Gaussian 16 GINC-CIBELES2-141 LAMSABHI Optimization 9-agua-BF3/ CONF91 gas EM64L-G16RevC.01 13-Mar-2024 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 opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0876,-1.2348,.3244;1.0794,-1.9961,1.4844;1.7593,-1.9401,-.7036;-.2184,-.9678,-.1006;2.6743,-.0844,.8077;-1.0376,2.0983,1.2952;1.3335,-1.3683,-2.3472;-1.4627,2.0146,-.5246;1.0119,2.4044,2.5852;-2.26,1.1689,.9997;.9788,1.1475,1.6509;1.4512,-1.3589,-3.8931;1.5586,1.0586,-2.4164;1.6545,1.1759,-.8923;-2.1867,-.4396,2.3581;-2.2005,-.9097,.9143;-1.9151,-.8862,-2.1792;-.705,-.522,-3.0471;-.1024,1.9838,-1.6221;-1.4144,1.1793,-2.0674;-.2714,-1.2471,3.2063;-.3786,.2649,3.3646;1.7595,.0626,.5498;-1.827,2.0283,.7199;.4391,1.714,2.2464;1.0779,-.8815,-3.15;1.449,1.6924,-1.6952;-2.6745,-.3267,1.5136;-1.6098,-.2353,-2.8155;-1.1139,2.0115,-1.589;-.85,-.5592,3.5493; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124576/Gau-25740.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124576/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF91 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF91 gas 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -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 3 5 6 6 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 2 3 4 23 7 23 24 25 26 24 30 25 24 28 23 25 26 27 23 27 28 31 28 29 26 29 27 30 29 30 31 31 1.3875 1.4161 1.3991 1.4783 1.7915 0.9617 0.9793 1.7981 0.9731 1.2968 1.1201 0.959 1.0022 1.6349 1.7318 0.9833 0.9589 0.9664 1.8248 0.9765 0.9818 1.7944 0.9612 0.9601 1.8217 0.9769 1.5803 1.0124 1.6121 1.0059 0.9621 0.9672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 28 1 1 1 5 5 11 6 6 8 6 6 9 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 15 15 21 1 1 1 1 1 1 3 6 15 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 7 25 31 5 11 14 11 14 14 8 10 10 9 11 11 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.6551 110.6824 110.9009 108.5006 109.3968 107.6463 113.22 163.2364 161.585 109.8205 116.2169 112.8774 110.7375 111.097 95.4111 109.7594 104.2152 112.3452 121.5736 104.6851 107.51 106.7397 108.0104 121.5358 104.0499 105.4684 105.4293 104.455 103.5206 102.8025 104.6337 109.0202 104.7913 110.0207 111.1707 105.0849 105.0062 100.3419 104.3647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 24 24 23 23 26 27 29 3 24 24 23 23 26 27 29 7 8 10 11 14 18 19 20 7 8 10 11 14 18 19 20 26 30 28 25 27 29 30 30 26 30 28 25 27 29 30 30 6 1 1 8 6 2 2 1 6 1 1 8 6 2 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.1925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.1796 170.0545 175.5432 175.6084 170.9718 173.5143 171.9069 175.2497 181.699 175.3514 175.1652 189.3728 171.574 186.6504 173.1053 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 2 4 23 2 2 2 3 3 3 4 4 4 1 1 25 25 24 24 22 1 1 5 5 14 14 1 1 5 5 11 11 6 6 8 8 6 6 10 10 31 31 28 28 7 7 12 12 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 3 3 6 6 6 6 21 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 15 15 15 15 26 26 26 26 27 27 27 27 29 29 29 29 3 3 3 23 23 23 23 23 23 23 23 23 26 26 24 24 25 25 31 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 30 30 30 30 28 28 31 31 29 29 29 29 30 30 30 30 30 30 30 30 7 7 7 5 11 14 5 11 14 5 11 14 12 18 8 10 9 11 15 6 9 6 9 6 9 13 19 13 19 13 19 15 16 15 16 19 20 19 20 10 16 21 22 17 20 17 20 8 20 8 20 8 19 8 19 159.0194 38.0227 -79.1522 61.1951 -65.4622 -174.2383 -59.8807 173.462 64.6859 -177.5924 55.7502 -53.0258 -175.73 -40.1277 -79.6074 40.9054 166.7566 45.012 105.1003 -67.122 161.9285 166.5812 35.6317 50.9472 -80.0023 -39.8182 68.5522 84.0841 -167.5456 -160.2383 -51.8679 16.7829 -89.0155 132.0855 26.2871 5.7194 121.5011 -109.4868 6.2949 -59.3166 48.512 -55.8447 52.2153 -22.7048 89.144 102.1212 -146.03 137.0083 19.8084 28.741 -88.4589 -9.2804 106.8781 -119.1877 -3.0292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1110.8286641467 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= 1.77D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 32 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00203 0.00282 0.00374 0.00462 0.00589 0.00611 0.00755 0.01009 0.01054 0.01226 0.01518 0.01649 0.01799 0.01922 0.02295 0.02685 0.02774 0.02903 0.03059 0.03184 0.03462 0.03631 0.04087 0.04452 0.04560 0.04753 0.04869 0.05079 0.05132 0.05390 0.05618 0.05984 0.06445 0.06665 0.06943 0.06998 0.07368 0.07511 0.07746 0.08048 0.08276 0.08433 0.08732 0.08914 0.09217 0.10042 0.10577 0.11087 0.11450 0.11653 0.11902 0.12447 0.12958 0.13722 0.14699 0.15424 0.16802 0.17363 0.19597 0.20059 0.24995 0.28205 0.31355 0.37883 0.41227 0.42074 0.44451 0.44876 0.46997 0.48115 0.49348 0.49662 0.50665 0.51315 0.51661 0.52658 0.54218 0.54630 0.55154 0.55329 0.55501 0.55577 0.55921 0.56870 1.05061 1.32332 -1.94789292e-07 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 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 2.64261 2.69559 2.67749 2.78475 3.31703 1.82027 1.85010 3.45170 1.84996 2.57786 2.06082 1.81821 1.88572 3.18851 3.31987 1.86336 1.81884 1.83832 3.45029 1.85158 1.85293 3.52953 1.83033 1.81930 3.46579 1.85038 2.96517 1.92553 3.08959 1.89782 1.82930 1.83346 1.91543 1.93027 1.94852 1.88458 1.91816 1.86529 1.93825 2.86347 2.68089 1.92049 1.97214 1.87051 1.97830 1.99907 1.71407 1.92681 1.81643 1.90430 2.14784 1.88322 1.87197 1.86543 1.94740 2.12721 1.81360 1.83962 1.88844 1.80983 1.72659 1.77918 1.85532 2.03379 1.85699 1.90934 1.91090 1.82216 1.80490 1.78087 1.81199 2.89743 3.11910 2.89942 3.02369 3.06629 3.14239 3.05445 2.99471 3.00807 3.13383 3.12970 3.01075 3.35189 2.89023 3.27864 2.98817 2.60611 0.50079 -1.52786 1.14349 -1.08718 -2.95584 -0.98616 3.06636 1.19769 -3.02691 1.02560 -0.84306 -3.14037 -0.67312 -1.31724 0.72400 2.95700 0.76474 1.85399 -1.14908 2.76958 2.93718 0.57265 0.79756 -1.56696 -0.63905 1.25372 1.48131 -2.90910 -2.66674 -0.77396 0.45491 -1.34731 2.44495 0.64273 0.16361 2.14294 -1.81628 0.16305 -1.09661 0.69064 -0.98953 0.88798 -0.63312 1.52475 1.67536 -2.44996 2.24666 0.24153 0.34191 -1.66322 0.13758 2.13282 -1.89181 0.10343 -0.00001 -0.00001 0.00005 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00010 0.00008 -0.00013 -0.00015 0.00001 -0.00001 0.00013 -0.00001 -0.00028 0.00017 -0.00001 0.00003 -0.00016 -0.00015 0.00001 -0.00002 -0.00003 -0.00007 -0.00000 0.00004 -0.00068 -0.00002 -0.00002 -0.00014 -0.00000 -0.00013 0.00006 0.00029 -0.00004 -0.00002 -0.00001 0.00005 -0.00001 -0.00003 -0.00011 0.00008 0.00002 0.00004 -0.00013 0.00089 -0.00007 -0.00001 -0.00008 0.00014 -0.00018 0.00022 0.00017 0.00008 0.00005 0.00000 -0.00048 -0.00006 -0.00001 -0.00011 0.00009 0.00005 0.00001 -0.00001 -0.00022 0.00013 -0.00007 0.00003 0.00006 -0.00008 -0.00005 -0.00021 -0.00001 -0.00016 0.00006 0.00002 0.00013 -0.00003 0.00009 0.00033 0.00004 -0.00018 0.00000 -0.00041 -0.00022 0.00000 -0.00009 -0.00008 -0.00020 0.00043 -0.00009 0.00009 -0.00013 -0.00007 -0.00008 0.00017 0.00005 -0.00016 0.00007 -0.00005 -0.00025 0.00015 0.00003 -0.00018 0.00020 0.00027 -0.00111 -0.00093 0.00063 0.00120 0.00002 -0.00051 -0.00018 -0.00045 -0.00012 -0.00046 -0.00013 0.00022 0.00030 -0.00001 0.00006 0.00017 0.00024 -0.00068 -0.00062 -0.00043 -0.00036 0.00037 0.00021 0.00017 0.00001 0.00048 0.00053 -0.00044 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1.83959 1.88876 1.80951 1.72683 1.77916 1.85534 2.03396 1.85677 1.90915 1.91064 1.82218 1.80479 1.78092 1.81200 2.89794 3.11901 2.89948 3.02394 3.06625 3.14222 3.05446 2.99461 3.00760 3.13378 3.12964 3.01070 3.35168 2.89026 3.27839 2.98823 2.60555 0.50026 -1.52827 1.14388 -1.08710 -2.95571 -0.98597 3.06624 1.19763 -3.02659 1.02562 -0.84300 -3.14058 -0.67312 -1.31865 0.72293 2.95799 0.76615 1.85401 -1.14937 2.76949 2.93671 0.57239 0.79701 -1.56731 -0.63912 1.25377 1.48110 -2.90920 -2.66670 -0.77382 0.45434 -1.34789 2.44471 0.64248 0.16409 2.14317 -1.81608 0.16300 -1.09628 0.69113 -0.98977 0.88773 -0.63288 1.52499 1.67548 -2.44984 2.24677 0.24196 0.34182 -1.66299 0.13735 2.13227 -1.89195 0.10297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000013 0.001034 0.000338 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.636305e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 6 6 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 2 3 4 23 7 23 24 25 26 