2.62557 1.70685 1.83840 -0.01625 -2.56104 1.86750 0.19066 -1.66399 0.74506 -1.30595 -1.13582 3.09635 2.63729 0.58628 -0.57373 1.17894 -2.37921 -0.62654 1.14639 2.89906 2.20309 0.36473 0.72217 -1.11620 -2.19437 2.25045 -2.99436 -0.97020 -1.15654 0.86763 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 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 -0.00001 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 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00009 -0.00001 0.00016 -0.00013 -0.00004 0.00040 0.00025 0.00074 -0.00003 -0.00039 0.00005 0.00001 0.00004 -0.00000 -0.00034 -0.00008 0.00004 -0.00112 0.00069 -0.00083 -0.00000 -0.00003 0.00001 -0.00030 0.00002 0.00000 0.00001 0.00000 0.00009 0.00000 -0.00001 0.00005 0.00006 -0.00010 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00009 0.00112 0.00018 0.00006 0.00053 0.00018 0.00161 0.00036 -0.00023 -0.00156 -0.00104 -0.00006 -0.00069 -0.00322 0.00453 -0.00034 -0.00005 0.00140 0.00016 -0.00053 -0.00005 -0.00059 0.00053 0.00061 -0.00003 0.00061 -0.00163 -0.00000 0.00348 0.00005 0.00003 0.00021 0.00035 0.00025 0.00100 0.00011 -0.00046 -0.00051 0.00005 -0.00004 0.00020 0.00019 -0.00035 -0.00057 -0.00001 -0.00009 0.00061 -0.00006 0.00204 0.00028 -0.00015 -0.00076 -0.00089 -0.00076 -0.00089 -0.00075 -0.00088 0.00073 0.00145 0.00036 0.00093 0.00165 0.00056 0.00035 -0.00331 -0.00409 0.00008 -0.00358 -0.00436 0.00266 0.00100 0.00358 0.00181 0.00015 0.00273 -0.00241 -0.00187 -0.00165 -0.00110 -0.00164 -0.00097 -0.00219 -0.00153 0.00009 0.00076 -0.00040 -0.00064 0.00019 -0.00004 -0.00238 -0.00262 0.00048 0.00060 -0.00073 -0.00061 0.00190 0.00201 -0.00011 0.00020 0.00086 0.00117 -0.00185 -0.00153 0.00358 0.00314 0.00549 0.00504 0.00274 0.00229 0.00122 0.00030 0.00151 0.00059 -0.00001 -0.00009 -0.00001 0.00016 -0.00013 -0.00004 0.00040 0.00025 0.00074 -0.00003 -0.00039 0.00005 0.00001 0.00004 -0.00000 -0.00034 -0.00008 0.00004 -0.00112 0.00069 -0.00083 -0.00000 -0.00003 0.00001 -0.00030 0.00002 0.00000 0.00001 0.00000 0.00009 0.00000 -0.00001 0.00005 0.00006 -0.00010 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00009 0.00112 0.00018 0.00006 0.00053 0.00018 0.00161 0.00036 -0.00023 -0.00156 -0.00104 -0.00006 -0.00069 -0.00322 0.00453 -0.00034 -0.00005 0.00140 0.00016 -0.00053 -0.00005 -0.00059 0.00053 0.00061 -0.00003 0.00061 -0.00163 -0.00000 0.00348 0.00005 0.00003 0.00021 0.00034 0.00025 0.00100 0.00011 -0.00046 -0.00051 0.00005 -0.00004 0.00019 0.00019 -0.00035 -0.00057 -0.00001 -0.00009 0.00061 -0.00006 0.00204 0.00028 -0.00015 -0.00076 -0.00089 -0.00076 -0.00089 -0.00075 -0.00088 0.00073 0.00145 0.00036 0.00093 0.00165 0.00056 0.00034 -0.00331 -0.00409 0.00008 -0.00358 -0.00436 0.00266 0.00100 0.00358 0.00181 0.00015 0.00273 -0.00241 -0.00187 -0.00165 -0.00110 -0.00164 -0.00097 -0.00219 -0.00153 0.00009 0.00076 -0.00040 -0.00064 0.00019 -0.00004 -0.00238 -0.00262 0.00048 0.00060 -0.00072 -0.00061 0.00190 0.00201 -0.00011 0.00020 0.00086 0.00117 -0.00185 -0.00154 0.00358 0.00313 0.00550 0.00505 0.00273 0.00228 0.00122 0.00030 0.00151 0.00059 2.65705 2.66650 2.65775 2.81273 1.95685 1.94899 2.82677 2.85926 3.49279 1.84740 3.25128 1.87033 1.82396 1.86215 1.82384 3.34655 1.87151 1.85931 3.43860 3.25781 3.38545 1.85547 3.42878 1.83277 3.36161 1.86287 1.82482 1.83468 1.82412 1.85029 1.82456 1.83397 1.91453 1.92850 1.88770 1.90860 1.93834 1.88605 2.01767 2.02001 1.87267 1.82171 1.93758 1.83899 1.85371 1.78719 1.61495 1.88390 1.95662 2.28628 1.49499 1.85590 1.77960 2.20149 2.09079 1.90028 1.79689 1.81608 1.73449 1.94982 1.83886 1.77653 1.95682 1.67183 1.83257 1.90453 1.94260 1.83429 1.96022 1.66139 1.83137 3.13859 3.12374 2.88044 2.97611 3.10368 3.05618 2.84363 2.76663 3.04503 3.02671 3.17678 3.12385 3.08366 3.14713 3.11530 3.31196 3.08130 3.12008 3.07812 3.08948 -3.10044 0.97219 1.08103 -1.12953 -1.01235 3.06028 -1.38656 0.59314 2.91271 0.90163 2.88133 -1.08228 1.12423 -2.95364 -0.96224 -1.15362 1.05170 3.04310 -0.41904 1.18925 -2.31011 -2.36812 -0.75984 2.02399 1.81009 -0.19629 -2.42728 1.84952 1.97184 0.02175 0.06879 -1.88130 -2.62548 1.70761 1.83800 -0.01688 -2.56084 1.86746 0.18828 -1.66660 0.74555 -1.30535 -1.13655 3.09574 2.63919 0.58829 -0.57385 1.17915 -2.37836 -0.62537 1.14454 2.89753 2.20667 0.36786 0.72766 -1.11115 -2.19164 2.25273 -2.99315 -0.96990 -1.15503 0.86821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.020433 0.004057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.924403e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1067.8139334917 31 31 31 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) -0.0322728204 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.406055 0.000000 1.411096 2.303325 0.000000 1.406429 2.310752 2.298856 0.000000 1.488351 2.344539 2.390742 2.343356 0.000000 2.149379 3.284355 2.723732 2.638440 1.035593 0.000000 2.147587 2.624767 2.742220 3.279537 1.031380 1.664665 0.000000 3.525225 4.001185 3.076438 4.796117 3.026452 3.187027 2.299143 0.000000 4.155761 4.342940 4.570186 5.287573 2.972976 3.260495 2.027550 2.561416 0.000000 5.065583 6.280580 4.309651 5.550596 4.662360 3.940136 4.692915 3.763748 5.388992 0.000000 5.438305 5.743318 5.992172 6.338606 4.039839 4.042215 3.340235 4.032597 1.720710 6.048944 0.000000 5.219600 5.723757 5.816024 5.952012 3.746656 3.541783 3.258116 4.183905 2.184063 5.617780 0.985384 0.000000 3.465514 4.724792 3.724539 3.615025 2.530903 1.495652 2.993127 3.918527 4.093933 3.233575 4.446282 3.718329 0.000000 3.783415 5.057834 3.683664 4.123093 2.966074 2.010821 3.216850 3.498888 4.146943 2.266077 4.606669 3.970989 0.990405 0.000000 6.145093 6.504035 6.538416 7.089959 4.767785 4.674385 4.019935 4.230962 2.254523 6.056250 0.965136 1.551250 4.892476 4.891362 0.000000 3.504550 4.845975 3.752550 3.287349 2.914753 1.958671 3.606952 4.608098 4.965159 3.506399 5.371936 4.625765 0.983883 1.596415 5.858249 0.000000 3.471723 3.599086 3.751312 4.732354 2.544113 3.006115 1.512925 1.847914 0.989714 5.102536 2.701713 3.044983 4.045927 4.032728 3.191783 4.827299 0.000000 3.594047 3.328393 3.985724 4.891824 2.919550 3.620574 1.967457 2.483477 1.604087 5.968735 3.220730 3.697305 4.832705 4.900096 3.774376 5.538500 0.981876 0.000000 3.686065 4.313033 2.874807 4.857928 3.458087 3.484282 2.959083 0.977618 3.509577 3.194464 4.899469 4.952450 4.030062 3.447627 5.043436 4.593480 2.802743 3.391809 0.000000 2.917660 3.599720 1.940219 4.050485 3.021215 3.142157 2.751765 1.523659 3.839500 3.361437 5.308469 5.283191 3.854374 3.398874 5.601548 4.251816 3.021206 3.485689 0.969855 0.000000 4.689048 5.848893 4.117576 5.304684 4.053279 3.337072 3.967974 3.118459 4.484999 0.965193 5.086952 4.672728 2.704130 1.723592 5.095246 3.225441 4.283682 5.194158 2.760835 3.056380 0.000000 4.207137 5.237135 3.517000 5.032532 3.683863 3.191419 3.454367 2.227266 3.997811 1.551598 4.893779 4.643062 3.020723 2.153753 4.941587 3.587766 3.633683 4.484909 1.779047 2.160426 0.985776 0.000000 3.745837 5.036215 4.005930 2.885056 3.792398 3.153663 4.714251 5.847439 6.405166 4.637182 6.960672 6.242031 2.746655 3.245674 7.537018 1.791942 6.119476 6.668692 5.705893 5.115857 4.635430 4.915227 0.000000 4.364751 5.556686 4.825477 3.355983 4.320989 3.707756 5.275150 6.624749 6.901883 5.457088 7.293492 6.516606 3.259496 3.906361 7.909120 2.333422 6.705733 7.227791 6.562322 5.992576 5.409578 5.746726 0.965653 0.000000 2.939375 4.158184 3.349830 1.936644 3.221349 2.819276 4.204849 5.500334 6.048284 4.916195 6.768887 6.141279 2.906950 3.458077 7.419814 2.121900 5.673261 6.109172 5.412358 4.724015 4.835305 4.924699 0.970865 1.536349 0.000000 5.219354 6.033658 5.859476 5.565139 3.783739 3.196667 3.755957 4.938724 3.566494 5.235362 