24 30 25 24 28 23 25 26 27 23 27 28 31 28 29 26 29 27 30 29 30 31 31 1.3984 1.4264 1.4169 1.4736 1.7553 0.9632 0.979 1.8266 0.979 1.3641 1.0905 0.9622 0.9979 1.6873 1.7568 0.986 0.9625 0.9728 1.8258 0.9798 0.9805 1.8677 0.9686 0.9627 1.834 0.9792 1.5691 1.0189 1.6349 1.0043 0.968 0.9702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 28 1 1 1 5 5 11 6 6 8 6 6 9 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 15 15 21 1 1 1 1 1 1 3 6 15 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 7 25 31 5 11 14 11 14 14 8 10 10 9 11 11 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.7459 110.5966 111.6421 107.9786 109.9027 106.8731 111.0536 164.0648 153.6037 110.0358 112.995 107.1721 113.3481 114.5381 98.2087 110.3983 104.0737 109.1083 123.0621 107.9007 107.256 106.8815 111.5778 121.8803 103.9116 105.4026 108.1998 103.6958 98.9264 101.9392 106.3021 116.5274 106.3979 109.397 109.4865 104.4023 103.4129 102.0361 103.8193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 24 24 23 23 26 27 29 3 24 24 23 23 26 27 7 8 10 11 14 18 19 20 7 8 10 11 14 18 19 26 30 28 25 27 29 30 30 26 30 28 25 27 29 30 6 1 1 8 6 2 2 1 6 1 1 8 6 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 166.0103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.7115 166.1243 173.2449 175.6854 180.0458 175.007 171.5844 172.3496 179.5552 179.3185 172.5033 192.0492 165.5979 187.8524 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 2 4 23 2 2 2 3 3 3 4 4 4 1 1 25 25 24 24 22 1 1 5 5 14 14 1 1 5 5 11 11 6 6 8 8 6 6 10 10 31 31 28 28 7 7 12 12 13 13 14 14 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 3 3 6 6 6 6 21 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 15 15 15 15 26 26 26 26 27 27 27 27 29 29 29 3 3 3 23 23 23 23 23 23 23 23 23 26 26 24 24 25 25 31 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 30 30 30 30 28 28 31 31 29 29 29 29 30 30 30 30 30 30 30 7 7 7 5 11 14 5 11 14 5 11 14 12 18 8 10 9 11 15 6 9 6 9 6 9 13 19 13 19 13 19 15 16 15 16 19 20 19 20 10 16 21 22 17 20 17 20 8 20 8 20 8 19 8 149.3191 28.693 -87.5401 65.5173 -62.2908 -169.3573 -56.5025 175.6893 68.6229 -173.4292 58.7627 -48.3038 -179.93 -38.5668 -75.4724 41.4824 169.4235 43.8167 106.2259 -65.8373 158.6855 168.2878 32.8106 45.6969 -89.7802 -36.6148 71.833 84.8729 -166.6792 -152.7927 -44.3448 26.0644 -77.1953 140.0853 36.8257 9.3742 122.7816 -104.0652 9.3422 -62.831 39.5708 -56.6957 50.8775 -36.2752 87.3616 95.9909 -140.3723 128.7241 13.8389 19.5899 -95.2953 7.8827 122.2015 -108.3926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0351677337 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 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5.593541 5.993869 0.000000 3.438815 4.781076 3.666114 3.242101 3.352476 3.993426 3.072578 3.133425 4.594970 4.563904 3.513927 3.613266 0.972797 0.979813 5.739937 4.737153 4.426979 3.322553 1.569100 2.913881 5.807466 5.543357 2.790590 4.126882 4.173419 2.879193 0.000000 3.868291 3.872315 4.976912 2.811625 5.372373 2.973451 5.274172 3.303831 4.772534 1.687286 3.994093 6.437236 5.553459 5.014407 0.980529 0.968570 3.628707 4.493888 4.488836 3.863241 3.074140 3.043233 4.513962 2.666763 3.850148 5.552385 5.364181 0.000000 4.383426 5.420846 4.498591 3.168709 5.799484 4.787912 3.303806 3.204453 6.686759 4.038809 5.486934 3.431984 3.337088 4.112180 4.999650 3.567117 0.962732 0.979179 2.927562 1.634940 6.143842 6.262193 4.958873 4.210246 5.867226 2.795683 3.732366 4.150116 0.000000 4.387297 5.484470 5.034088 3.358368 5.068391 2.939928 4.315696 1.090538 4.833365 2.930458 4.060302 4.791721 2.945277 3.025742 4.727109 3.776586 3.203303 2.983440 1.018947 1.004283 5.800039 5.293360 4.184973 2.454509 4.218215 3.951687 2.580496 4.064592 2.625243 0.000000 3.673949 2.915961 5.000418 3.628625 4.490090 3.476810 6.093186 4.871238 3.610620 3.384490 3.148384 7.572949 6.422374 5.326498 1.867745 2.918771 5.952291 6.325546 5.746102 5.830355 0.968025 0.970223 3.994729 3.948299 2.924739 6.697858 6.064728 2.780429 6.311440 5.722547 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1291,-1.664,-.0978;-1.284,-2.2396,-.6368;.9903,-2.5152,-.3367;.1352,-.4126,-.7075;-.3491,-2.2497,1.8206;-1.5664,1.9435,1.0258;2.4674,-1.5822,-.5053;.2371,2.4941,.5847;-2.6109,.3976,2.6687;-1.3633,2.2777,-.483;-1.5537,-.276,1.7256;4.0094,-1.3576,-.5674;2.5798,-.1819,1.3315;1.1494,-.3854,1.8579;-2.4755,.9095,-1.7006;-.9763,.7174,-1.7898;1.952,1.4931,-2.3135;2.734,.6521,-1.2664;1.5332,1.5841,1.2612;1.7278,2.1982,-.202;-2.9898,-1.1603,-.8546;-3.3286,-.078,.1656;-.27,-1.4143,1.3476;-1.116,2.5811,.435;-2.2457,.4244,1.7789;3.1723,-.9095,-.4103;1.9199,.216,1.9252;-1.6516,1.4034,-1.897;2.4773,1.5652,-1.5099;1.3184,2.4016,.6922;-3.4924,-.3391,-.7543; 0.5506997 0.4447207 0.3529413 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= 407 406 407 407 407 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= 1.70D-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= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 1.19913959e+00 -6.78038127e-01 1.17563365e+00 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.003173850 0.001011305 0.001914260 -0.001130618 -0.002903967 0.007944175 0.003292047 -0.002335792 -0.006848110 -0.010085442 0.004027136 -0.002833062 0.001445665 -0.001027221 0.000361732 0.000632559 -0.000047835 0.000970669 0.001883333 -0.002994350 0.004066930 0.000555197 -0.000253098 -0.001240114 0.002090427 0.002146659 0.001345394 -0.000112033 0.000451216 0.000070588 0.003219446 -0.002611709 -0.002344084 0.001626389 -0.001623861 -0.002629171 0.000776370 -0.002806338 -0.002797542 0.001137391 -0.002752654 0.003163535 0.000250419 -0.000906883 0.002044868 0.003098500 -0.003059062 -0.002950770 -0.001015504 -0.003044841 0.002025493 0.002242530 -0.001372890 -0.000483897 -0.001341801 0.000107946 0.000091955 0.000271241 0.001041002 0.000723412 0.003811685 -0.003807400 -0.001773578 0.002462363 0.003324781 -0.000480846 -0.000295658 0.004618085 -0.000766808 -0.001625142 0.001351101 0.001880541 -0.004986134 -0.000236405 0.001461998 -0.002494548 0.005109727 0.000207659 -0.000381303 0.002613791 -0.000444600 -0.003035771 0.001643890 0.000214800 -0.001164744 0.002243780 -0.001672138 -0.000511735 0.001657099 -0.002158315 -0.003788980 0.000436788 0.000935026 0.010085442 0.002626454 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99265194585 -1012.99265276050 -0.000000814658 -1012.99265274038 0.000000020123 -1012.99265278311 -0.000000042726 -1012.99265278338 -0.000000000276 -1012.99265278343 -0.000000000047 -1012.99265278 6 1.009877469545e+03 -4.640583084397e+03 1.498196696558e+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) PT29804.300S Wed Mar 13 17:59:15 2024 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.816581 -0.346155 -0.351734 -0.390440 0.294597 0.368032 0.296931 0.537812 0.298916 0.416525 0.389389 0.317417 0.308145 0.351261 0.378760 0.260468 0.256350 0.367684 0.434046 0.447462 0.281882 0.323428 -0.832815 -0.698216 -0.727918 -0.685099 -0.616432 -0.620341 -0.577164 -0.709427 -0.589944 -0.00000 -24.65824 -24.65726 -24.64894 -19.18290 -19.17258 -19.16242 -19.15854 -19.15110 -19.14741 -19.14418 -19.12275 -19.12069 -6.87027 -1.21178 -1.16938 -1.16578 -1.09069 -1.06192 -1.05431 -1.04577 -1.04225 -1.03241 -1.02788 -1.01675 -1.00447 -0.59514 -0.59206 -0.58690 -0.58483 -0.57889 -0.57066 -0.55916 -0.55206 -0.54219 -0.53244 -0.52715 -0.51473 -0.50634 -0.46500 -0.46417 -0.44498 -0.43874 -0.43472 -0.43026 -0.42632 -0.41630 -0.41294 -0.40818 -0.40517 -0.39728 -0.38391 -0.37934 -0.37769 -0.36694 -0.35743 -0.35309 -0.34558 -0.34513 -0.34389 -0.32303 -0.31081 -0.03115 -0.01127 0.00586 0.02278 0.03214 0.05438 0.06081 0.07200 0.07325 0.08646 0.09721 0.10363 0.11293 0.12245 0.12773 0.12802 0.12962 0.13331 0.14461 0.15349 0.15893 0.16097 0.16299 0.16999 0.17926 0.18070 0.19012 0.19314 0.20093 0.20548 0.20640 0.21051 0.21547 0.22138 0.22691 0.23078 0.23449 0.23604 0.24288 0.24419 0.24531 0.25458 0.25686 0.25914 0.26891 0.27119 0.27925 0.28248 0.28523 0.29164 0.30133 0.30480 0.30718 0.31484 0.32538 0.33092 0.33469 0.35334 0.35753 0.36951 0.37631 0.39501 0.41055 0.41633 0.42513 0.44765 0.45127 0.46249 0.47043 0.47963 0.49057 0.50056 0.50190 0.50493 0.52601 0.52823 0.53814 0.54333 0.55160 0.55463 0.55974 0.57031 0.57785 0.58466 0.59138 0.60679 0.61515 0.62005 0.62616 0.63344 0.64082 0.65097 0.65808 0.68240 0.69272 0.75812 0.92382 0.93234 0.94124 0.94647 0.95617 0.96221 0.96281 0.97035 0.98334 0.98943 0.99552 1.00300 1.00859 1.01435 1.02737 1.02812 1.04101 1.04425 1.05596 1.06297 1.06855 1.07740 1.08297 1.09165 1.11081 1.11658 1.12796 1.15217 1.17284 1.20990 1.23573 1.24789 1.25943 1.26808 1.28583 1.28953 1.29822 1.30448 1.31459 1.32395 1.32726 1.35394 1.36249 1.37082 1.38283 1.38544 1.39159 1.39479 1.40040 1.41054 1.41622 1.43642 1.44057 1.45459 1.46659 1.47630 1.48239 1.49519 1.50125 1.52594 1.52662 1.54358 1.55504 1.56587 1.57335 1.60185 1.60946 1.62648 1.63131 1.63545 1.65722 1.67140 1.67871 1.68642 1.70691 1.72300 1.72932 1.73547 1.75117 1.76953 1.78880 1.80863 1.82579 1.83485 1.84423 1.92197 1.99544 2.00742 2.01390 2.02348 2.08217 2.08865 2.12728 2.15058 2.17182 2.18204 2.20358 2.22415 2.24894 2.26019 2.27641 2.29351 2.30848 2.32923 2.34245 2.35186 2.41327 2.42436 2.44291 2.45415 2.48383 2.50641 2.54199 2.59656 2.63175 2.64641 2.65744 2.68694 2.69377 2.69997 2.72054 2.74241 2.74762 2.77859 2.80195 2.82617 2.84366 2.95751 3.04196 3.06302 3.06547 3.09021 3.09730 3.10697 3.11107 3.11773 3.12231 3.13427 3.13630 3.14320 3.15312 3.15904 3.18309 3.20933 3.26245 3.26926 3.27833 3.28610 3.29461 3.32173 3.32896 3.33786 3.35204 3.36572 3.48887 3.53743 3.65132 3.66619 3.67668 3.68367 3.70948 3.72357 3.73155 3.78101 3.80010 3.80642 3.81409 3.83054 3.84228 3.84437 3.86516 3.87109 3.88472 3.89162 3.89530 3.90800 3.91556 3.92239 3.93263 3.94276 3.95453 3.96972 4.08373 4.22386 4.23975 4.35874 4.64668 4.67187 4.96167 4.96815 4.97798 4.99245 5.01654 5.03174 5.04437 5.13158 5.18105 5.30019 5.35008 5.37412 5.39883 5.40040 5.43644 5.45344 5.46386 5.54508 5.62066 5.63324 5.63392 5.65379 5.65675 5.66743 5.68686 5.71540 5.84463 6.33827 6.34532 6.39298 6.41860 6.45232 6.48628 6.57600 6.65712 6.68020 14.54898 49.86870 49.87388 49.88739 49.90009 49.91042 49.91830 49.93147 49.95321 49.96562 66.82629 66.84205 66.85793 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.788568 -0.358035 -0.337172 -0.375969 0.296365 0.370540 0.299084 0.538611 0.302502 0.391812 0.370223 0.318213 0.320991 0.351616 0.362182 0.252858 0.265388 0.373949 0.449734 0.450011 0.290143 0.323676 -0.785884 -0.700514 -0.716653 -0.690612 -0.632457 -0.612891 -0.608450 -0.692735 -0.605094 -0.00000 1.21974329e+00 -7.99838136e-01 1.11949807e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1003 -2.0330 2.8455 4.6735 -79.4948 -91.7495 -75.6507 -5.7912 -16.7711 -4.3904 2.8036 -9.4512 6.6477 -5.7912 -16.7711 -4.3904 84.7498 -30.9157 11.4460 8.2877 -36.6301 18.4690 -16.2131 -15.0008 12.3928 -0.4472 -1860.3846 -1460.7608 -709.9009 -174.6010 -137.2674 -1.4348 -51.1410 -142.9924 1.0430 -542.5764 -427.9340 -339.5582 38.3549 -18.8255 5.9598 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9926528 9.694E-9 1.691E-5 -0.2933565,-2.5013387,2.7946953,4.3425273,4.3607262,13.3712094 C01 [X(B1F3H18O9)] 1.5275606 0.2863138 -0.9825343 0.000036421 -0.000059308 0.000012150 -0.000006271 0.000007750 -0.000012408 0.000019148 0.000004194 0.000017348 -0.000041717 0.000026909 -0.000024902 0.000002354 0.000007520 -0.000005364 0.000003519 0.000017020 -0.000025774 -0.000028725 0.000000582 0.000001804 0.000005769 0.000003254 0.000013342 0.000005196 0.000003459 0.000007469 0.000005404 0.000041038 0.000002473 0.000002687 -0.000003272 -0.000009803 0.000020393 -0.000005538 0.000002415 -0.000003257 -0.000000536 -0.000008370 0.000017247 -0.000010935 0.000002509 0.000015670 0.000019152 0.000002434 -0.000007383 -0.000013180 0.000001653 0.000000744 -0.000009155 -0.000002620 -0.000004415 0.000004436 0.000023952 0.000018884 -0.000000951 -0.000005616 0.000016402 0.000032510 0.000027447 0.000007409 -0.000002844 0.000003424 0.000005079 0.000017276 0.000000980 0.000021827 0.000010448 0.000010418 -0.000004271 -0.000038229 0.000013400 -0.000010041 -0.000007810 0.000008320 -0.000004982 0.000011069 -0.000020786 -0.000029259 0.000002313 0.000020018 -0.000010092 -0.000020248 -0.000006874 -0.000014685 -0.000018241 -0.000015917 -0.000024644 -0.000008239 -0.000036940 -0.000014410 -0.000010443 0.000003817 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1546,-1.1237,.3818;1.0362,-1.8671,1.5604;1.8257,-1.8977,-.6108;-.1246,-.7809,-.1218;2.7918,-.0421,.8527;-1.0495,2.1259,1.3427;1.2765,-1.4697,-2.2221;-1.4343,2.0871,-.5549;.9821,2.4024,2.7482;-2.2379,1.192,.962;1.0555,1.212,1.7292;1.3341,-1.4242,-3.7798;1.4408,.8308,-2.3886;1.6866,1.1473,-.904;-2.1978,-.5833,2.1613;-1.8551,-.828,.7069;-2.2674,-.822,-2.3396;-.8313,-.6022,-2.891;-.0978,1.9631,-1.6339;-1.4664,1.2461,-2.045;-.2001,-1.2707,3.0563;-.4043,.2192,3.3123;1.8785,.14,.6067;-1.8281,2.0771,.7511;.4502,1.7322,2.3082;.9585,-.9843,-3.0105;1.415,1.563,-1.7487;-2.5506,-.4394,1.2578;-1.7117,-.1838,-2.7986;-1.1104,2.071,-1.5961;-.8325,-.6428,3.4344; Gaussian 16 GINC-CIBELES2-141 LAMSABHI Optimization 9-agua-BF3/ CONF91 gas 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1546,-1.1237,.3818;1.0362,-1.8671,1.5604;1.8257,-1.8977,-.6108;-.1246,-.7809,-.1218;2.7918,-.0421,.8527;-1.0495,2.1259,1.3427;1.2765,-1.4697,-2.2221;-1.4343,2.0871,-.5549;.9821,2.4024,2.7482;-2.2379,1.192,.962;1.0555,1.212,1.7291;1.3341,-1.4242,-3.7798;1.4408,.8308,-2.3886;1.6866,1.1473,-.904;-2.1978,-.5833,2.1613;-1.8551,-.828,.7069;-2.2674,-.822,-2.3396;-.8313,-.6022,-2.891;-.0978,1.9631,-1.6339;-1.4664,1.2461,-2.045;-.2001,-1.2707,3.0563;-.4043,.2192,3.3123;1.8785,.14,.6067;-1.8281,2.0771,.7511;.4502,1.7322,2.3082;.9585,-.9843,-3.0105;1.415,1.563,-1.7487;-2.5506,-.4394,1.2578;-1.7117,-.1838,-2.7986;-1.1104,2.071,-1.5961;-.8325,-.6428,3.4344; Optimization 9-agua-BF3/ CONF91 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF91/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 3 5 6 6 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 2 3 4 23 7 23 24 25 26 24 30 25 24 28 23 25 26 27 23 27 28 31 28 29 26 29 27 30 29 30 31 31 1.3984 1.4264 1.4169 1.4736 1.7553 0.9632 0.979 1.8266 0.979 1.3641 1.0905 0.9622 0.9979 1.6873 1.7568 0.986 0.9625 0.9728 1.8258 0.9798 0.9805 1.8677 0.9686 0.9627 1.834 0.9792 1.5691 1.0189 1.6349 1.0043 0.968 0.9702 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 28 1 1 1 5 5 11 6 6 8 6 6 9 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 15 15 21 1 1 1 1 1 1 3 6 15 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 7 25 31 5 11 14 11 14 14 8 10 10 9 11 11 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.7459 110.5966 111.6421 107.9786 109.9027 106.8731 111.0536 164.0648 153.6037 110.0358 112.995 107.1721 113.3481 114.5381 98.2087 110.3983 104.0737 109.1083 123.0621 107.9007 107.256 106.8815 111.5778 121.8803 103.9116 105.4026 108.1998 103.6958 98.9264 101.9392 106.3021 116.5274 106.3979 109.397 109.4865 104.4023 103.4129 102.0361 103.8193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 24 24 23 23 26 27 29 3 24 24 23 23 26 27 29 7 8 10 11 14 18 19 20 7 8 10 11 14 18 19 20 26 30 28 25 27 29 30 30 26 30 28 25 27 29 30 30 6 1 1 8 6 2 2 1 6 1 1 8 6 2 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 166.0103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7115 166.1243 173.2449 175.6854 180.0458 175.007 171.5844 172.3496 179.5552 179.3185 172.5033 192.0492 165.5979 187.8524 171.2094 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 2 4 23 2 2 2 3 3 3 4 4 4 1 1 25 25 24 24 22 1 1 5 5 14 14 1 1 5 5 11 11 6 6 8 8 6 6 10 10 31 31 28 28 7 7 12 12 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 3 3 6 6 6 6 21 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 15 15 15 15 26 26 26 26 27 27 27 27 29 29 29 29 3 3 3 23 23 23 23 23 23 23 23 23 26 26 24 24 25 25 31 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 30 30 30 30 28 28 31 31 29 29 29 29 30 30 30 30 30 30 30 30 7 7 7 5 11 14 5 11 14 5 11 14 12 18 8 10 9 11 15 6 9 6 9 6 9 13 19 13 19 13 19 15 16 15 16 19 20 19 20 10 16 21 22 17 20 17 20 8 20 8 20 8 19 8 19 149.3191 28.693 -87.5401 65.5173 -62.2908 -169.3573 -56.5025 175.6893 68.6229 -173.4292 58.7627 -48.3038 -179.93 -38.5668 -75.4724 41.4824 169.4235 43.8167 106.2259 -65.8373 158.6855 168.2878 32.8106 45.6969 -89.7802 -36.6148 71.833 84.8729 -166.6792 -152.7927 -44.3448 26.0644 -77.1953 140.0853 36.8257 9.3742 122.7816 -104.0652 9.3422 -62.831 39.5708 -56.6957 50.8775 -36.2752 87.3616 95.9909 -140.3723 128.7241 13.8389 19.5899 -95.2953 7.8827 122.2015 -108.3926 5.9262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00107 0.00148 0.00165 0.00223 0.00284 0.00313 0.00350 0.00443 0.00524 0.00572 0.00636 0.00694 0.00820 0.00907 0.00992 0.01026 0.01064 0.01119 0.01142 0.01272 0.01341 0.01411 0.01561 0.01607 0.01628 0.01712 0.01825 0.01956 0.02050 0.02162 0.02390 0.02497 0.02591 0.02780 0.02817 0.02956 0.03281 0.03349 0.03571 0.03744 0.03996 0.04169 0.04365 0.04511 0.04687 0.05413 0.06130 0.06330 0.06406 0.06734 0.07175 0.07246 0.07999 0.08307 0.08622 0.09233 0.10270 0.11824 0.13885 0.15994 0.19368 0.24298 0.26505 0.26794 0.27645 0.31207 0.34421 0.38471 0.40416 0.40739 0.43843 0.45039 0.46418 0.47429 0.47876 0.48914 0.48974 0.49905 0.51079 0.51547 0.53359 0.53787 0.53955 0.53965 0.74610 1.13411 Angle between quadratic step and forces= 74.18 degrees. 