2.755809 1.771095 2.794244 3.274095 3.175155 3.544734 4.172648 4.906776 5.487802 5.651540 4.412284 4.698626 5.124356 5.244218 5.233644 0.000000 5.360121 6.089193 6.190799 5.545928 3.970496 3.487307 4.077119 5.596612 4.039752 6.011168 3.196726 2.277418 3.232360 3.907586 3.762179 3.812168 4.638445 5.244778 6.179574 6.240108 5.226875 5.490206 5.169844 5.131394 5.236691 0.965278 0.000000 4.513644 5.481462 5.074662 4.791722 3.160251 2.404537 3.299298 4.481761 3.587985 4.472977 3.237297 2.315294 1.820226 2.377337 3.691996 2.575855 3.978806 4.761504 4.911691 4.974805 3.710158 4.026633 4.204586 4.407038 4.336916 0.979082 1.543588 0.000000 3.839151 2.902325 4.383202 5.034898 3.732665 4.685063 3.116147 3.888268 3.335800 7.378460 4.765804 5.242020 6.099426 6.289035 5.408767 6.626724 2.751514 1.814446 4.614955 4.434718 6.706103 5.941162 7.398909 7.908136 6.658249 6.344661 6.488845 6.171416 0.000000 4.363691 3.380499 4.659820 5.607499 4.436634 5.367054 3.791708 4.074026 3.938216 7.682337 5.443163 5.982662 6.758965 6.843361 5.982248 7.280363 3.268792 2.354433 4.705063 4.553088 7.064398 6.219781 8.022777 8.596000 7.271817 7.145230 7.356555 6.943673 0.965514 0.000000 3.005878 1.951213 3.617453 4.156425 3.170461 4.177051 2.774151 3.787541 3.588509 7.009222 5.076235 5.388011 5.646696 5.879579 5.779932 6.058411 2.880092 2.133662 4.394240 4.021494 6.409076 5.664687 6.657289 7.173834 5.866004 6.247297 6.360873 5.943848 0.970501 1.535209 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3068,-1.8282,-.3195;-.7856,-2.6241,-.7069;.5394,-1.9808,1.0639;1.4625,-2.1987,-1.0302;-.008,-.4129,-.656;.7411,.2727,-.4527;-.8816,-.0406,-.2537;-1.3194,.2935,1.9785;-2.2981,1.4033,-.1123;2.0746,1.5308,3.0349;-2.2785,2.9173,-.9297;-1.3314,3.0551,-1.1645;1.794,1.2988,-.1781;1.748,1.4884,.7929;-2.5002,3.6383,-.3278;2.6246,.8003,-.3501;-2.1454,.5382,.3437;-2.8254,-.1036,.0441;-.7198,.0194,2.7004;-.2801,-.7629,2.3326;1.3656,1.8102,2.4425;.6257,1.1794,2.605;3.7817,-.503,-.7667;4.203,-.3545,-1.6229;3.108,-1.182,-.9326;.3724,3.2271,-1.6163;.4697,3.0394,-2.5582;.9306,2.5616,-1.1647;-3.5218,-1.6682,-.5552;-4.0233,-2.1287,.1294;-2.6707,-2.1328,-.5968; 0.4201794 0.4146365 0.3053662 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= 394 RedAO= T EigKep= 1.19D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03880934589 -1013.03880935 1 1.009735231101e+03 -4.535980300596e+03 1.445411708372e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 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= 840000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.43D+01 1.10D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.31D+00 1.35D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.43D-02 1.86D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 9.63D-05 1.05D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.86D-07 4.70D-05. 64 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.28D-10 2.17D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.34D-13 5.38D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.71D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 538 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.902 1.272 114.866 -2.264 0.856 110.585 113.280 0.635 107.056 -2.102 0.882 104.834 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18216.200S Fri Sep 30 02:25:10 2022 -24.65748 -24.65737 -24.65476 -19.16453 -19.13467 -19.13398 -19.13202 -19.13053 -19.12684 -19.12545 -19.12530 -19.12248 -6.87581 -1.21364 -1.17097 -1.16797 -1.06611 -1.02965 -1.02745 -1.02098 -1.01951 -1.01718 -1.00712 -1.00430 -1.00060 -0.60007 -0.58145 -0.55527 -0.54911 -0.54601 -0.54041 -0.53759 -0.53435 -0.53220 -0.53011 -0.52282 -0.51205 -0.50406 -0.45247 -0.43962 -0.43250 -0.42780 -0.41972 -0.41524 -0.41361 -0.40688 -0.40106 -0.40032 -0.39168 -0.38259 -0.38184 -0.37876 -0.36626 -0.34212 -0.33553 -0.33211 -0.33050 -0.32619 -0.32525 -0.32422 -0.32070 -0.00454 0.01667 0.02305 0.02912 0.05402 0.06174 0.06826 0.07657 0.09126 0.09819 0.10590 0.11821 0.12380 0.12962 0.13126 0.13819 0.14476 0.14568 0.15277 0.15844 0.16243 0.16881 0.17029 0.17550 0.17767 0.18059 0.18953 0.19460 0.20063 0.20234 0.20611 0.21609 0.21873 0.23332 0.23847 0.24083 0.24416 0.24820 0.25410 0.25630 0.26220 0.26719 0.26934 0.27216 0.27921 0.28108 0.28557 0.28919 0.29263 0.29536 0.29968 0.30809 0.31292 0.32013 0.32759 0.33052 0.33467 0.34073 0.34655 0.36286 0.36664 0.37479 0.38908 0.40516 0.41072 0.42438 0.43154 0.44541 0.47835 0.49079 0.49638 0.50311 0.50570 0.51601 0.52907 0.53381 0.53724 0.55098 0.55382 0.56293 0.56856 0.58612 0.59220 0.59492 0.60006 0.61007 0.61845 0.63166 0.64065 0.64923 0.65961 0.68088 0.69636 0.70269 0.71744 0.79387 0.91584 0.93263 0.93627 0.95544 0.96288 0.96969 0.97839 0.99014 0.99721 1.00048 1.00900 1.02967 1.03880 1.04522 1.05460 1.05502 1.07110 1.07547 1.08578 1.09674 1.09770 1.10345 1.10851 1.11547 1.13381 1.13438 1.15746 1.16243 1.19174 1.24134 1.24518 1.25304 1.26015 1.27458 1.28256 1.29653 1.30340 1.30918 1.31127 1.31308 1.32029 1.33203 1.33909 1.35493 1.36001 1.37205 1.37836 1.38571 1.38801 1.39998 1.40560 1.41705 1.42745 1.43441 1.43714 1.44619 1.45483 1.45640 1.47905 1.48521 1.49570 1.50325 1.50787 1.53519 1.57486 1.58387 1.58822 1.60314 1.61838 1.62360 1.63938 1.65119 1.67043 1.67848 1.68538 1.70350 1.72283 1.73868 1.74897 1.76952 1.79099 1.80086 1.82925 1.89109 1.90775 1.95768 1.97221 2.01334 2.02320 2.03066 2.03224 2.03909 2.07300 2.11131 2.17387 2.20144 2.20705 2.25564 2.27249 2.27409 2.28927 2.31099 2.31902 2.34541 2.37929 2.39333 2.41739 2.42825 2.45114 2.46200 2.56115 2.57435 2.57887 2.62001 2.63577 2.67435 2.69278 2.70223 2.71512 2.72328 2.75516 2.76303 2.78616 2.79835 2.83785 2.85101 2.89663 2.97327 3.07624 3.08464 3.08890 3.09022 3.10157 3.10622 3.11838 3.12434 3.13377 3.14287 3.14647 3.15540 3.16769 3.17549 3.18144 3.20254 3.21642 3.26985 3.29382 3.30450 3.31081 3.31322 3.32166 3.33793 3.34105 3.36921 3.46852 3.63818 3.67621 3.69041 3.69985 3.71320 3.71996 3.72493 3.74384 3.76887 3.79406 3.79794 3.81920 3.82887 3.83229 3.83778 3.87887 3.89196 3.89267 3.89574 3.91186 3.92243 3.92832 3.94011 3.94878 3.95619 3.95930 3.96902 4.08277 4.23270 4.24614 4.39718 4.63979 4.65536 4.98837 4.99259 4.99431 5.00228 5.00775 5.02473 5.06355 5.09222 5.12098 5.36728 5.38132 5.38620 5.40116 5.40353 5.42807 5.45856 5.46849 5.57122 5.62628 5.62704 5.65876 5.66577 5.66618 5.67596 5.69670 5.70293 5.79603 6.29628 6.31362 6.39126 6.40085 6.42800 6.44266 6.46624 6.61378 6.67832 14.55318 49.87231 49.87787 49.88230 49.89327 49.89601 49.91930 49.92527 49.96791 49.98097 66.82041 66.83711 66.84788 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 31 B F F F O H 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 1.035780 -0.415217 -0.436070 -0.425363 -0.965012 0.616265 0.599380 0.366834 0.485647 0.320498 -0.748259 0.424711 -0.896958 0.459202 0.321756 0.443868 -0.931024 0.437542 -0.636917 0.286060 -0.745389 0.407781 -0.662662 0.323230 0.332550 -0.705636 0.306250 0.403942 -0.658188 0.321026 0.334372 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.035780 -0.415217 -0.436070 -0.425363 0.250633 -0.001792 0.006113 -0.007835 0.015977 -0.017110 -0.006882 0.004557 -0.002789 0.00000 4.51620460e-01 1.03923569e+00 -5.37802447e-01 1.20901864e+02 1.27185404e+00 1.14865587e+02 -2.26363836e+00 8.55994126e-01 1.10584701e+02 -11.8659 -0.0011 -0.0010 -0.0009 9.2646 12.1011 19.1534 31.3316 35.9210 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 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2239 31.0836 35.8935 40.8451 49.4850 54.1181 64.2936 71.6719 79.7354 99.0094 102.6063 108.6640 136.4971 143.0977 150.3606 162.6552 192.1093 207.3004 214.7148 222.9892 232.2693 