1 2 3 0.00102997 0.00000178 0.00000000 0.00000145 0.00000027 0.00000027 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 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 2.64261 2.69559 2.67749 2.78475 3.31703 1.82027 1.85010 3.45170 1.84996 2.57786 2.06082 1.81821 1.88572 3.18851 3.31987 1.86336 1.81884 1.83832 3.45029 1.85158 1.85293 3.52953 1.83033 1.81930 3.46579 1.85038 2.96517 1.92553 3.08959 1.89782 1.82930 1.83346 1.91543 1.93027 1.94852 1.88458 1.91816 1.86529 1.93825 2.86347 2.68089 1.92049 1.97214 1.87051 1.97830 1.99907 1.71407 1.92681 1.81643 1.90430 2.14784 1.88322 1.87197 1.86543 1.94740 2.12721 1.81360 1.83962 1.88844 1.80983 1.72659 1.77918 1.85532 2.03379 1.85699 1.90934 1.91090 1.82216 1.80490 1.78087 1.81199 2.89743 3.11910 2.89942 3.02369 3.06629 3.14239 3.05445 2.99471 3.00807 3.13383 3.12970 3.01075 3.35189 2.89023 3.27864 2.98817 2.60611 0.50079 -1.52786 1.14349 -1.08718 -2.95584 -0.98616 3.06636 1.19769 -3.02691 1.02560 -0.84306 -3.14037 -0.67312 -1.31724 0.72400 2.95700 0.76474 1.85399 -1.14908 2.76958 2.93718 0.57265 0.79756 -1.56696 -0.63905 1.25372 1.48131 -2.90910 -2.66674 -0.77396 0.45491 -1.34731 2.44495 0.64273 0.16361 2.14294 -1.81628 0.16305 -1.09661 0.69064 -0.98953 0.88798 -0.63312 1.52475 1.67536 -2.44996 2.24666 0.24153 0.34191 -1.66322 0.13758 2.13282 -1.89181 0.10343 -0.00001 -0.00001 0.00005 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 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 -0.00012 -0.00015 0.00030 0.00015 0.00156 -0.00001 -0.00004 0.00060 -0.00005 -0.00005 0.00004 0.00002 -0.00010 0.00059 -0.00018 0.00004 0.00002 0.00004 -0.00001 0.00003 0.00007 -0.00138 -0.00002 -0.00000 0.00115 -0.00008 -0.00119 0.00026 0.00159 -0.00026 0.00000 0.00006 0.00018 -0.00009 0.00011 0.00002 -0.00006 -0.00018 -0.00151 -0.00040 0.00151 0.00019 -0.00001 -0.00076 0.00064 -0.00002 -0.00015 0.00013 0.00016 -0.00011 0.00023 -0.00011 -0.00003 -0.00022 -0.00089 0.00162 0.00004 -0.00030 0.00115 -0.00070 0.00062 0.00007 0.00001 0.00082 -0.00037 -0.00059 -0.00031 0.00007 -0.00009 -0.00036 -0.00002 0.00130 -0.00034 0.00007 -0.00010 0.00026 0.00059 -0.00001 -0.00023 -0.00163 -0.00003 0.00042 0.00007 -0.00012 -0.00041 -0.00058 -0.00016 -0.00196 -0.00197 -0.00173 0.00177 0.00077 0.00136 0.00150 0.00050 0.00109 0.00161 0.00061 0.00121 -0.00139 0.00032 -0.00507 -0.00505 0.00534 0.00530 -0.00043 -0.00078 -0.00098 -0.00160 -0.00180 -0.00174 -0.00193 0.00007 0.00008 -0.00032 -0.00030 0.00032 0.00034 0.00007 -0.00007 0.00026 0.00012 0.00075 0.00026 0.00065 0.00015 -0.00013 0.00036 -0.00002 -0.00018 -0.00027 0.00061 0.00026 0.00114 0.00019 0.00064 -0.00017 0.00028 0.00072 -0.00010 0.00057 -0.00024 -0.00012 -0.00015 0.00030 0.00015 0.00156 -0.00001 -0.00004 0.00060 -0.00005 -0.00005 0.00004 0.00002 -0.00010 0.00059 -0.00018 0.00004 0.00002 0.00004 -0.00001 0.00003 0.00007 -0.00138 -0.00002 -0.00000 0.00115 -0.00008 -0.00119 0.00026 0.00159 -0.00026 0.00000 0.00006 0.00018 -0.00009 0.00011 0.00002 -0.00006 -0.00018 -0.00151 -0.00041 0.00151 0.00019 -0.00001 -0.00076 0.00064 -0.00002 -0.00015 0.00013 0.00016 -0.00011 0.00023 -0.00011 -0.00003 -0.00022 -0.00089 0.00163 0.00004 -0.00030 0.00115 -0.00070 0.00062 0.00007 0.00001 0.00082 -0.00037 -0.00059 -0.00031 0.00007 -0.00009 -0.00036 -0.00002 0.00130 -0.00034 0.00007 -0.00010 0.00026 0.00059 -0.00001 -0.00023 -0.00163 -0.00003 0.00042 0.00007 -0.00012 -0.00041 -0.00058 -0.00016 -0.00196 -0.00197 -0.00173 0.00177 0.00077 0.00136 0.00150 0.00050 0.00109 0.00161 0.00061 0.00121 -0.00139 0.00032 -0.00507 -0.00505 0.00534 0.00530 -0.00043 -0.00078 -0.00098 -0.00160 -0.00180 -0.00174 -0.00193 0.00007 0.00008 -0.00032 -0.00030 0.00032 0.00034 0.00007 -0.00007 0.00026 0.00011 0.00075 0.00026 0.00065 0.00015 -0.00013 0.00036 -0.00002 -0.00018 -0.00027 0.00061 0.00026 0.00114 0.00019 0.00064 -0.00017 0.00028 0.00072 -0.00010 0.00057 -0.00024 2.64249 2.69544 2.67778 2.78489 3.31859 1.82026 1.85006 3.45230 1.84991 2.57780 2.06086 1.81823 1.88562 3.18910 3.31969 1.86340 1.81886 1.83836 3.45028 1.85161 1.85301 3.52814 1.83032 1.81930 3.46694 1.85030 2.96397 1.92579 3.09118 1.89756 1.82931 1.83351 1.91561 1.93019 1.94863 1.88460 1.91810 1.86511 1.93674 2.86307 2.68240 1.92068 1.97213 1.86974 1.97893 1.99905 1.71391 1.92694 1.81659 1.90419 2.14807 1.88311 1.87194 1.86521 1.94651 2.12884 1.81364 1.83932 1.88959 1.80913 1.72721 1.77924 1.85533 2.03460 1.85662 1.90875 1.91059 1.82224 1.80481 1.78050 1.81197 2.89873 3.11876 2.89948 3.02359 3.06655 3.14298 3.05443 2.99448 3.00644 3.13380 3.13011 3.01082 3.35177 2.88981 3.27806 2.98801 2.60415 0.49882 -1.52960 1.14526 -1.08641 -2.95448 -0.98465 3.06685 1.19879 -3.02530 1.02621 -0.84185 3.14143 -0.67280 -1.32231 0.71895 2.96234 0.77004 1.85357 -1.14986 2.76861 2.93558 0.57086 0.79583 -1.56889 -0.63898 1.25380 1.48099 -2.90941 -2.66641 -0.77362 0.45498 -1.34738 2.44521 0.64284 0.16436 2.14320 -1.81563 0.16321 -1.09674 0.69100 -0.98955 0.88780 -0.63339 1.52536 1.67561 -2.44882 2.24685 0.24218 0.34174 -1.66294 0.13830 2.13272 -1.89124 0.10319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000013 0.003170 0.001030 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.889278e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1119.5521450141 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) -0.0358795032 0.000000 1.398406 0.000000 1.426447 2.310443 0.000000 1.416864 2.314534 2.299982 0.000000 2.017932 2.629273 2.553180 3.162421 0.000000 4.042505 4.510200 5.317247 3.383835 4.438033 0.000000 2.629598 3.810844 1.755297 2.616934 3.713301 5.571934 0.000000 4.229566 5.119898 5.148751 3.182539 4.937056 1.936588 4.772686 0.000000 4.250042 4.431898 5.521365 4.426676 3.583711 2.485883 6.307388 4.104754 0.000000 4.148312 4.520655 5.341648 3.087621 5.180044 1.558651 5.438182 1.935942 3.876128 0.000000 2.698258 3.083698 3.967230 2.964864 2.314195 2.327188 4.780405 3.490224 1.568727 3.381637 0.000000 4.176330 5.366803 3.241689 3.990302 5.049300 6.672747 1.559478 5.513042 7.575068 6.487590 6.113570 0.000000 3.402585 4.799675 3.279323 3.191655 3.618492 4.669253 2.312395 3.634148 5.391400 4.988994 4.153289 2.651785 0.000000 2.663438 3.947452 3.062301 2.758669 2.392114 3.673099 2.958751 3.277941 3.925556 4.345746 2.708485 3.873917 1.537756 0.000000 3.833666 3.531019 5.059685 3.090273 5.186613 3.054279 5.663025 3.884802 4.401213 2.142849 3.740793 6.962628 5.995070 5.242061 0.000000 3.041598 3.188709 4.053235 1.919280 4.715111 3.127141 4.335586 3.204248 4.759424 2.071767 3.698368 5.536904 4.816337 4.363519 1.514103 0.000000 4.382579 5.216871 4.571548 3.084092 6.032776 4.871647 3.604476 3.513180 6.844115 3.867501 5.633228 3.925301 4.060215 4.644700 4.507708 3.074256 0.000000 3.863566 4.990233 3.733253 2.863518 5.239849 5.041334 2.375406 3.613006 6.642077 4.477014 5.310110 2.480844 2.732866 3.653609 5.233876 3.747571 1.553986 0.000000 3.893617 5.114649 4.433168 3.133180 4.307440 3.129241 3.744187 1.722095 4.534533 3.451497 3.633774 4.257889 2.054079 2.093437 5.029629 4.044447 3.600299 2.949485 0.000000 4.286596 5.380841 4.772671 3.099636 5.309228 3.524760 3.863968 1.711299 5.505133 3.104797 4.539243 4.240673 2.956745 3.354497 4.644800 3.467840 2.237379 2.129720 1.598716 0.000000 3.001639 2.030293 4.236133 3.216569 3.913655 3.898111 5.484650 5.083212 3.870921 3.821530 3.082461 7.007880 6.062724 5.009041 2.294416 2.907697 5.795746 6.017993 5.697897 5.827599 0.000000 3.580671 3.081691 4.984457 3.587716 4.041337 2.816237 6.025477 4.416439 2.646958 3.135693 2.371229 7.484701 6.023183 4.796867 2.277183 3.160621 6.041429 6.272012 5.253517 5.557199 1.525477 0.000000 1.473626 2.376370 2.374341 2.321880 0.963246 3.613704 3.309887 4.014321 3.241575 4.263522 1.756798 4.688750 3.104934 1.825813 4.422193 3.858305 5.176304 4.486377 3.499947 4.409372 3.508754 3.540826 0.000000 4.390699 4.941238 5.568167 3.439833 5.083762 0.979030 5.572978 1.364142 3.462892 0.997879 3.165448 6.541285 4.700756 3.994615 3.033649 2.905587 4.260346 4.630109 2.948724 2.939288 4.378603 3.469655 4.184719 0.000000 3.516150 3.722528 4.856837 3.542758 3.278639 1.826562 5.608734 3.445909 0.962158 3.054490 0.986048 6.914316 4.884024 3.491239 3.520634 3.799073 5.959100 5.841521 3.986645 4.781113 3.162277 2.006837 2.733153 2.780991 0.000000 3.400873 4.656019 2.710178 3.091773 4.378753 5.714597 0.978955 4.603193 6.680821 5.543870 5.224720 0.962487 1.978429 3.084064 6.072122 4.664779 3.298947 1.834016 3.420312 3.433272 6.183143 6.579034 3.898033 5.593541 5.993869 0.000000 3.438815 4.781076 3.666114 3.242101 3.352476 3.993426 3.072578 3.133425 4.594970 4.563904 3.513927 3.613266 0.972797 0.979813 5.739937 4.737153 4.426979 3.322553 1.569100 2.913881 5.807466 5.543357 2.790590 4.126882 4.173419 2.879193 0.000000 3.868291 3.872315 4.976912 2.811625 5.372373 2.973451 5.274172 3.303831 4.772534 1.687286 3.994093 6.437236 5.553459 5.014407 0.980529 0.968570 3.628707 4.493888 4.488836 3.863241 3.074140 3.043233 4.513962 2.666763 3.850148 5.552385 5.364181 0.000000 4.383426 5.420846 4.498591 3.168709 5.799484 4.787912 3.303806 3.204453 6.686759 4.038809 5.486934 3.431984 3.337088 4.112180 4.999650 3.567117 0.962732 0.979179 2.927562 1.634940 6.143842 6.262193 4.958873 4.210246 5.867226 2.795683 3.732366 4.150116 0.000000 4.387297 5.484470 5.034088 3.358368 5.068391 2.939928 4.315696 1.090538 4.833365 2.930458 4.060302 4.791721 2.945277 3.025742 4.727109 3.776586 3.203303 2.983440 1.018947 1.004283 5.800039 5.293360 4.184973 2.454509 4.218215 3.951687 2.580496 4.064592 2.625243 0.000000 3.673949 2.915961 5.000418 3.628625 4.490090 3.476810 6.093186 4.871238 3.610620 3.384490 3.148384 7.572949 6.422374 5.326498 1.867745 2.918771 5.952291 6.325546 5.746102 5.830355 0.968025 0.970223 3.994729 3.948299 2.924739 6.697858 6.064728 2.780429 6.311440 5.722547 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1291,-1.664,-.0978;-1.284,-2.2396,-.6368;.9903,-2.5152,-.3367;.1352,-.4126,-.7075;-.3491,-2.2497,1.8206;-1.5664,1.9435,1.0258;2.4674,-1.5822,-.5053;.2371,2.4941,.5847;-2.6109,.3976,2.6687;-1.3633,2.2777,-.483;-1.5537,-.276,1.7256;4.0094,-1.3576,-.5674;2.5798,-.1819,1.3315;1.1494,-.3854,1.8579;-2.4755,.9095,-1.7006;-.9763,.7174,-1.7898;1.952,1.4931,-2.3135;2.734,.6521,-1.2664;1.5332,1.5841,1.2612;1.7278,2.1982,-.202;-2.9898,-1.1603,-.8546;-3.3286,-.078,.1656;-.27,-1.4143,1.3476;-1.116,2.5811,.435;-2.2457,.4244,1.7789;3.1723,-.9095,-.4103;1.9199,.216,1.9252;-1.6516,1.4034,-1.897;2.4773,1.5652,-1.5099;1.3184,2.4016,.6922;-3.4924,-.3391,-.7543; 0.5506997 0.4447207 0.3529413 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= 1.70D-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= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99265278342 -1012.99265278 1 1.009877468731e+03 -4.640583076882e+03 1.498196689857e+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 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= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.75% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.42D+01 1.03D+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= 3.25D+00 1.82D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.09D-02 1.31D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.06D-04 7.97D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.80D-07 3.53D-05. 69 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.00D-10 8.85D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.64D-13 3.59D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.80D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 542 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.116 -1.350 90.919 -1.428 -1.205 88.808 112.790 -1.944 110.065 -1.350 -1.177 108.692 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9826.600S Wed Mar 13 18:20:23 2024 -24.65824 -24.65726 -24.64894 -19.18290 -19.17258 -19.16242 -19.15854 -19.15110 -19.14741 -19.14418 -19.12275 -19.12069 -6.87027 -1.21178 -1.16938 -1.16578 -1.09069 -1.06192 -1.05431 -1.04577 -1.04225 -1.03241 -1.02788 -1.01675 -1.00447 -0.59514 -0.59206 -0.58690 -0.58483 -0.57889 -0.57066 -0.55916 -0.55206 -0.54220 -0.53244 -0.52715 -0.51473 -0.50634 -0.46500 -0.46417 -0.44498 -0.43874 -0.43472 -0.43026 -0.42632 -0.41630 -0.41294 -0.40818 -0.40517 -0.39728 -0.38391 -0.37934 -0.37769 -0.36694 -0.35743 -0.35309 -0.34558 -0.34513 -0.34389 -0.32303 -0.31081 -0.03115 -0.01127 0.00586 0.02278 0.03214 0.05438 0.06081 0.07200 0.07325 0.08646 0.09721 0.10363 0.11293 0.12245 0.12773 0.12802 0.12962 0.13331 0.14461 0.15349 0.15893 0.16097 0.16299 0.16999 0.17926 0.18070 0.19012 0.19314 0.20093 0.20548 0.20640 0.21051 0.21547 0.22138 0.22691 0.23078 0.23449 0.23604 0.24288 0.24419 0.24531 0.25458 0.25686 0.25914 0.26891 0.27119 0.27925 0.28248 0.28523 0.29164 0.30133 0.30480 0.30718 0.31484 0.32538 0.33092 0.33469 0.35334 0.35753 0.36951 0.37631 0.39501 0.41055 0.41633 0.42513 0.44765 0.45127 0.46249 0.47043 0.47963 0.49057 0.50056 0.50190 0.50493 0.52601 0.52823 0.53814 0.54333 0.55160 0.55463 0.55974 0.57031 0.57785 0.58466 0.59138 0.60679 0.61515 0.62005 0.62616 0.63344 0.64082 0.65097 0.65808 0.68240 0.69272 0.75812 0.92382 0.93234 0.94124 0.94647 0.95617 0.96221 0.96281 0.97035 0.98334 0.98943 0.99552 1.00300 1.00859 1.01435 1.02737 1.02812 1.04101 1.04425 1.05596 1.06297 1.06855 1.07740 1.08297 1.09165 1.11081 1.11658 1.12796 1.15217 1.17284 1.20990 1.23573 1.24789 1.25943 1.26808 1.28583 1.28953 1.29822 1.30448 1.31459 1.32395 1.32726 1.35394 1.36249 1.37082 1.38283 1.38544 1.39159 1.39479 1.40040 1.41054 1.41622 1.43642 1.44057 1.45459 1.46659 1.47630 1.48239 1.49519 1.50125 1.52594 1.52662 1.54358 1.55504 1.56587 1.57335 1.60185 1.60946 1.62648 1.63131 1.63545 1.65722 1.67140 1.67871 1.68642 1.70691 1.72300 1.72932 1.73547 1.75117 1.76953 1.78880 1.80863 1.82579 1.83485 1.84423 1.92197 1.99544 2.00742 2.01390 2.02348 2.08217 2.08865 2.12728 2.15058 2.17182 2.18204 2.20358 2.22415 2.24894 2.26019 2.27641 2.29351 2.30848 2.32923 2.34245 2.35186 2.41327 2.42436 2.44291 2.45415 2.48383 2.50641 2.54199 2.59656 2.63175 2.64641 2.65744 2.68694 2.69377 2.69997 2.72054 2.74241 2.74762 2.77859 2.80195 2.82617 2.84366 2.95751 3.04196 3.06302 3.06547 3.09021 3.09730 3.10697 3.11107 3.11773 3.12231 3.13427 3.13630 3.14320 3.15312 3.15904 3.18309 3.20933 3.26245 3.26926 3.27833 3.28610 3.29461 3.32173 3.32896 3.33786 3.35204 3.36572 3.48886 3.53743 3.65132 3.66619 3.67668 3.68367 3.70948 3.72357 3.73155 3.78101 3.80010 3.80642 3.81409 3.83054 3.84228 3.84437 3.86516 3.87109 3.88472 3.89162 3.89530 3.90800 3.91556 3.92239 3.93263 3.94276 3.95453 3.96971 4.08373 4.22386 4.23975 4.35874 4.64668 4.67187 4.96167 4.96815 4.97798 4.99245 5.01654 5.03174 5.04437 5.13158 5.18105 5.30019 5.35008 5.37412 5.39883 5.40040 5.43644 5.45344 5.46386 5.54508 5.62066 5.63324 5.63392 5.65379 5.65675 5.66743 5.68686 5.71540 5.84463 6.33827 6.34531 6.39298 6.41860 6.45232 6.48628 6.57600 6.65712 6.68020 14.54898 49.86870 49.87388 49.88739 49.90009 49.91042 49.91830 49.93147 49.95321 49.96562 66.82629 66.84205 66.85793 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.788566 -0.358035 -0.337172 -0.375969 0.296365 0.370540 0.299084 0.538611 0.302502 0.391812 0.370223 0.318213 0.320991 0.351616 0.362182 0.252858 0.265388 0.373949 0.449734 0.450011 0.290143 0.323676 -0.785884 -0.700514 -0.716653 -0.690612 -0.632457 -0.612891 -0.608450 -0.692735 -0.605094 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.788566 -0.358035 -0.337172 -0.375969 -0.489519 0.061839 -0.043928 -0.073315 0.040150 0.002149 0.030887 0.745621 0.008725 -0.00000 1.21974387e+00 -7.99837474e-01 