239.7541 241.1744 244.0527 249.2338 259.1222 277.5793 285.3107 290.5691 297.0257 325.8921 354.8213 375.8719 419.1608 424.5956 440.7840 460.6130 476.9737 479.3183 496.4974 510.2019 513.0743 525.1429 602.1565 618.0908 686.7975 696.3273 725.3117 741.3821 763.5821 787.6878 826.8723 854.0780 890.3820 955.1350 994.4301 1006.3261 1058.4371 1171.6368 1352.2849 1586.6173 1599.8114 1607.1845 1612.5702 1619.8797 1625.2898 1629.4960 1660.7420 1766.4441 2384.2190 2582.7805 3274.2724 3287.4430 3383.9686 3394.0127 3421.1480 3461.0333 3532.3864 3572.4920 3706.0305 3713.6463 3739.1963 3827.9750 3828.2328 3829.6575 3833.7255 3835.9174 5.6513 5.7525 5.8639 7.9107 6.4901 6.5145 5.4861 6.6683 7.8866 6.9129 8.0455 6.3202 8.1327 7.8832 6.6983 6.7897 4.2667 1.1646 4.4296 5.0761 3.8335 1.5091 1.1603 2.0429 1.6411 2.3874 2.8271 1.6681 1.2358 2.9386 1.3129 6.0057 6.8399 1.0755 1.1026 1.0897 1.2549 1.2336 1.1355 5.8200 2.1439 6.1845 1.2903 1.0514 1.0433 1.0474 1.0627 1.0473 9.8748 1.0634 1.0531 1.0723 1.0500 1.0650 8.5984 9.1488 5.8652 1.0615 1.1051 1.1012 1.0744 1.0754 1.0788 1.0753 1.0669 1.0707 1.0696 1.0737 1.0592 1.1388 1.0569 1.0665 1.0665 1.0631 1.0649 1.0728 1.0729 1.0613 1.0603 1.0540 1.0535 1.0677 1.0669 1.0674 1.0676 1.0744 1.0749 0.0006 0.0033 0.0045 0.0078 0.0094 0.0112 0.0134 0.0202 0.0295 0.0399 0.0499 0.0440 0.0893 0.0951 0.0892 0.1058 0.0928 0.0295 0.1203 0.1487 0.1219 0.0511 0.0398 0.0717 0.0601 0.0944 0.1283 0.0800 0.0615 0.1527 0.0822 0.4455 0.5694 0.1113 0.1171 0.1247 0.1569 0.1653 0.1537 0.8453 0.3288 0.9592 0.2096 0.2246 0.2348 0.2911 0.3036 0.3246 3.1979 0.3653 0.3850 0.4320 0.4513 0.4974 4.6217 5.3304 3.4995 0.7007 0.8938 1.1865 1.5935 1.6216 1.6418 1.6475 1.6495 1.6664 1.6733 1.7448 1.9473 3.8141 4.1539 6.7367 6.7906 7.1723 7.2272 7.3977 7.5723 7.8022 7.9732 8.5291 8.5605 8.7952 9.2109 9.2167 9.2251 9.3037 9.3188 5.5787 4.6660 3.7514 1.2409 0.6079 3.4648 4.8325 3.4576 0.1848 0.6965 3.9453 1.6317 37.4416 2.8529 6.9069 67.0778 15.6196 206.3230 36.0355 190.7711 170.4824 164.0827 7.7291 82.2825 121.9596 116.1064 80.0261 157.2794 81.9823 122.1454 203.4368 36.9084 108.0759 102.5677 57.1147 75.4380 174.6139 167.5234 90.9773 22.4578 313.0235 215.3042 92.7916 93.2236 92.0832 244.3011 225.3899 126.8908 17.9905 634.6000 131.1644 370.6227 41.3621 85.0046 589.7388 527.9550 541.4880 86.8552 489.5769 34.4600 108.7720 103.5883 182.7614 91.8299 99.9152 77.8610 65.9336 166.2812 198.3534 3972.4773 2092.2891 918.7226 1842.3002 1917.2547 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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 -1013.0388093 6.171E-9 1.046E-5 0.2338459 0.2607206 -1012.7780888 -1012.7771446 -1012.8631748 9.8197771,-5.9872545,-3.8325226,4.0749834,8.3731895,5.1170603 C01 [X(B1F3H18O9)] -0.8273472 0.5828159 -0.7409626 2.3189468 -0.0057597 0.0405694 -0.0011192 2.3880896 -0.0560073 -0.0127099 -0.0360486 2.3447353 -0.6291517 -0.0552859 -0.1792762 -0.0679086 -0.6895963 -0.1385041 -0.1603567 -0.1296482 -1.3396658 -1.1331069 0.1785268 0.2705313 0.1709403 -0.7746766 -0.0541864 0.2923471 -0.0652368 -0.7440838 -1.0393736 -0.38979 -0.1452583 -0.3802833 -0.917794 -0.0835943 -0.140561 -0.0948867 -0.7100771 -1.008895 -0.2196082 -0.3144677 -0.2003808 -1.5553316 0.1327733 -0.3104916 0.1371094 -1.4569443 0.4996133 -0.0315 0.3539461 -0.0260946 0.3322262 0.0170691 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1686,-1.4338,1.1533;.0777,-1.2484,2.5251;.9832,-1.9594,.5302;-1.2463,-2.3169,.9615;-.5405,-.1175,.5667;-.7855,-.1291,-.4394;.1406,.6441,.7075;2.2655,.7496,-.1639;.6664,2.5993,.5991;1.552,-.7153,-3.5566;-.2926,3.8653,-.063;-.9319,3.4032,-.6536;-1.149,-.0969,-1.8899;-.2937,-.111,-2.3891;.2322,4.4285,-.6451;-1.5881,-.9681,-2.0169;1.1336,1.7727,.8785;1.2566,1.7906,1.8525;2.6881,.0235,-.6639;2.2863,-.7698,-.2768;1.291,.0603,-3.0448;1.8492,.0372,-2.2327;-2.2671,-2.6,-1.722;-3.2327,-2.5982,-1.7288;-2.0225,-2.6391,-.7833;-2.097,2.5211,-1.6541;-2.9488,2.4981,-1.2007;-1.8389,1.5825,-1.7596;1.2565,1.1913,3.5651;2.1505,1.0422,3.898;.9196,.3073,3.3487; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1686,-1.4338,1.1533;.0777,-1.2484,2.5251;.9832,-1.9594,.5302;-1.2463,-2.3169,.9615;-.5405,-.1175,.5667;-.7855,-.1291,-.4394;.1406,.6441,.7075;2.2655,.7496,-.1639;.6664,2.5993,.5991;1.552,-.7153,-3.5566;-.2926,3.8653,-.063;-.9319,3.4032,-.6536;-1.149,-.0969,-1.8899;-.2937,-.111,-2.3891;.2322,4.4285,-.6451;-1.5881,-.9681,-2.0169;1.1336,1.7727,.8785;1.2566,1.7906,1.8525;2.6881,.0235,-.6639;2.2863,-.7698,-.2768;1.291,.0603,-3.0448;1.8492,.0372,-2.2327;-2.2671,-2.6,-1.722;-3.2327,-2.5982,-1.7288;-2.0225,-2.6391,-.7833;-2.097,2.5211,-1.6541;-2.9488,2.4981,-1.2007;-1.8389,1.5825,-1.7596;1.2565,1.1913,3.5651;2.1505,1.0422,3.898;.9196,.3073,3.3487; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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 9Agua-BF3 CONF223 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 31 11 19 19 19 16 1 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 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 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 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 407 A 394 A 394 612 407 61 61 1067.8139334917 31 31 31 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) -0.0322728204 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406055 0.000000 1.411096 2.303325 0.000000 1.406429 2.310752 2.298856 0.000000 1.488351 2.344539 2.390742 2.343356 0.000000 2.149379 3.284355 2.723732 2.638440 1.035593 0.000000 2.147587 2.624767 2.742220 3.279537 1.031380 1.664665 0.000000 3.525225 4.001185 3.076438 4.796117 3.026452 3.187027 2.299143 0.000000 4.155761 4.342940 4.570186 5.287573 2.972976 3.260495 2.027550 2.561416 0.000000 5.065583 6.280580 4.309651 5.550596 4.662360 3.940136 4.692915 3.763748 5.388992 0.000000 5.438305 5.743318 5.992172 6.338606 4.039839 4.042215 3.340235 4.032597 1.720710 6.048944 0.000000 5.219600 5.723757 5.816024 5.952012 3.746656 3.541783 3.258116 4.183905 2.184063 5.617780 0.985384 0.000000 3.465514 4.724792 3.724539 3.615025 2.530903 1.495652 2.993127 3.918527 4.093933 3.233575 4.446282 3.718329 0.000000 3.783415 5.057834 3.683664 4.123093 2.966074 2.010821 3.216850 3.498888 4.146943 2.266077 4.606669 3.970989 0.990405 0.000000 6.145093 6.504035 6.538416 7.089959 4.767785 4.674385 4.019935 4.230962 2.254523 6.056250 0.965136 1.551250 4.892476 4.891362 0.000000 3.504550 4.845975 3.752550 3.287349 2.914753 1.958671 3.606952 4.608098 4.965159 3.506399 5.371936 4.625765 0.983883 1.596415 5.858249 0.000000 3.471723 3.599086 3.751312 4.732354 2.544113 3.006115 1.512925 1.847914 0.989714 5.102536 2.701713 3.044983 4.045927 4.032728 3.191783 4.827299 0.000000 3.594047 3.328393 3.985724 4.891824 2.919550 3.620574 1.967457 2.483477 1.604087 5.968735 3.220730 3.697305 4.832705 4.900096 3.774376 5.538500 0.981876 0.000000 3.686065 4.313033 2.874807 4.857928 3.458087 3.484282 2.959083 0.977618 3.509577 3.194464 4.899469 4.952450 4.030062 3.447627 5.043436 4.593480 2.802743 3.391809 0.000000 2.917660 3.599720 1.940219 4.050485 3.021215 3.142157 2.751765 1.523659 3.839500 3.361437 5.308469 5.283191 3.854374 3.398874 5.601548 4.251816 3.021206 3.485689 0.969855 0.000000 4.689048 5.848893 4.117576 5.304684 4.053279 3.337072 3.967974 3.118459 4.484999 0.965193 5.086952 4.672728 2.704130 1.723592 5.095246 3.225441 4.283682 5.194158 2.760835 3.056380 0.000000 4.207137 5.237135 3.517000 5.032532 3.683863 3.191419 3.454367 2.227266 3.997811 1.551598 4.893779 4.643062 3.020723 2.153753 4.941587 3.587766 3.633683 4.484909 1.779047 2.160426 0.985776 0.000000 3.745837 5.036215 4.005930 2.885056 3.792398 3.153663 4.714251 5.847439 6.405166 4.637182 6.960672 6.242031 2.746655 3.245674 7.537018 1.791942 6.119476 6.668692 5.705893 5.115857 4.635430 4.915227 0.000000 4.364751 5.556686 4.825477 3.355983 4.320989 3.707756 5.275150 6.624749 6.901883 5.457088 7.293492 6.516606 3.259496 3.906361 7.909120 2.333422 6.705733 7.227791 6.562322 5.992576 5.409578 5.746726 0.965653 0.000000 2.939375 4.158184 3.349830 1.936644 3.221349 2.819276 4.204849 5.500334 6.048284 4.916195 6.768887 6.141279 2.906950 3.458077 7.419814 2.121900 5.673261 6.109172 5.412358 4.724015 4.835305 4.924699 0.970865 1.536349 0.000000 5.219354 6.033658 5.859476 5.565139 3.783739 3.196667 3.755957 4.938724 3.566494 5.235362 2.755809 1.771095 2.794244 3.274095 3.175155 3.544734 4.172648 4.906776 5.487802 5.651540 4.412284 4.698626 5.124356 5.244218 5.233644 0.000000 5.360121 6.089193 6.190799 5.545928 3.970496 3.487307 4.077119 5.596612 4.039752 6.011168 3.196726 2.277418 3.232360 3.907586 3.762179 3.812168 4.638445 5.244778 6.179574 6.240108 5.226875 5.490206 5.169844 5.131394 5.236691 0.965278 0.000000 4.513644 5.481462 5.074662 4.791722 3.160251 2.404537 3.299298 4.481761 3.587985 4.472977 3.237297 2.315294 1.820226 2.377337 3.691996 2.575855 3.978806 4.761504 4.911691 4.974805 3.710158 4.026633 4.204586 4.407038 4.336916 0.979082 1.543588 0.000000 3.839151 2.902325 4.383202 5.034898 3.732665 4.685063 3.116147 3.888268 3.335800 7.378460 4.765804 5.242020 6.099426 6.289035 5.408767 6.626724 2.751514 1.814446 4.614955 4.434718 6.706103 5.941162 7.398909 7.908136 6.658249 6.344661 6.488845 6.171416 0.000000 4.363691 3.380499 4.659820 5.607499 4.436634 5.367054 3.791708 4.074026 3.938216 7.682337 5.443163 5.982662 6.758965 6.843361 5.982248 7.280363 3.268792 2.354433 4.705063 4.553088 7.064398 6.219781 8.022777 8.596000 7.271817 7.145230 7.356555 6.943673 0.965514 0.000000 3.005878 1.951213 3.617453 4.156425 3.170461 4.177051 2.774151 3.787541 3.588509 7.009222 5.076235 5.388011 5.646696 5.879579 5.779932 6.058411 2.880092 2.133662 4.394240 4.021494 6.409076 5.664687 6.657289 7.173834 5.866004 6.247297 6.360873 5.943848 0.970501 1.535209 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3068,-1.8282,-.3195;-.7856,-2.6241,-.7069;.5394,-1.9808,1.0639;1.4625,-2.1987,-1.0302;-.008,-.4129,-.656;.7411,.2727,-.4527;-.8816,-.0406,-.2537;-1.3194,.2935,1.9785;-2.2981,1.4033,-.1123;2.0746,1.5308,3.0349;-2.2785,2.9173,-.9297;-1.3314,3.0551,-1.1645;1.794,1.2988,-.1781;1.748,1.4884,.7929;-2.5002,3.6383,-.3278;2.6246,.8003,-.3501;-2.1454,.5382,.3437;-2.8254,-.1036,.0441;-.7198,.0194,2.7004;-.2801,-.7629,2.3326;1.3656,1.8102,2.4425;.6257,1.1794,2.605;3.7817,-.503,-.7667;4.203,-.3545,-1.6229;3.108,-1.182,-.9326;.3724,3.2271,-1.6163;.4697,3.0394,-2.5582;.9306,2.5616,-1.1647;-3.5218,-1.6682,-.5552;-4.0233,-2.1287,.1294;-2.6707,-2.1328,-.5968; 0.4201794 0.4146365 0.3053662 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= 394 RedAO= T EigKep= 1.19D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03880934585 -1013.03880935 1 1.009735234799e+03 -4.535980304467e+03 1.445411708544e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT280S Fri Sep 30 02:25:58 2022 -24.65748 -24.65738 -24.65476 -19.16453 -19.13467 -19.13398 -19.13202 -19.13053 -19.12684 -19.12545 -19.12530 -19.12248 -6.87581 -1.21364 -1.17097 -1.16797 -1.06611 -1.02965 -1.02745 -1.02098 -1.01951 -1.01718 -1.00712 -1.00430 -1.00060 -0.60007 -0.58145 -0.55527 -0.54911 -0.54601 -0.54041 -0.53759 -0.53435 -0.53220 -0.53010 -0.52282 -0.51205 -0.50406 -0.45247 -0.43962 -0.43250 -0.42781 -0.41972 -0.41524 -0.41361 -0.40688 -0.40106 -0.40032 -0.39168 -0.38259 -0.38184 -0.37876 -0.36626 -0.34212 -0.33553 -0.33211 -0.33050 -0.32619 -0.32525 -0.32422 -0.32070 -0.00454 0.01667 0.02305 0.02912 0.05402 0.06174 0.06826 0.07657 0.09126 0.09819 0.10590 0.11821 0.12380 0.12962 0.13126 0.13819 0.14476 0.14568 0.15277 0.15844 0.16243 0.16881 0.17029 0.17550 0.17767 0.18059 0.18953 0.19460 0.20063 0.20234 0.20611 0.21609 0.21873 0.23332 0.23847 0.24083 0.24416 0.24820 0.25410 0.25630 0.26220 0.26719 0.26934 0.27216 0.27921 0.28108 0.28557 0.28919 0.29263 0.29536 0.29968 0.30809 0.31292 0.32013 0.32759 0.33052 0.33467 0.34073 0.34655 0.36286 0.36664 0.37479 0.38908 0.40516 0.41072 0.42438 0.43154 0.44541 0.47835 0.49080 0.49638 0.50311 0.50571 0.51601 0.52907 0.53381 0.53724 0.55098 0.55382 0.56293 0.56856 0.58612 0.59220 0.59492 0.60006 0.61007 0.61845 0.63166 0.64065 0.64923 0.65961 0.68088 0.69636 0.70269 0.71744 0.79387 0.91584 0.93263 0.93627 0.95544 0.96288 0.96969 0.97839 0.99014 0.99721 1.00048 1.00900 1.02967 1.03880 1.04522 1.05460 1.05502 1.07110 1.07547 1.08578 1.09674 1.09770 1.10345 1.10851 1.11547 1.13381 1.13438 1.15746 1.16243 1.19174 1.24134 1.24518 1.25304 1.26015 1.27458 1.28256 1.29653 1.30340 1.30918 1.31127 1.31308 1.32029 1.33203 1.33909 1.35493 1.36001 1.37205 1.37836 1.38571 1.38801 1.39998 1.40560 1.41705 1.42745 1.43441 1.43714 1.44619 1.45483 1.45640 1.47905 1.48521 1.49570 1.50325 1.50787 1.53519 1.57486 1.58387 1.58822 1.60314 1.61838 1.62360 1.63938 1.65119 1.67043 1.67848 1.68538 1.70350 1.72283 1.73868 1.74897 1.76952 1.79099 1.80086 1.82925 1.89109 1.90775 1.95768 1.97221 2.01334 2.02320 2.03066 2.03224 2.03909 2.07300 2.11131 2.17387 2.20144 2.20705 2.25564 2.27249 2.27409 2.28927 2.31099 2.31902 2.34541 2.37929 2.39333 2.41739 2.42825 2.45114 2.46200 2.56115 2.57435 2.57887 2.62001 2.63577 2.67435 2.69278 2.70223 2.71511 2.72328 2.75516 2.76303 2.78616 2.79835 2.83785 2.85101 2.89663 2.97327 3.07624 3.08464 3.08890 3.09022 3.10157 3.10622 3.11838 3.12434 3.13377 3.14287 3.14647 3.15540 3.16769 3.17549 3.18145 3.20254 3.21642 3.26985 3.29382 3.30450 3.31081 3.31322 3.32166 3.33793 3.34104 3.36921 3.46852 3.63818 3.67621 3.69041 3.69985 3.71320 3.71996 3.72493 3.74384 3.76887 3.79406 3.79794 3.81920 3.82887 3.83229 3.83778 3.87887 3.89196 3.89267 3.89574 3.91186 3.92243 3.92832 3.94011 3.94878 3.95619 3.95930 3.96902 4.08277 4.23270 4.24614 4.39718 4.63979 4.65536 4.98837 4.99259 4.99431 5.00228 5.00775 5.02473 5.06355 5.09222 5.12098 5.36728 5.38132 5.38620 5.40116 5.40353 5.42807 5.45856 5.46850 5.57122 5.62628 5.62705 5.65876 5.66577 5.66618 5.67596 5.69670 5.70293 5.79604 6.29627 6.31362 6.39126 6.40085 6.42800 6.44266 6.46624 6.61378 6.67832 14.55318 49.87231 49.87787 49.88230 49.89327 49.89601 49.91930 49.92527 49.96791 49.98097 66.82041 66.83711 66.84787 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 31 B F F F O H 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 1.035782 -0.415218 -0.436071 -0.425364 -0.965012 0.616265 0.599380 0.366834 0.485648 0.320496 -0.748260 0.424712 -0.896959 0.459203 0.321757 0.443869 -0.931026 0.437542 -0.636916 0.286059 -0.745387 0.407780 -0.662662 0.323230 0.332550 -0.705636 0.306250 0.403943 -0.658186 0.321025 0.334372 -0.00000 1.1479 2.6415 -1.3670 3.1881 -71.3901 -95.3411 -83.1311 5.2269 -11.7340 -5.3616 11.8973 -12.0537 0.1564 5.2269 -11.7340 -5.3616 9.1717 -2.5991 -42.5141 -47.4184 -9.1848 11.0679 64.4364 10.5425 9.2972 4.8533 -1759.0424 -1921.5023 -901.8585 121.2724 -262.5890 -77.3809 -9.8972 39.6097 -56.8365 -536.1096 -395.2404 -477.5937 14.6416 -64.8833 30.0440 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF223 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0388093 RMSD=9.574e-09 Dipole=-0.827348,0.5828194,-0.7409648 Quadrupole=9.8197688,-5.9872576,-3.8325112,4.0749868,8.3731856,5.1170624 PG=C01 [X(B1F3H18O9)] 0 -0.1685885001 -1.433828049 1.1533051741 0 0.0777271134 -1.2484442497 2.5251482034 0 0.9832295688 -1.9593860142 0.530171139 0 -1.2463204437 -2.3168644329 0.9615140553 0 -0.540498621 -0.1174931372 0.5666764478 0 -0.7855461007 -0.1290845455 -0.4394398677 