1.11949851e+00 9.81163342e+01 -1.35029025e+00 9.09191164e+01 -1.42761311e+00 -1.20533792e+00 8.88080004e+01 -2.7891 -0.0004 0.0004 0.0005 3.6142 4.3104 30.9686 50.8395 58.2988 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 30.9638 50.8388 58.2972 67.5861 70.3224 73.8104 88.4159 95.1265 104.0079 120.4835 123.7504 148.1622 162.3376 166.5406 173.2296 183.4594 202.7407 223.2862 232.4228 236.0282 262.6802 289.0501 292.4482 305.6145 322.0342 333.4318 343.8093 362.5164 387.8401 396.1438 429.2409 437.0627 446.2144 484.2143 491.3739 506.4077 522.1102 528.7899 543.3502 569.3199 576.8602 649.2705 671.1635 697.1167 716.6783 736.7071 745.3135 780.7811 812.1502 860.0366 873.9375 895.3483 932.2838 969.5632 1008.6190 1063.7425 1074.2369 1091.4296 1174.0720 1379.7606 1632.2615 1656.7035 1664.2157 1687.1229 1689.4970 1719.7656 1721.1619 1783.1175 1842.9092 1850.2982 2828.2898 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF91 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 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3.524760 3.863968 1.711299 5.505133 3.104797 4.539243 4.240673 2.956745 3.354497 4.644800 3.467840 2.237379 2.129720 1.598716 0.000000 3.001639 2.030293 4.236133 3.216569 3.913655 3.898111 5.484650 5.083212 3.870921 3.821530 3.082461 7.007880 6.062724 5.009041 2.294416 2.907697 5.795746 6.017993 5.697897 5.827599 0.000000 3.580671 3.081691 4.984457 3.587716 4.041337 2.816237 6.025477 4.416439 2.646958 3.135693 2.371229 7.484701 6.023183 4.796867 2.277183 3.160621 6.041429 6.272012 5.253517 5.557199 1.525477 0.000000 1.473626 2.376370 2.374341 2.321880 0.963246 3.613704 3.309887 4.014321 3.241575 4.263522 1.756798 4.688750 3.104934 1.825813 4.422193 3.858305 5.176304 4.486377 3.499947 4.409372 3.508754 3.540826 0.000000 4.390699 4.941238 5.568167 3.439833 5.083762 0.979030 5.572978 1.364142 3.462892 0.997879 3.165448 6.541285 4.700756 3.994615 3.033649 2.905587 4.260346 4.630109 2.948724 2.939288 4.378603 3.469655 4.184719 0.000000 3.516150 3.722528 4.856837 3.542758 3.278639 1.826562 5.608734 3.445909 0.962158 3.054490 0.986048 6.914316 4.884024 3.491239 3.520634 3.799073 5.959100 5.841521 3.986645 4.781113 3.162277 2.006837 2.733153 2.780991 0.000000 3.400873 4.656019 2.710178 3.091773 4.378753 5.714597 0.978955 4.603193 6.680821 5.543870 5.224720 0.962487 1.978429 3.084064 6.072122 4.664779 3.298947 1.834016 3.420312 3.433272 6.183143 6.579034 3.898033 5.593541 5.993869 0.000000 3.438815 4.781076 3.666114 3.242101 3.352476 3.993426 3.072578 3.133425 4.594970 4.563904 3.513927 3.613266 0.972797 0.979813 5.739937 4.737153 4.426979 3.322553 1.569100 2.913881 5.807466 5.543357 2.790590 4.126882 4.173419 2.879193 0.000000 3.868291 3.872315 4.976912 2.811625 5.372373 2.973451 5.274172 3.303831 4.772534 1.687286 3.994093 6.437236 5.553459 5.014407 0.980529 0.968570 3.628707 4.493888 4.488836 3.863241 3.074140 3.043233 4.513962 2.666763 3.850148 5.552385 5.364181 0.000000 4.383426 5.420846 4.498591 3.168709 5.799484 4.787912 3.303806 3.204453 6.686759 4.038809 5.486934 3.431984 3.337088 4.112180 4.999650 3.567117 0.962732 0.979179 2.927562 1.634940 6.143842 6.262193 4.958873 4.210246 5.867226 2.795683 3.732366 4.150116 0.000000 4.387297 5.484470 5.034088 3.358368 5.068391 2.939928 4.315696 1.090538 4.833365 2.930458 4.060302 4.791721 2.945277 3.025742 4.727109 3.776586 3.203303 2.983440 1.018947 1.004283 5.800039 5.293360 4.184973 2.454509 4.218215 3.951687 2.580496 4.064592 2.625243 0.000000 3.673949 2.915961 5.000418 3.628625 4.490090 3.476810 6.093186 4.871238 3.610620 3.384490 3.148384 7.572949 6.422374 5.326498 1.867745 2.918771 5.952291 6.325546 5.746102 5.830355 0.968025 0.970223 3.994729 3.948299 2.924739 6.697858 6.064728 2.780429 6.311440 5.722547 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1291,-1.664,-.0978;-1.284,-2.2396,-.6368;.9903,-2.5152,-.3367;.1352,-.4126,-.7075;-.3491,-2.2497,1.8206;-1.5664,1.9435,1.0258;2.4674,-1.5822,-.5053;.2371,2.4941,.5847;-2.6109,.3976,2.6687;-1.3633,2.2777,-.483;-1.5537,-.276,1.7256;4.0094,-1.3576,-.5674;2.5798,-.1819,1.3315;1.1494,-.3854,1.8579;-2.4755,.9095,-1.7006;-.9763,.7174,-1.7898;1.952,1.4931,-2.3135;2.734,.6521,-1.2664;1.5332,1.5841,1.2612;1.7278,2.1982,-.202;-2.9898,-1.1603,-.8546;-3.3286,-.078,.1656;-.27,-1.4143,1.3476;-1.116,2.5811,.435;-2.2457,.4244,1.7789;3.1723,-.9095,-.4103;1.9199,.216,1.9252;-1.6516,1.4034,-1.897;2.4773,1.5652,-1.5099;1.3184,2.4016,.6922;-3.4924,-.3391,-.7543; 0.5506997 0.4447207 0.3529413 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= 1.70D-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= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99265278339 -1012.99265278 1 1.009877471978e+03 -4.640583084567e+03 1.498196694294e+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. PT90.700S Wed Mar 13 18:20:35 2024 -24.65824 -24.65726 -24.64894 -19.18290 -19.17258 -19.16242 -19.15854 -19.15110 -19.14741 -19.14418 -19.12275 -19.12069 -6.87027 -1.21178 -1.16938 -1.16578 -1.09069 -1.06192 -1.05431 -1.04577 -1.04225 -1.03241 -1.02788 -1.01675 -1.00447 -0.59514 -0.59206 -0.58690 -0.58483 -0.57889 -0.57066 -0.55916 -0.55206 -0.54219 -0.53244 -0.52715 -0.51473 -0.50634 -0.46500 -0.46417 -0.44498 -0.43874 -0.43472 -0.43026 -0.42632 -0.41630 -0.41294 -0.40818 -0.40517 -0.39728 -0.38391 -0.37934 -0.37769 -0.36694 -0.35743 -0.35309 -0.34558 -0.34513 -0.34389 -0.32303 -0.31081 -0.03115 -0.01127 0.00586 0.02278 0.03214 0.05438 0.06081 0.07200 0.07325 0.08646 0.09721 0.10363 0.11293 0.12245 0.12773 0.12802 0.12962 0.13331 0.14461 0.15349 0.15893 0.16097 0.16299 0.16999 0.17926 0.18070 0.19012 0.19314 0.20093 0.20548 0.20640 0.21051 0.21547 0.22138 0.22691 0.23078 0.23449 0.23604 0.24288 0.24419 0.24531 0.25458 0.25686 0.25914 0.26891 0.27119 0.27925 0.28248 0.28523 0.29164 0.30133 0.30480 0.30718 0.31484 0.32538 0.33092 0.33469 0.35334 0.35753 0.36951 0.37631 0.39501 0.41055 0.41633 0.42513 0.44765 0.45127 0.46249 0.47043 0.47963 0.49057 0.50056 0.50190 0.50493 0.52601 0.52823 0.53814 0.54333 0.55160 0.55463 0.55974 0.57031 0.57785 0.58466 0.59138 0.60679 0.61515 0.62005 0.62616 0.63344 0.64082 0.65097 0.65808 0.68240 0.69272 0.75812 0.92382 0.93234 0.94124 0.94647 0.95617 0.96221 0.96281 0.97035 0.98334 0.98943 0.99552 1.00300 1.00859 1.01435 1.02737 1.02812 1.04101 1.04425 1.05596 1.06297 1.06855 1.07740 1.08297 1.09165 1.11081 1.11658 1.12796 1.15217 1.17284 1.20990 1.23573 1.24789 1.25943 1.26808 1.28583 1.28953 1.29822 1.30448 1.31459 1.32395 1.32726 1.35394 1.36249 1.37082 1.38283 1.38544 1.39159 1.39479 1.40040 1.41054 1.41622 1.43642 1.44057 1.45459 1.46659 1.47630 1.48239 1.49519 1.50125 1.52594 1.52662 1.54358 1.55504 1.56587 1.57335 1.60185 1.60946 1.62648 1.63131 1.63545 1.65722 1.67140 1.67871 1.68642 1.70691 1.72300 1.72932 1.73547 1.75117 1.76953 1.78880 1.80863 1.82579 1.83485 1.84423 1.92197 1.99544 2.00742 2.01390 2.02348 2.08217 2.08865 2.12728 2.15058 2.17182 2.18204 2.20358 2.22415 2.24894 2.26019 2.27641 2.29351 2.30848 2.32923 2.34245 2.35186 2.41327 2.42436 2.44291 2.45415 2.48383 2.50641 2.54199 2.59656 2.63175 2.64641 2.65744 2.68694 2.69377 2.69997 2.72054 2.74241 2.74762 2.77859 2.80195 2.82617 2.84366 2.95751 3.04196 3.06302 3.06547 3.09021 3.09730 3.10697 3.11107 3.11773 3.12231 3.13427 3.13630 3.14320 3.15312 3.15904 3.18309 3.20933 3.26245 3.26926 3.27833 3.28610 3.29461 3.32173 3.32896 3.33786 3.35204 3.36572 3.48886 3.53743 3.65132 3.66619 3.67668 3.68367 3.70948 3.72357 3.73155 3.78101 3.80010 3.80642 3.81409 3.83054 3.84228 3.84437 3.86516 3.87109 3.88472 3.89162 3.89530 3.90800 3.91556 3.92239 3.93263 3.94276 3.95453 3.96971 4.08373 4.22386 4.23975 4.35874 4.64668 4.67187 4.96167 4.96815 4.97798 4.99245 5.01654 5.03174 5.04437 5.13158 5.18105 5.30019 5.35008 5.37412 5.39883 5.40040 5.43644 5.45344 5.46386 5.54508 5.62066 5.63324 5.63391 5.65379 5.65675 5.66743 5.68686 5.71540 5.84463 6.33827 6.34532 6.39298 6.41860 6.45232 6.48628 6.57600 6.65712 6.68020 14.54898 49.86870 49.87388 49.88739 49.90009 49.91042 49.91830 49.93147 49.95321 49.96562 66.82629 66.84205 66.85793 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.788567 -0.358035 -0.337172 -0.375969 0.296365 0.370540 0.299085 0.538611 0.302502 0.391812 0.370223 0.318213 0.320991 0.351616 