0 0.1405664147 0.6441170123 0.7075493331 0 2.2655493358 0.749566205 -0.1638797483 0 0.6664207544 2.5992845582 0.5991282524 0 1.5520036455 -0.715331046 -3.556626346 0 -0.2925958794 3.8652620853 -0.0630118973 0 -0.931876994 3.4031879247 -0.6535949022 0 -1.1490179294 -0.0968659643 -1.8898963966 0 -0.2937461633 -0.1110020795 -2.3891084983 0 0.2321589853 4.4285295408 -0.6451192082 0 -1.5880756137 -0.9681461685 -2.0168788099 0 1.1335585075 1.7726908689 0.8785199721 0 1.2565675218 1.7906463185 1.8524947374 0 2.6881477993 0.0235313225 -0.6639011865 0 2.2863007606 -0.7697590573 -0.2768243127 0 1.2910097638 0.060268355 -3.0448395468 0 1.8492018928 0.0371533368 -2.2326561129 0 -2.2671069109 -2.6000259373 -1.722020985 0 -3.2327344887 -2.5981614933 -1.7287748356 0 -2.0224578651 -2.6390900953 -0.7832989032 0 -2.0970143992 2.5210565394 -1.6541337172 0 -2.9488374348 2.4980836023 -1.2006675209 0 -1.8388574923 1.5825254989 -1.7595619968 0 1.2565068919 1.1913233166 3.5651026983 0 2.1504577466 1.0421556006 3.8979961339 0 0.919557449 0.3072964071 3.3486930101 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1686,-1.4338,1.1533;.0777,-1.2484,2.5251;.9832,-1.9594,.5302;-1.2463,-2.3169,.9615;-.5405,-.1175,.5667;-.7855,-.1291,-.4394;.1406,.6441,.7075;2.2655,.7496,-.1639;.6664,2.5993,.5991;1.552,-.7153,-3.5566;-.2926,3.8653,-.063;-.9319,3.4032,-.6536;-1.149,-.0969,-1.8899;-.2937,-.111,-2.3891;.2322,4.4285,-.6451;-1.5881,-.9681,-2.0169;1.1336,1.7727,.8785;1.2566,1.7906,1.8525;2.6881,.0235,-.6639;2.2863,-.7698,-.2768;1.291,.0603,-3.0448;1.8492,.0372,-2.2327;-2.2671,-2.6,-1.722;-3.2327,-2.5982,-1.7288;-2.0225,-2.6391,-.7833;-2.097,2.5211,-1.6541;-2.9488,2.4981,-1.2007;-1.8389,1.5825,-1.7596;1.2565,1.1913,3.5651;2.1505,1.0422,3.898;.9196,.3073,3.3487; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF223 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 31 11 19 19 19 16 1 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 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 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 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 407 A 394 A 394 612 407 61 61 1067.8139334917 31 31 31 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) -0.0322728204 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406055 0.000000 1.411096 2.303325 0.000000 1.406429 2.310752 2.298856 0.000000 1.488351 2.344539 2.390742 2.343356 0.000000 2.149379 3.284355 2.723732 2.638440 1.035593 0.000000 2.147587 2.624767 2.742220 3.279537 1.031380 1.664665 0.000000 3.525225 4.001185 3.076438 4.796117 3.026452 3.187027 2.299143 0.000000 4.155761 4.342940 4.570186 5.287573 2.972976 3.260495 2.027550 2.561416 0.000000 5.065583 6.280580 4.309651 5.550596 4.662360 3.940136 4.692915 3.763748 5.388992 0.000000 5.438305 5.743318 5.992172 6.338606 4.039839 4.042215 3.340235 4.032597 1.720710 6.048944 0.000000 5.219600 5.723757 5.816024 5.952012 3.746656 3.541783 3.258116 4.183905 2.184063 5.617780 0.985384 0.000000 3.465514 4.724792 3.724539 3.615025 2.530903 1.495652 2.993127 3.918527 4.093933 3.233575 4.446282 3.718329 0.000000 3.783415 5.057834 3.683664 4.123093 2.966074 2.010821 3.216850 3.498888 4.146943 2.266077 4.606669 3.970989 0.990405 0.000000 6.145093 6.504035 6.538416 7.089959 4.767785 4.674385 4.019935 4.230962 2.254523 6.056250 0.965136 1.551250 4.892476 4.891362 0.000000 3.504550 4.845975 3.752550 3.287349 2.914753 1.958671 3.606952 4.608098 4.965159 3.506399 5.371936 4.625765 0.983883 1.596415 5.858249 0.000000 3.471723 3.599086 3.751312 4.732354 2.544113 3.006115 1.512925 1.847914 0.989714 5.102536 2.701713 3.044983 4.045927 4.032728 3.191783 4.827299 0.000000 3.594047 3.328393 3.985724 4.891824 2.919550 3.620574 1.967457 2.483477 1.604087 5.968735 3.220730 3.697305 4.832705 4.900096 3.774376 5.538500 0.981876 0.000000 3.686065 4.313033 2.874807 4.857928 3.458087 3.484282 2.959083 0.977618 3.509577 3.194464 4.899469 4.952450 4.030062 3.447627 5.043436 4.593480 2.802743 3.391809 0.000000 2.917660 3.599720 1.940219 4.050485 3.021215 3.142157 2.751765 1.523659 3.839500 3.361437 5.308469 5.283191 3.854374 3.398874 5.601548 4.251816 3.021206 3.485689 0.969855 0.000000 4.689048 5.848893 4.117576 5.304684 4.053279 3.337072 3.967974 3.118459 4.484999 0.965193 5.086952 4.672728 2.704130 1.723592 5.095246 3.225441 4.283682 5.194158 2.760835 3.056380 0.000000 4.207137 5.237135 3.517000 5.032532 3.683863 3.191419 3.454367 2.227266 3.997811 1.551598 4.893779 4.643062 3.020723 2.153753 4.941587 3.587766 3.633683 4.484909 1.779047 2.160426 0.985776 0.000000 3.745837 5.036215 4.005930 2.885056 3.792398 3.153663 4.714251 5.847439 6.405166 4.637182 6.960672 6.242031 2.746655 3.245674 7.537018 1.791942 6.119476 6.668692 5.705893 5.115857 4.635430 4.915227 0.000000 4.364751 5.556686 4.825477 3.355983 4.320989 3.707756 5.275150 6.624749 6.901883 5.457088 7.293492 6.516606 3.259496 3.906361 7.909120 2.333422 6.705733 7.227791 6.562322 5.992576 5.409578 5.746726 0.965653 0.000000 2.939375 4.158184 3.349830 1.936644 3.221349 2.819276 4.204849 5.500334 6.048284 4.916195 6.768887 6.141279 2.906950 3.458077 7.419814 2.121900 5.673261 6.109172 5.412358 4.724015 4.835305 4.924699 0.970865 1.536349 0.000000 5.219354 6.033658 5.859476 5.565139 3.783739 3.196667 3.755957 4.938724 3.566494 5.235362 2.755809 1.771095 2.794244 3.274095 3.175155 3.544734 4.172648 4.906776 5.487802 5.651540 4.412284 4.698626 5.124356 5.244218 5.233644 0.000000 5.360121 6.089193 6.190799 5.545928 3.970496 3.487307 4.077119 5.596612 4.039752 6.011168 3.196726 2.277418 3.232360 3.907586 3.762179 3.812168 4.638445 5.244778 6.179574 6.240108 5.226875 5.490206 5.169844 5.131394 5.236691 0.965278 0.000000 4.513644 5.481462 5.074662 4.791722 3.160251 2.404537 3.299298 4.481761 3.587985 4.472977 3.237297 2.315294 1.820226 2.377337 3.691996 2.575855 3.978806 4.761504 4.911691 4.974805 3.710158 4.026633 4.204586 4.407038 4.336916 0.979082 1.543588 0.000000 3.839151 2.902325 4.383202 5.034898 3.732665 4.685063 3.116147 3.888268 3.335800 7.378460 4.765804 5.242020 6.099426 6.289035 5.408767 6.626724 2.751514 1.814446 4.614955 4.434718 6.706103 5.941162 7.398909 7.908136 6.658249 6.344661 6.488845 6.171416 0.000000 4.363691 3.380499 4.659820 5.607499 4.436634 5.367054 3.791708 4.074026 3.938216 7.682337 5.443163 5.982662 6.758965 6.843361 5.982248 7.280363 3.268792 2.354433 4.705063 4.553088 7.064398 6.219781 8.022777 8.596000 7.271817 7.145230 7.356555 6.943673 0.965514 0.000000 3.005878 1.951213 3.617453 4.156425 3.170461 4.177051 2.774151 3.787541 3.588509 7.009222 5.076235 5.388011 5.646696 5.879579 5.779932 6.058411 2.880092 2.133662 4.394240 4.021494 6.409076 5.664687 6.657289 7.173834 5.866004 6.247297 6.360873 5.943848 0.970501 1.535209 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3068,-1.8282,-.3195;-.7856,-2.6241,-.7069;.5394,-1.9808,1.0639;1.4625,-2.1987,-1.0302;-.008,-.4129,-.656;.7411,.2727,-.4527;-.8816,-.0406,-.2537;-1.3194,.2935,1.9785;-2.2981,1.4033,-.1123;2.0746,1.5308,3.0349;-2.2785,2.9173,-.9297;-1.3314,3.0551,-1.1645;1.794,1.2988,-.1781;1.748,1.4884,.7929;-2.5002,3.6383,-.3278;2.6246,.8003,-.3501;-2.1454,.5382,.3437;-2.8254,-.1036,.0441;-.7198,.0194,2.7004;-.2801,-.7629,2.3326;1.3656,1.8102,2.4425;.6257,1.1794,2.605;3.7817,-.503,-.7667;4.203,-.3545,-1.6229;3.108,-1.182,-.9326;.3724,3.2271,-1.6163;.4697,3.0394,-2.5582;.9306,2.5616,-1.1647;-3.5218,-1.6682,-.5552;-4.0233,-2.1287,.1294;-2.6707,-2.1328,-.5968; 0.4201794 0.4146365 0.3053662 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= 394 RedAO= T EigKep= 1.19D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03880934585 -1013.03880935 1 1.009735234799e+03 -4.535980304467e+03 1.445411708544e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8189 158.57 0.0339 0.000 61 62 0.67345 61 65 0.15319 -1012.75147018 2 Singlet-A 7.9361 156.23 0.0274 0.000 58 62 0.20709 58 65 0.10691 59 62 0.56184 59 64 0.13024 60 62 -0.25968 3 Singlet-A 7.9447 156.06 0.0246 0.000 56 62 -0.10149 59 62 0.27119 60 62 0.57310 60 64 0.16040 4 Singlet-A 7.9544 155.87 0.0575 0.000 56 63 0.11059 57 62 0.14254 58 62 0.60510 59 62 -0.17932 5 Singlet-A 8.0324 154.36 0.0895 0.000 56 62 0.17575 57 62 0.58471 57 63 0.24047 58 62 -0.12220 6 Singlet-A 8.0977 153.11 0.1006 0.000 55 62 -0.12110 56 62 0.55728 56 63 -0.22503 57 62 -0.15275 60 62 0.14692 60 64 0.14132 7 Singlet-A 8.1780 151.61 0.0962 0.000 54 63 -0.11358 55 62 0.63448 56 62 0.14624 57 62 -0.15221 8 Singlet-A 8.3644 148.23 0.0506 0.000 54 62 0.66114 55 63 -0.17102 9 Singlet-A 8.5995 144.18 0.0020 0.000 61 63 0.67800 10 Singlet-A 8.6695 143.01 0.0109 0.000 55 62 0.11866 56 62 -0.24448 56 63 -0.27174 58 63 0.14876 59 63 -0.21795 60 62 0.15737 60 63 0.45682 11 Singlet-A 8.6981 142.54 0.0187 0.000 56 62 -0.10440 59 62 -0.11929 59 63 0.12440 59 64 0.15451 60 62 -0.21509 60 63 0.11808 60 64 0.51349 60 65 -0.17565 60 66 0.17378 12 Singlet-A 8.7111 142.33 0.0261 0.000 57 63 0.11074 58 63 0.34002 58 65 0.11259 59 63 0.14896 61 62 -0.17914 61 64 0.32668 61 65 0.34745 13 Singlet-A 8.7246 142.11 0.0108 0.000 56 62 0.13677 57 63 -0.24001 57 64 0.11222 58 62 0.10568 58 63 -0.16427 59 62 -0.17065 59 63 0.30670 59 64 0.28037 59 65 -0.13713 60 63 0.18499 60 64 -0.18902 14 Singlet-A 8.7429 141.81 0.0056 0.000 55 62 -0.13330 56 63 0.10145 57 62 -0.21449 57 63 0.36159 58 63 0.15955 58 64 -0.14382 59 62 -0.10482 59 64 0.24428 61 64 -0.15039 61 65 -0.28185 15 Singlet-A 8.7596 141.54 0.0179 0.000 57 63 -0.14994 58 63 0.31758 59 63 0.38826 59 64 -0.17607 61 64 -0.37586 16 Singlet-A 8.7967 140.94 0.0108 0.000 56 63 0.18742 57 62 -0.11968 57 63 0.24741 58 63 -0.30210 59 63 0.15145 59 64 -0.11829 60 63 0.28290 61 64 -0.16244 61 65 0.33840 17 Singlet-A 8.8031 140.84 0.0110 0.000 59 63 0.22924 59 64 -0.29605 59 65 0.10291 60 63 0.16247 61 64 0.40362 61 65 -0.32715 18 Singlet-A 8.8485 140.12 0.0039 0.000 56 62 0.12721 56 63 0.46583 57 63 -0.16482 58 63 0.15883 58 64 0.12795 58 65 0.13185 59 63 -0.21357 60 63 0.27540 19 Singlet-A 8.8799 139.62 0.0241 0.000 56 63 -0.14800 57 63 0.17431 58 62 -0.13164 58 63 -0.20397 58 64 0.41883 58 65 0.33379 59 64 0.10205 59 65 0.15959 20 Singlet-A 8.9011 139.29 0.0014 0.000 53 62 0.23049 54 62 0.14773 55 63 0.56120 57 63 -0.13058 57 64 -0.12101 59 64 0.10846 PT11303.800S Fri Sep 30 02:49:59 2022 -24.65748 -24.65738 -24.65476 -19.16453 -19.13467 -19.13398 -19.13202 -19.13053 -19.12684 -19.12545 -19.12530 -19.12248 -6.87581 -1.21364 -1.17097 -1.16797 -1.06611 -1.02965 -1.02745 -1.02098 -1.01951 -1.01718 -1.00712 -1.00430 -1.00060 -0.60007 -0.58145 -0.55527 -0.54911 -0.54601 -0.54041 -0.53759 -0.53435 -0.53220 -0.53010 -0.52282 -0.51205 -0.50406 -0.45247 -0.43962 -0.43250 -0.42781 -0.41972 -0.41524 -0.41361 -0.40688 -0.40106 -0.40032 -0.39168 -0.38259 -0.38184 -0.37876 -0.36626 -0.34212 -0.33553 -0.33211 -0.33050 -0.32619 -0.32525 -0.32422 -0.32070 -0.00454 0.01667 0.02305 0.02912 0.05402 0.06174 0.06826 0.07657 0.09126 0.09819 0.10590 0.11821 0.12380 0.12962 0.13126 0.13819 0.14476 0.14568 0.15277 0.15844 0.16243 0.16881 0.17029 0.17550 0.17767 0.18059 0.18953 0.19460 0.20063 0.20234 0.20611 0.21609 0.21873 0.23332 0.23847 0.24083 0.24416 0.24820 0.25410 0.25630 0.26220 0.26719 0.26934 0.27216 0.27921 0.28108 0.28557 0.28919 0.29263 0.29536 0.29968 0.30809 0.31292 0.32013 0.32759 0.33052 0.33467 0.34073 0.34655 0.36286 0.36664 0.37479 0.38908 0.40516 0.41072 0.42438 0.43154 0.44541 0.47835 0.49080 0.49638 0.50311 0.50571 0.51601 0.52907 0.53381 0.53724 0.55098 0.55382 0.56293 0.56856 0.58612 0.59220 0.59492 0.60006 0.61007 0.61845 0.63166 0.64065 0.64923 0.65961 0.68088 0.69636 0.70269 0.71744 0.79387 0.91584 0.93263 0.93627 0.95544 0.96288 0.96969 0.97839 0.99014 0.99721 1.00048 1.00900 1.02967 1.03880 1.04522 1.05460 1.05502 1.07110 1.07547 1.08578 1.09674 1.09770 1.10345 1.10851 1.11547 1.13381 1.13438 1.15746 1.16243 1.19174 1.24134 1.24518 1.25304 1.26015 1.27458 1.28256 1.29653 1.30340 1.30918 1.31127 1.31308 1.32029 1.33203 1.33909 1.35493 1.36001 1.37205 1.37836 1.38571 1.38801 1.39998 1.40560 1.41705 1.42745 1.43441 1.43714 1.44619 1.45483 1.45640 1.47905 1.48521 1.49570 1.50325 1.50787 1.53519 1.57486 1.58387 1.58822 1.60314 1.61838 1.62360 1.63938 1.65119 1.67043 1.67848 1.68538 1.70350 1.72283 1.73868 1.74897 1.76952 1.79099 1.80086 1.82925 1.89109 1.90775 1.95768 1.97221 2.01334 2.02320 2.03066 2.03224 2.03909 2.07300 2.11131 2.17387 2.20144 2.20705 2.25564 2.27249 2.27409 2.28927 2.31099 2.31902 2.34541 2.37929 2.39333 2.41739 2.42825 2.45114 2.46200 2.56115 2.57435 2.57887 2.62001 2.63577 2.67435 2.69278 2.70223 2.71511 2.72328 2.75516 2.76303 2.78616 2.79835 2.83785 2.85101 2.89663 2.97327 3.07624 3.08464 3.08890 3.09022 3.10157 3.10622 3.11838 3.12434 3.13377 3.14287 3.14647 3.15540 3.16769 3.17549 3.18145 3.20254 3.21642 3.26985 3.29382 3.30450 3.31081 3.31322 3.32166 3.33793 3.34104 3.36921 3.46852 3.63818 3.67621 3.69041 3.69985 3.71320 3.71996 3.72493 3.74384 3.76887 3.79406 3.79794 3.81920 3.82887 3.83229 3.83778 3.87887 3.89196 3.89267 3.89574 3.91186 3.92243 3.92832 3.94011 3.94878 3.95619 3.95930 3.96902 4.08277 4.23270 4.24614 4.39718 4.63979 4.65536 4.98837 4.99259 4.99431 5.00228 5.00775 5.02473 5.06355 5.09222 5.12098 5.36728 5.38132 5.38620 5.40116 5.40353 5.42807 5.45856 5.46850 5.57122 5.62628 5.62705 5.65876 5.66577 5.66618 5.67596 5.69670 5.70293 5.79604 6.29627 6.31362 6.39126 6.40085 6.42800 6.44266 6.46624 6.61378 6.67832 14.55318 49.87231 49.87787 49.88230 49.89327 49.89601 49.91930 49.92527 49.96791 49.98097 66.82041 66.83711 66.84787 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 31 B F F F O H 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 1.035782 -0.415218 -0.436071 -0.425364 -0.965012 0.616265 0.599380 0.366834 0.485648 0.320496 -0.748260 0.424712 -0.896959 0.459203 0.321757 0.443869 -0.931026 0.437542 -0.636916 0.286059 -0.745387 0.407780 -0.662662 0.323230 0.332550 -0.705636 0.306250 0.403943 -0.658186 0.321025 0.334372 -0.00000 1.1479 2.6415 -1.3670 3.1881 -71.3901 -95.3411 -83.1311 5.2269 -11.7340 -5.3616 11.8973 -12.0537 0.1564 5.2269 -11.7340 -5.3616 9.1717 -2.5991 -42.5141 -47.4184 -9.1848 11.0679 64.4364 10.5425 9.2972 4.8533 -1759.0424 -1921.5023 -901.8585 121.2724 -262.5890 -77.3809 -9.8972 39.6097 -56.8365 -536.1096 -395.2404 -477.5937 14.6416 -64.8833 30.0440 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF223 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0388093 RMSD=9.574e-09 PG=C01 [X(B1F3H18O9)] 0 -0.1685885001 -1.433828049 1.1533051741 0 0.0777271134 -1.2484442497 2.5251482034 0 0.9832295688 -1.9593860142 0.530171139 0 -1.2463204437 -2.3168644329 0.9615140553 0 -0.540498621 -0.1174931372 0.5666764478 0 -0.7855461007 -0.1290845455 -0.4394398677 0 0.1405664147 0.6441170123 0.7075493331 0 2.2655493358 0.749566205 -0.1638797483 0 0.6664207544 2.5992845582 0.5991282524 0 1.5520036455 -0.715331046 -3.556626346 0 -0.2925958794 3.8652620853 -0.0630118973 0 -0.931876994 3.4031879247 -0.6535949022 0 -1.1490179294 -0.0968659643 -1.8898963966 0 -0.2937461633 -0.1110020795 -2.3891084983 0 0.2321589853 4.4285295408 -0.6451192082 0 -1.5880756137 -0.9681461685 -2.0168788099 0 1.1335585075 1.7726908689 0.8785199721 0 1.2565675218 1.7906463185 1.8524947374 0 2.6881477993 0.0235313225 -0.6639011865 0 2.2863007606 -0.7697590573 -0.2768243127 0 1.2910097638 0.060268355 -3.0448395468 0 