0.362182 0.252858 0.265388 0.373949 0.449734 0.450011 0.290143 0.323676 -0.785884 -0.700514 -0.716654 -0.690612 -0.632457 -0.612891 -0.608450 -0.692735 -0.605094 -0.00000 3.1003 -2.0330 2.8455 4.6735 -79.4948 -91.7495 -75.6506 -5.7912 -16.7711 -4.3904 2.8036 -9.4512 6.6477 -5.7912 -16.7711 -4.3904 84.7498 -30.9157 11.4460 8.2877 -36.6301 18.4690 -16.2131 -15.0008 12.3928 -0.4472 -1860.3845 -1460.7608 -709.9008 -174.6011 -137.2674 -1.4349 -51.1410 -142.9924 1.0430 -542.5764 -427.9340 -339.5582 38.3549 -18.8255 5.9598 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-141 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF91 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9926528 RMSD=3.419e-09 Dipole=1.5275606,0.2863138,-0.9825346 Quadrupole=-0.2933575,-2.5013391,2.7946966,4.3425289,4.3607265,13.3712092 PG=C01 [X(B1F3H18O9)] 0 1.1545934021 -1.1237267551 0.3818106385 0 1.03624841 -1.8670522183 1.5603699958 0 1.8256764817 -1.8977486517 -0.6108063398 0 -0.1245961291 -0.7809345449 -0.121847846 0 2.7917744568 -0.0420989899 0.8527335924 0 -1.0495363256 2.1259444972 1.3426920952 0 1.2764734352 -1.469681548 -2.2220794537 0 -1.434276438 2.0871245128 -0.5548958357 0 0.982138674 2.4023509452 2.748220291 0 -2.2379204882 1.1920390775 0.9619587554 0 1.0554803142 1.2119636709 1.7291503646 0 1.3341499097 -1.4241819984 -3.7798256772 0 1.44082919 0.8308442358 -2.3886238607 0 1.6865857129 1.1473107955 -0.903987571 0 -2.1977947657 -0.5833115335 2.1612595594 0 -1.8550898563 -0.8280106849 0.7068925905 0 -2.2673940499 -0.8220394224 -2.3395840625 0 -0.8312691304 -0.6022313304 -2.8910376396 0 -0.0978441925 1.9631303712 -1.6338697581 0 -1.4663612564 1.2461490281 -2.0449550702 0 -0.2001204841 -1.2707091818 3.0563167949 0 -0.4042845737 0.2192188797 3.3122710065 0 1.8784635678 0.1400053667 0.6066781601 0 -1.8281007199 2.0771146956 0.7511233147 0 0.4501757118 1.7321876898 2.3081699164 0 0.9585219181 -0.9843085095 -3.0105423037 0 1.4150430277 1.5630409152 -1.7486570697 0 -2.5505534227 -0.4394296611 1.2577681639 0 -1.7117114795 -0.1838116237 -2.7986421021 0 -1.1103615867 2.0709953084 -1.5960932266 0 -0.8324743132 -0.6427993363 3.4343785771 Gaussian 16 13-Mar-2024 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 geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1546,-1.1237,.3818;1.0362,-1.8671,1.5604;1.8257,-1.8977,-.6108;-.1246,-.7809,-.1218;2.7918,-.0421,.8527;-1.0495,2.1259,1.3427;1.2765,-1.4697,-2.2221;-1.4343,2.0871,-.5549;.9821,2.4024,2.7482;-2.2379,1.192,.962;1.0555,1.212,1.7291;1.3341,-1.4242,-3.7798;1.4408,.8308,-2.3886;1.6866,1.1473,-.904;-2.1978,-.5833,2.1613;-1.8551,-.828,.7069;-2.2674,-.822,-2.3396;-.8313,-.6022,-2.891;-.0978,1.9631,-1.6339;-1.4664,1.2461,-2.045;-.2001,-1.2707,3.0563;-.4043,.2192,3.3123;1.8785,.14,.6067;-1.8281,2.0771,.7511;.4502,1.7322,2.3082;.9585,-.9843,-3.0105;1.415,1.563,-1.7487;-2.5506,-.4394,1.2578;-1.7117,-.1838,-2.7986;-1.1104,2.071,-1.5961;-.8325,-.6428,3.4344; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF91 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1119.5521450141 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) -0.0358795032 0.000000 1.398406 0.000000 1.426447 2.310443 0.000000 1.416864 2.314534 2.299982 0.000000 2.017932 2.629273 2.553180 3.162421 0.000000 4.042505 4.510200 5.317247 3.383835 4.438033 0.000000 2.629598 3.810844 1.755297 2.616934 3.713301 5.571934 0.000000 4.229566 5.119898 5.148751 3.182539 4.937056 1.936588 4.772686 0.000000 4.250042 4.431898 5.521365 4.426676 3.583711 2.485883 6.307388 4.104754 0.000000 4.148312 4.520655 5.341648 3.087621 5.180044 1.558651 5.438182 1.935942 3.876128 0.000000 2.698258 3.083698 3.967230 2.964864 2.314195 2.327188 4.780405 3.490224 1.568727 3.381637 0.000000 4.176330 5.366803 3.241689 3.990302 5.049300 6.672747 1.559478 5.513042 7.575068 6.487590 6.113570 0.000000 3.402585 4.799675 3.279323 3.191655 3.618492 4.669253 2.312395 3.634148 5.391400 4.988994 4.153289 2.651785 0.000000 2.663438 3.947452 3.062301 2.758669 2.392114 3.673099 2.958751 3.277941 3.925556 4.345746 2.708485 3.873917 1.537756 0.000000 3.833666 3.531019 5.059685 3.090273 5.186613 3.054279 5.663025 3.884802 4.401213 2.142849 3.740793 6.962628 5.995070 5.242061 0.000000 3.041598 3.188709 4.053235 1.919280 4.715111 3.127141 4.335586 3.204248 4.759424 2.071767 3.698368 5.536904 4.816337 4.363519 1.514103 0.000000 4.382579 5.216871 4.571548 3.084092 6.032776 4.871647 3.604476 3.513180 6.844115 3.867501 5.633228 3.925301 4.060215 4.644700 4.507708 3.074256 0.000000 3.863566 4.990233 3.733253 2.863518 5.239849 5.041334 2.375406 3.613006 6.642077 4.477014 5.310110 2.480844 2.732866 3.653609 5.233876 3.747571 1.553986 0.000000 3.893617 5.114649 4.433168 3.133180 4.307440 3.129241 3.744187 1.722095 4.534533 3.451497 3.633774 4.257889 2.054079 2.093437 5.029629 4.044447 3.600299 2.949485 0.000000 4.286596 5.380841 4.772671 3.099636 5.309228 3.524760 3.863968 1.711299 5.505133 3.104797 4.539243 4.240673 2.956745 3.354497 4.644800 3.467840 2.237379 2.129720 1.598716 0.000000 3.001639 2.030293 4.236133 3.216569 3.913655 3.898111 5.484650 5.083212 3.870921 3.821530 3.082461 7.007880 6.062724 5.009041 2.294416 2.907697 5.795746 6.017993 5.697897 5.827599 0.000000 3.580671 3.081691 4.984457 3.587716 4.041337 2.816237 6.025477 4.416439 2.646958 3.135693 2.371229 7.484701 6.023183 4.796867 2.277183 3.160621 6.041429 6.272012 5.253517 5.557199 1.525477 0.000000 1.473626 2.376370 2.374341 2.321880 0.963246 3.613704 3.309887 4.014321 3.241575 4.263522 1.756798 4.688750 3.104934 1.825813 4.422193 3.858305 5.176304 4.486377 3.499947 4.409372 3.508754 3.540826 0.000000 4.390699 4.941238 5.568167 3.439833 5.083762 0.979030 5.572978 1.364142 3.462892 0.997879 3.165448 6.541285 4.700756 3.994615 3.033649 2.905587 4.260346 4.630109 2.948724 2.939288 4.378603 3.469655 4.184719 0.000000 3.516150 3.722528 4.856837 3.542758 3.278639 1.826562 5.608734 3.445909 0.962158 3.054490 0.986048 6.914316 4.884024 3.491239 3.520634 3.799073 5.959100 5.841521 3.986645 4.781113 3.162277 2.006837 2.733153 2.780991 0.000000 3.400873 4.656019 2.710178 3.091773 4.378753 5.714597 0.978955 4.603193 6.680821 5.543870 5.224720 0.962487 1.978429 3.084064 6.072122 4.664779 3.298947 1.834016 3.420312 3.433272 6.183143 6.579034 3.898033 5.593541 5.993869 0.000000 3.438815 4.781076 3.666114 3.242101 3.352476 3.993426 3.072578 3.133425 4.594970 4.563904 3.513927 3.613266 0.972797 0.979813 5.739937 4.737153 4.426979 3.322553 1.569100 2.913881 5.807466 5.543357 2.790590 4.126882 4.173419 2.879193 0.000000 3.868291 3.872315 4.976912 2.811625 5.372373 2.973451 5.274172 3.303831 4.772534 1.687286 3.994093 6.437236 5.553459 5.014407 0.980529 0.968570 3.628707 4.493888 4.488836 3.863241 3.074140 3.043233 4.513962 2.666763 3.850148 5.552385 5.364181 0.000000 4.383426 5.420846 4.498591 3.168709 5.799484 4.787912 3.303806 3.204453 6.686759 4.038809 5.486934 3.431984 3.337088 4.112180 4.999650 3.567117 0.962732 0.979179 2.927562 1.634940 6.143842 6.262193 4.958873 4.210246 5.867226 2.795683 3.732366 4.150116 0.000000 4.387297 5.484470 5.034088 3.358368 5.068391 2.939928 4.315696 1.090538 4.833365 2.930458 4.060302 4.791721 2.945277 3.025742 4.727109 3.776586 3.203303 2.983440 1.018947 1.004283 5.800039 5.293360 4.184973 2.454509 4.218215 3.951687 2.580496 4.064592 2.625243 0.000000 3.673949 2.915961 5.000418 3.628625 4.490090 3.476810 6.093186 4.871238 3.610620 3.384490 3.148384 7.572949 6.422374 5.326498 1.867745 2.918771 5.952291 6.325546 5.746102 5.830355 0.968025 0.970223 3.994729 3.948299 2.924739 6.697858 6.064728 2.780429 6.311440 5.722547 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1291,-1.664,-.0978;-1.284,-2.2396,-.6368;.9903,-2.5152,-.3367;.1352,-.4126,-.7075;-.3491,-2.2497,1.8206;-1.5664,1.9435,1.0258;2.4674,-1.5822,-.5053;.2371,2.4941,.5847;-2.6109,.3976,2.6687;-1.3633,2.2777,-.483;-1.5537,-.276,1.7256;4.0094,-1.3576,-.5674;2.5798,-.1819,1.3315;1.1494,-.3854,1.8579;-2.4755,.9095,-1.7006;-.9763,.7174,-1.7898;1.952,1.4931,-2.3135;2.734,.6521,-1.2664;1.5332,1.5841,1.2612;1.7278,2.1982,-.202;-2.9898,-1.1603,-.8546;-3.3286,-.078,.1656;-.27,-1.4143,1.3476;-1.116,2.5811,.435;-2.2457,.4244,1.7789;3.1723,-.9095,-.4103;1.9199,.216,1.9252;-1.6516,1.4034,-1.897;2.4773,1.5652,-1.5099;1.3184,2.4016,.6922;-3.4924,-.3391,-.7543; 0.5506997 0.4447207 0.3529413 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= 1.70D-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= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99265278339 -1012.99265278 1 1.009877471978e+03 -4.640583084567e+03 1.498196694294e+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. 