1.8492018928 0.0371533368 -2.2326561129 0 -2.2671069109 -2.6000259373 -1.722020985 0 -3.2327344887 -2.5981614933 -1.7287748356 0 -2.0224578651 -2.6390900953 -0.7832989032 0 -2.0970143992 2.5210565394 -1.6541337172 0 -2.9488374348 2.4980836023 -1.2006675209 0 -1.8388574923 1.5825254989 -1.7595619968 0 1.2565068919 1.1913233166 3.5651026983 0 2.1504577466 1.0421556006 3.8979961339 0 0.919557449 0.3072964071 3.3486930101 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1686,-1.4338,1.1533;.0777,-1.2484,2.5251;.9832,-1.9594,.5302;-1.2463,-2.3169,.9615;-.5405,-.1175,.5667;-.7855,-.1291,-.4394;.1406,.6441,.7075;2.2655,.7496,-.1639;.6664,2.5993,.5991;1.552,-.7153,-3.5566;-.2926,3.8653,-.063;-.9319,3.4032,-.6536;-1.149,-.0969,-1.8899;-.2937,-.111,-2.3891;.2322,4.4285,-.6451;-1.5881,-.9681,-2.0169;1.1336,1.7727,.8785;1.2566,1.7906,1.8525;2.6881,.0235,-.6639;2.2863,-.7698,-.2768;1.291,.0603,-3.0448;1.8492,.0372,-2.2327;-2.2671,-2.6,-1.722;-3.2327,-2.5982,-1.7288;-2.0225,-2.6391,-.7833;-2.097,2.5211,-1.6541;-2.9488,2.4981,-1.2007;-1.8389,1.5825,-1.7596;1.2565,1.1913,3.5651;2.1505,1.0422,3.898;.9196,.3073,3.3487; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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 9Agua-BF3 CONF223 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 31 11 19 19 19 16 1 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 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 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 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 747 A 669 A 669 952 747 61 61 1067.8139334917 31 31 31 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) -0.0322728204 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406055 0.000000 1.411096 2.303325 0.000000 1.406429 2.310752 2.298856 0.000000 1.488351 2.344539 2.390742 2.343356 0.000000 2.149379 3.284355 2.723732 2.638440 1.035593 0.000000 2.147587 2.624767 2.742220 3.279537 1.031380 1.664665 0.000000 3.525225 4.001185 3.076438 4.796117 3.026452 3.187027 2.299143 0.000000 4.155761 4.342940 4.570186 5.287573 2.972976 3.260495 2.027550 2.561416 0.000000 5.065583 6.280580 4.309651 5.550596 4.662360 3.940136 4.692915 3.763748 5.388992 0.000000 5.438305 5.743318 5.992172 6.338606 4.039839 4.042215 3.340235 4.032597 1.720710 6.048944 0.000000 5.219600 5.723757 5.816024 5.952012 3.746656 3.541783 3.258116 4.183905 2.184063 5.617780 0.985384 0.000000 3.465514 4.724792 3.724539 3.615025 2.530903 1.495652 2.993127 3.918527 4.093933 3.233575 4.446282 3.718329 0.000000 3.783415 5.057834 3.683664 4.123093 2.966074 2.010821 3.216850 3.498888 4.146943 2.266077 4.606669 3.970989 0.990405 0.000000 6.145093 6.504035 6.538416 7.089959 4.767785 4.674385 4.019935 4.230962 2.254523 6.056250 0.965136 1.551250 4.892476 4.891362 0.000000 3.504550 4.845975 3.752550 3.287349 2.914753 1.958671 3.606952 4.608098 4.965159 3.506399 5.371936 4.625765 0.983883 1.596415 5.858249 0.000000 3.471723 3.599086 3.751312 4.732354 2.544113 3.006115 1.512925 1.847914 0.989714 5.102536 2.701713 3.044983 4.045927 4.032728 3.191783 4.827299 0.000000 3.594047 3.328393 3.985724 4.891824 2.919550 3.620574 1.967457 2.483477 1.604087 5.968735 3.220730 3.697305 4.832705 4.900096 3.774376 5.538500 0.981876 0.000000 3.686065 4.313033 2.874807 4.857928 3.458087 3.484282 2.959083 0.977618 3.509577 3.194464 4.899469 4.952450 4.030062 3.447627 5.043436 4.593480 2.802743 3.391809 0.000000 2.917660 3.599720 1.940219 4.050485 3.021215 3.142157 2.751765 1.523659 3.839500 3.361437 5.308469 5.283191 3.854374 3.398874 5.601548 4.251816 3.021206 3.485689 0.969855 0.000000 4.689048 5.848893 4.117576 5.304684 4.053279 3.337072 3.967974 3.118459 4.484999 0.965193 5.086952 4.672728 2.704130 1.723592 5.095246 3.225441 4.283682 5.194158 2.760835 3.056380 0.000000 4.207137 5.237135 3.517000 5.032532 3.683863 3.191419 3.454367 2.227266 3.997811 1.551598 4.893779 4.643062 3.020723 2.153753 4.941587 3.587766 3.633683 4.484909 1.779047 2.160426 0.985776 0.000000 3.745837 5.036215 4.005930 2.885056 3.792398 3.153663 4.714251 5.847439 6.405166 4.637182 6.960672 6.242031 2.746655 3.245674 7.537018 1.791942 6.119476 6.668692 5.705893 5.115857 4.635430 4.915227 0.000000 4.364751 5.556686 4.825477 3.355983 4.320989 3.707756 5.275150 6.624749 6.901883 5.457088 7.293492 6.516606 3.259496 3.906361 7.909120 2.333422 6.705733 7.227791 6.562322 5.992576 5.409578 5.746726 0.965653 0.000000 2.939375 4.158184 3.349830 1.936644 3.221349 2.819276 4.204849 5.500334 6.048284 4.916195 6.768887 6.141279 2.906950 3.458077 7.419814 2.121900 5.673261 6.109172 5.412358 4.724015 4.835305 4.924699 0.970865 1.536349 0.000000 5.219354 6.033658 5.859476 5.565139 3.783739 3.196667 3.755957 4.938724 3.566494 5.235362 2.755809 1.771095 2.794244 3.274095 3.175155 3.544734 4.172648 4.906776 5.487802 5.651540 4.412284 4.698626 5.124356 5.244218 5.233644 0.000000 5.360121 6.089193 6.190799 5.545928 3.970496 3.487307 4.077119 5.596612 4.039752 6.011168 3.196726 2.277418 3.232360 3.907586 3.762179 3.812168 4.638445 5.244778 6.179574 6.240108 5.226875 5.490206 5.169844 5.131394 5.236691 0.965278 0.000000 4.513644 5.481462 5.074662 4.791722 3.160251 2.404537 3.299298 4.481761 3.587985 4.472977 3.237297 2.315294 1.820226 2.377337 3.691996 2.575855 3.978806 4.761504 4.911691 4.974805 3.710158 4.026633 4.204586 4.407038 4.336916 0.979082 1.543588 0.000000 3.839151 2.902325 4.383202 5.034898 3.732665 4.685063 3.116147 3.888268 3.335800 7.378460 4.765804 5.242020 6.099426 6.289035 5.408767 6.626724 2.751514 1.814446 4.614955 4.434718 6.706103 5.941162 7.398909 7.908136 6.658249 6.344661 6.488845 6.171416 0.000000 4.363691 3.380499 4.659820 5.607499 4.436634 5.367054 3.791708 4.074026 3.938216 7.682337 5.443163 5.982662 6.758965 6.843361 5.982248 7.280363 3.268792 2.354433 4.705063 4.553088 7.064398 6.219781 8.022777 8.596000 7.271817 7.145230 7.356555 6.943673 0.965514 0.000000 3.005878 1.951213 3.617453 4.156425 3.170461 4.177051 2.774151 3.787541 3.588509 7.009222 5.076235 5.388011 5.646696 5.879579 5.779932 6.058411 2.880092 2.133662 4.394240 4.021494 6.409076 5.664687 6.657289 7.173834 5.866004 6.247297 6.360873 5.943848 0.970501 1.535209 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3068,-1.8282,-.3195;-.7856,-2.6241,-.7069;.5394,-1.9808,1.0639;1.4625,-2.1987,-1.0302;-.008,-.4129,-.656;.7411,.2727,-.4527;-.8816,-.0406,-.2537;-1.3194,.2935,1.9785;-2.2981,1.4033,-.1123;2.0746,1.5308,3.0349;-2.2785,2.9173,-.9297;-1.3314,3.0551,-1.1645;1.794,1.2988,-.1781;1.748,1.4884,.7929;-2.5002,3.6383,-.3278;2.6246,.8003,-.3501;-2.1454,.5382,.3437;-2.8254,-.1036,.0441;-.7198,.0194,2.7004;-.2801,-.7629,2.3326;1.3656,1.8102,2.4425;.6257,1.1794,2.605;3.7817,-.503,-.7667;4.203,-.3545,-1.6229;3.108,-1.182,-.9326;.3724,3.2271,-1.6163;.4697,3.0394,-2.5582;.9306,2.5616,-1.1647;-3.5218,-1.6682,-.5552;-4.0233,-2.1287,.1294;-2.6707,-2.1328,-.5968; 0.4201794 0.4146365 0.3053662 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= 669 RedAO= T EigKep= 3.72D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04576136874 -1013.08517308324 -0.039411714497 -1013.08535034945 -0.000177266213 -1013.08550696220 -0.000156612748 -1013.08551750541 -0.000010543217 -1013.08551842662 -0.000000921201 -1013.08551845346 -0.000000026847 -1013.08551846269 -0.000000009230 -1013.08551846269 0.000000000001 -1013.08551846 9 1.009605326014e+03 -4.536296305731e+03 1.445810909476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT5142.100S Fri Sep 30 03:01:14 2022 -24.65549 -24.65542 -24.65272 -19.16230 -19.13439 -19.13373 -19.13163 -19.13007 -19.12677 -19.12521 -19.12510 -19.12230 -6.86530 -1.20971 -1.16777 -1.16480 -1.06374 -1.02860 -1.02628 -1.01988 -1.01846 -1.01607 -1.00605 -1.00318 -0.99952 -0.59651 -0.57917 -0.55333 -0.54787 -0.54410 -0.53879 -0.53613 -0.53332 -0.53109 -0.52896 -0.52106 -0.50924 -0.50137 -0.45180 -0.43919 -0.43124 -0.42678 -0.41934 -0.41486 -0.41321 -0.40632 -0.40073 -0.40007 -0.39154 -0.38237 -0.38115 -0.37849 -0.36594 -0.34198 -0.33551 -0.33235 -0.33070 -0.32637 -0.32550 -0.32450 -0.32094 -0.00514 0.01621 0.02221 0.02835 0.05266 0.06028 0.06622 0.07459 0.08921 0.09660 0.10417 0.11575 0.12119 0.12625 0.13012 0.13609 0.14237 0.14367 0.14969 0.15580 0.15992 0.16743 0.16775 0.17326 0.17577 0.17856 0.18774 0.19241 0.19792 0.19928 0.20059 0.21128 0.21596 0.22519 0.22856 0.23533 0.23851 0.24196 0.24682 0.25100 0.25683 0.25983 0.26221 0.26450 0.26953 0.27301 0.27823 0.28372 0.28683 0.28849 0.29448 0.29778 0.30576 0.31037 0.31369 0.31651 0.32349 0.32843 0.33418 0.35364 0.35553 0.36442 0.37449 0.38506 0.39112 0.40103 0.40926 0.42224 0.44386 0.44794 0.46182 0.46729 0.47647 0.48169 0.49150 0.50017 0.50438 0.50946 0.51867 0.52589 0.52891 0.53943 0.54245 0.54975 0.55840 0.56301 0.57342 0.57987 0.58329 0.58691 0.59342 0.59809 0.61870 0.62334 0.62966 0.63924 0.64431 0.65181 0.65865 0.66168 0.67675 0.68741 0.69891 0.70208 0.71838 0.72192 0.73372 0.74167 0.74847 0.76300 0.76363 0.76841 0.77447 0.79545 0.79674 0.80669 0.81548 0.81791 0.82140 0.82846 0.83737 0.85275 0.85595 0.86182 0.87109 0.88416 0.88792 0.89275 0.90397 0.92038 0.92701 0.93155 0.93777 0.94525 0.95427 0.96002 0.96366 0.96877 0.97574 0.98213 0.98822 0.99892 1.00285 1.01045 1.02057 1.02331 1.02798 1.03661 1.04217 1.04235 1.05266 1.05935 1.06398 1.07329 1.07804 1.08239 1.09341 1.09603 1.10621 1.11535 1.12032 1.13188 1.13598 1.14584 1.15601 1.15980 1.16374 1.16504 1.17312 1.18100 1.18557 1.19503 1.20501 1.20991 1.22469 1.23124 1.23747 1.24128 1.25693 1.26934 1.27400 1.28812 1.29337 1.29908 1.30473 1.31292 1.32341 1.33337 1.33905 1.34220 1.35293 1.35549 1.36762 1.37001 1.37412 1.39324 1.40168 1.40719 1.41365 1.42005 1.42999 1.43347 1.44410 1.45245 1.46653 1.47308 1.49350 1.49620 1.50068 1.51882 1.52806 1.53845 1.54950 1.55502 1.56248 1.57202 1.57458 1.58668 1.59665 1.60624 1.60827 1.61743 1.64039 1.64080 1.65346 1.66645 1.68231 1.69143 1.70055 1.70927 1.72270 1.74156 1.76239 1.77566 1.79889 1.80789 1.81449 1.83497 1.84290 1.85615 1.86744 1.89347 1.91019 1.92425 1.94957 2.00332 2.02649 2.04205 2.05661 2.09002 2.09724 2.12725 2.13973 2.15108 2.18731 2.19672 2.20712 2.22383 2.23808 2.25386 2.25905 2.29696 2.30568 2.33936 2.35254 2.37733 2.44564 2.46419 2.55537 2.57633 2.63009 2.66098 2.69066 2.70715 2.73364 2.74391 2.75351 2.76330 2.77315 2.77577 2.78862 2.79347 2.80823 2.83386 2.85422 2.86027 2.88752 2.92817 2.95295 2.97211 2.97912 3.01412 3.08853 3.12181 3.12980 3.13744 3.15216 3.16865 3.17783 3.18988 3.20620 3.23310 3.26235 3.26943 3.28155 3.28528 3.30366 3.30935 3.32668 3.33121 3.34854 3.36286 3.36530 3.37785 3.39546 3.40253 3.41280 3.42579 3.43215 3.44945 3.45753 3.46360 3.46797 3.47709 3.48718 3.50186 3.50753 3.51542 3.53395 3.54416 3.55473 3.56258 3.57260 3.59964 3.61107 3.61994 3.64677 3.67895 3.70429 3.72953 3.73606 3.75355 3.78386 3.80853 3.84418 3.88513 3.89083 3.94726 3.98745 4.02637 4.03041 4.03287 4.03990 4.05832 4.09449 4.09658 4.11474 4.12715 4.15107 4.15952 4.17439 4.19931 4.21089 4.21582 4.24493 4.25643 4.27180 4.28913 4.29906 4.31011 4.32731 4.33972 4.35377 4.37923 4.42821 4.45202 4.52111 4.62090 4.62325 4.62566 4.64147 4.64714 4.66335 4.67859 4.69200 4.69689 4.71144 4.71843 4.73283 4.73340 4.74092 4.75590 4.76877 4.77663 4.80276 4.81785 4.82829 4.83901 4.85010 4.86753 4.87992 4.89436 4.90666 4.91350 4.93067 4.95622 4.97368 4.98618 5.02415 5.02643 5.03155 5.04757 5.05841 5.07204 5.08127 5.09695 5.10271 5.12149 5.13095 5.14151 5.15886 5.16811 5.17559 5.18126 5.19932 5.22258 5.23810 5.25485 5.27121 5.27462 5.28095 5.28667 5.28746 5.30569 5.31405 5.32373 5.33101 5.33627 5.34327 5.35298 5.37322 5.38789 5.39319 5.40157 5.40849 5.42456 5.42927 5.43455 5.44477 5.45421 5.46317 5.47213 5.49858 5.50384 5.52166 5.53662 5.54122 5.55502 5.57488 5.58357 5.59014 5.59300 5.60116 5.60358 5.60559 5.63860 5.66765 5.69797 5.70251 5.70501 5.71534 5.72581 5.73270 5.75015 5.75658 5.76585 5.79521 5.79912 5.81317 5.84138 5.84832 5.88586 5.92453 5.95415 5.96019 5.99706 6.10470 6.39854 6.44460 6.46716 6.55236 6.55634 6.59307 6.63961 6.64227 6.65091 6.66538 6.68284 6.71886 6.73905 6.74499 6.75797 6.77168 6.85763 6.90607 6.91709 6.93433 6.94735 6.95260 6.96312 6.97157 6.98306 6.98711 6.99943 7.00281 7.01582 7.02992 7.03252 7.05111 7.05514 7.06543 7.09221 7.14639 7.15424 7.16624 7.17809 7.22336 7.35974 7.36384 7.38524 7.44081 7.45649 7.65409 8.04304 8.05003 14.35499 14.35744 14.37956 14.38087 14.38368 14.38563 14.38971 14.39496 14.39788 14.40076 14.40811 14.41626 14.42183 14.42886 14.43274 14.44647 14.44999 14.45296 14.45963 14.46342 14.47322 14.47702 14.49675 14.52613 14.57115 14.58747 14.61456 14.66466 14.67003 14.67036 14.67119 14.67679 14.68953 14.72029 14.74135 14.78988 14.95338 15.02886 15.03820 15.06079 15.06249 15.07448 15.07766 15.07849 15.09817 16.00730 19.32957 19.35163 19.36206 19.36535 19.37860 19.38769 19.39906 19.42069 19.45429 19.48788 19.51253 19.56691 19.57968 19.61555 19.64126 49.99929 50.00259 50.00889 50.01859 50.02037 50.06089 50.08290 50.11584 50.12664 66.98881 67.06662 67.08215 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 31 B F F F O H 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 1.474429 -0.561532 -0.529872 -0.507084 -1.219973 0.747084 0.714192 0.398964 0.526752 0.294020 -0.807173 0.499599 -0.955143 0.493391 0.297550 0.450679 -1.005832 0.455198 -0.731761 0.309624 -0.805888 0.492901 -0.705966 0.292364 0.401341 -0.752528 0.287840 0.457127 -0.709976 0.291801 0.407871 -0.00000 1.0614 2.8495 -1.3263 3.3175 -70.2882 -94.3408 -82.4362 5.0606 -11.0661 -5.1616 12.0669 -11.9857 -0.0811 5.0606 -11.0661 -5.1616 8.2112 -0.0012 -40.9444 -45.8475 -7.8924 10.5398 62.0565 10.8296 9.2822 4.6953 -1732.8222 -1904.6066 -894.6222 119.0039 -250.2581 -76.8624 -9.4292 38.5735 -55.8304 -536.5030 -393.1495 -473.7406 13.5158 -62.0383 29.5137 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF223 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0855185 RMSD=8.715e-09 Dipole=-0.8104722,0.6623969,-0.7796667 Quadrupole=9.2675537,-5.7163679,-3.5511858,4.0215672,8.1647174,5.3007687 PG=C01 [X(B1F3H18O9)] 0 -0.1685885001 -1.433828049 1.1533051741 0 0.0777271134 -1.2484442497 2.5251482034 0 0.9832295688 -1.9593860142 0.530171139 0 -1.2463204437 -2.3168644329 0.9615140553 0 -0.540498621 -0.1174931372 0.5666764478 0 -0.7855461007 -0.1290845455 -0.4394398677 0 0.1405664147 0.6441170123 0.7075493331 0 2.2655493358 0.749566205 -0.1638797483 0 0.6664207544 2.5992845582 0.5991282524 0 1.5520036455 -0.715331046 -3.556626346 0 -0.2925958794 3.8652620853 -0.0630118973 0 -0.931876994 3.4031879247 -0.6535949022 0 -1.1490179294 -0.0968659643 -1.8898963966 0 -0.2937461633 -0.1110020795 -2.3891084983 0 0.2321589853 4.4285295408 -0.6451192082 0 -1.5880756137 -0.9681461685 -2.0168788099 0 1.1335585075 1.7726908689 0.8785199721 0 1.2565675218 1.7906463185 1.8524947374 0 2.6881477993 0.0235313225 -0.6639011865 0 2.2863007606 -0.7697590573 -0.2768243127 0 1.2910097638 0.060268355 -3.0448395468 0 1.8492018928 0.0371533368 -2.2326561129 0 -2.2671069109 -2.6000259373 -1.722020985 0 -3.2327344887 -2.5981614933 -1.7287748356 0 -2.0224578651 -2.6390900953 -0.7832989032 0 -2.0970143992 2.5210565394 -1.6541337172 0 -2.9488374348 2.4980836023 -1.2006675209 0 -1.8388574923 1.5825254989 -1.7595619968 0 1.2565068919 1.1913233166 3.5651026983 0 2.1504577466 1.0421556006 3.8979961339 0 0.919557449 0.3072964071 3.3486930101