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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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.788567 -0.358035 -0.337172 -0.375969 0.296365 0.370540 0.299085 0.538611 0.302502 0.391812 0.370223 0.318213 0.320991 0.351616 0.362182 0.252858 0.265388 0.373949 0.449734 0.450011 0.290143 0.323676 -0.785884 -0.700514 -0.716654 -0.690612 -0.632457 -0.612891 -0.608450 -0.692735 -0.605094 -0.00000 3.1003 -2.0330 2.8455 4.6735 -79.4948 -91.7495 -75.6506 -5.7912 -16.7711 -4.3904 2.8036 -9.4512 6.6477 -5.7912 -16.7711 -4.3904 84.7498 -30.9157 11.4460 8.2877 -36.6301 18.4690 -16.2131 -15.0008 12.3928 -0.4472 -1860.3845 -1460.7608 -709.9008 -174.6011 -137.2674 -1.4349 -51.1410 -142.9924 1.0430 -542.5764 -427.9340 -339.5582 38.3549 -18.8255 5.9598 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-141 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF91 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9926528 RMSD=3.419e-09 Dipole=1.5275606,0.2863138,-0.9825346 Quadrupole=-0.2933575,-2.5013391,2.7946966,4.3425289,4.3607265,13.3712092 PG=C01 [X(B1F3H18O9)] 0 1.1545934021 -1.1237267551 0.3818106385 0 1.03624841 -1.8670522183 1.5603699958 0 1.8256764817 -1.8977486517 -0.6108063398 0 -0.1245961291 -0.7809345449 -0.121847846 0 2.7917744568 -0.0420989899 0.8527335924 0 -1.0495363256 2.1259444972 1.3426920952 0 1.2764734352 -1.469681548 -2.2220794537 0 -1.434276438 2.0871245128 -0.5548958357 0 0.982138674 2.4023509452 2.748220291 0 -2.2379204882 1.1920390775 0.9619587554 0 1.0554803142 1.2119636709 1.7291503646 0 1.3341499097 -1.4241819984 -3.7798256772 0 1.44082919 0.8308442358 -2.3886238607 0 1.6865857129 1.1473107955 -0.903987571 0 -2.1977947657 -0.5833115335 2.1612595594 0 -1.8550898563 -0.8280106849 0.7068925905 0 -2.2673940499 -0.8220394224 -2.3395840625 0 -0.8312691304 -0.6022313304 -2.8910376396 0 -0.0978441925 1.9631303712 -1.6338697581 0 -1.4663612564 1.2461490281 -2.0449550702 0 -0.2001204841 -1.2707091818 3.0563167949 0 -0.4042845737 0.2192188797 3.3122710065 0 1.8784635678 0.1400053667 0.6066781601 0 -1.8281007199 2.0771146956 0.7511233147 0 0.4501757118 1.7321876898 2.3081699164 0 0.9585219181 -0.9843085095 -3.0105423037 0 1.4150430277 1.5630409152 -1.7486570697 0 -2.5505534227 -0.4394296611 1.2577681639 0 -1.7117114795 -0.1838116237 -2.7986421021 0 -1.1103615867 2.0709953084 -1.5960932266 0 -0.8324743132 -0.6427993363 3.4343785771 Gaussian 16 13-Mar-2024 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 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1546,-1.1237,.3818;1.0362,-1.8671,1.5604;1.8257,-1.8977,-.6108;-.1246,-.7809,-.1218;2.7918,-.0421,.8527;-1.0495,2.1259,1.3427;1.2765,-1.4697,-2.2221;-1.4343,2.0871,-.5549;.9821,2.4024,2.7482;-2.2379,1.192,.962;1.0555,1.212,1.7291;1.3341,-1.4242,-3.7798;1.4408,.8308,-2.3886;1.6866,1.1473,-.904;-2.1978,-.5833,2.1613;-1.8551,-.828,.7069;-2.2674,-.822,-2.3396;-.8313,-.6022,-2.891;-.0978,1.9631,-1.6339;-1.4664,1.2461,-2.045;-.2001,-1.2707,3.0563;-.4043,.2192,3.3123;1.8785,.14,.6067;-1.8281,2.0771,.7511;.4502,1.7322,2.3082;.9585,-.9843,-3.0105;1.415,1.563,-1.7487;-2.5506,-.4394,1.2578;-1.7117,-.1838,-2.7986;-1.1104,2.071,-1.5961;-.8325,-.6428,3.4344; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF91 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1119.5521450141 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) -0.0358795032 0.000000 1.398406 0.000000 1.426447 2.310443 0.000000 1.416864 2.314534 2.299982 0.000000 2.017932 2.629273 2.553180 3.162421 0.000000 4.042505 4.510200 5.317247 3.383835 4.438033 0.000000 2.629598 3.810844 1.755297 2.616934 3.713301 5.571934 0.000000 4.229566 5.119898 5.148751 3.182539 4.937056 1.936588 4.772686 0.000000 4.250042 4.431898 5.521365 4.426676 3.583711 2.485883 6.307388 4.104754 0.000000 4.148312 4.520655 5.341648 3.087621 5.180044 1.558651 5.438182 1.935942 3.876128 0.000000 2.698258 3.083698 3.967230 2.964864 2.314195 2.327188 4.780405 3.490224 1.568727 3.381637 0.000000 4.176330 5.366803 3.241689 3.990302 5.049300 6.672747 1.559478 5.513042 7.575068 6.487590 6.113570 0.000000 3.402585 4.799675 3.279323 3.191655 3.618492 4.669253 2.312395 3.634148 5.391400 4.988994 4.153289 2.651785 0.000000 2.663438 3.947452 3.062301 2.758669 2.392114 3.673099 2.958751 3.277941 3.925556 4.345746 2.708485 3.873917 1.537756 0.000000 3.833666 3.531019 5.059685 3.090273 5.186613 3.054279 5.663025 3.884802 4.401213 2.142849 3.740793 6.962628 5.995070 5.242061 0.000000 3.041598 3.188709 4.053235 1.919280 4.715111 3.127141 4.335586 3.204248 4.759424 2.071767 3.698368 5.536904 4.816337 4.363519 1.514103 0.000000 4.382579 5.216871 4.571548 3.084092 6.032776 4.871647 3.604476 3.513180 6.844115 3.867501 5.633228 3.925301 4.060215 4.644700 4.507708 3.074256 0.000000 3.863566 4.990233 3.733253 2.863518 5.239849 5.041334 2.375406 3.613006 6.642077 4.477014 5.310110 2.480844 2.732866 3.653609 5.233876 3.747571 1.553986 0.000000 3.893617 5.114649 4.433168 3.133180 4.307440 3.129241 3.744187 1.722095 4.534533 3.451497 3.633774 4.257889 2.054079 2.093437 5.029629 4.044447 3.600299 2.949485 0.000000 4.286596 5.380841 4.772671 3.099636 5.309228 3.524760 3.863968 1.711299 5.505133 3.104797 4.539243 4.240673 2.956745 3.354497 4.644800 3.467840 2.237379 2.129720 1.598716 0.000000 3.001639 2.030293 4.236133 3.216569 3.913655 3.898111 5.484650 5.083212 3.870921 3.821530 3.082461 7.007880 6.062724 5.009041 2.294416 2.907697 5.795746 6.017993 5.697897 5.827599 0.000000 3.580671 3.081691 4.984457 3.587716 4.041337 2.816237 6.025477 4.416439 2.646958 3.135693 2.371229 7.484701 6.023183 4.796867 2.277183 3.160621 6.041429 6.272012 5.253517 5.557199 1.525477 0.000000 1.473626 2.376370 2.374341 2.321880 0.963246 3.613704 3.309887 4.014321 3.241575 4.263522 1.756798 4.688750 3.104934 1.825813 4.422193 3.858305 5.176304 4.486377 3.499947 4.409372 3.508754 3.540826 0.000000 4.390699 4.941238 5.568167 3.439833 5.083762 0.979030 5.572978 1.364142 3.462892 0.997879 3.165448 6.541285 4.700756 3.994615 3.033649 2.905587 4.260346 4.630109 2.948724 2.939288 4.378603 3.469655 4.184719 0.000000 3.516150 3.722528 4.856837 3.542758 3.278639 1.826562 5.608734 3.445909 0.962158 3.054490 0.986048 6.914316 4.884024 3.491239 3.520634 3.799073 5.959100 5.841521 3.986645 4.781113 3.162277 2.006837 2.733153 2.780991 0.000000 3.400873 4.656019 2.710178 3.091773 4.378753 5.714597 0.978955 4.603193 6.680821 5.543870 5.224720 0.962487 1.978429 3.084064 6.072122 4.664779 3.298947 1.834016 3.420312 3.433272 6.183143 6.579034 3.898033 5.593541 5.993869 0.000000 3.438815 4.781076 3.666114 3.242101 3.352476 3.993426 3.072578 3.133425 4.594970 4.563904 3.513927 3.613266 0.972797 0.979813 5.739937 4.737153 4.426979 3.322553 1.569100 2.913881 5.807466 5.543357 2.790590 4.126882 4.173419 2.879193 0.000000 3.868291 3.872315 4.976912 2.811625 5.372373 2.973451 5.274172 3.303831 4.772534 1.687286 3.994093 6.437236 5.553459 5.014407 0.980529 0.968570 3.628707 4.493888 4.488836 3.863241 3.074140 3.043233 4.513962 2.666763 3.850148 5.552385 5.364181 0.000000 4.383426 5.420846 4.498591 3.168709 5.799484 4.787912 3.303806 3.204453 6.686759 4.038809 5.486934 3.431984 3.337088 4.112180 4.999650 3.567117 0.962732 0.979179 2.927562 1.634940 6.143842 6.262193 4.958873 4.210246 5.867226 2.795683 3.732366 4.150116 0.000000 4.387297 5.484470 5.034088 3.358368 5.068391 2.939928 4.315696 1.090538 4.833365 2.930458 4.060302 4.791721 2.945277 3.025742 4.727109 3.776586 3.203303 2.983440 1.018947 1.004283 5.800039 5.293360 4.184973 2.454509 4.218215 3.951687 2.580496 4.064592 2.625243 0.000000 3.673949 2.915961 5.000418 3.628625 4.490090 3.476810 6.093186 4.871238 3.610620 3.384490 3.148384 7.572949 6.422374 5.326498 1.867745 2.918771 5.952291 6.325546 5.746102 5.830355 0.968025 0.970223 3.994729 3.948299 2.924739 6.697858 6.064728 2.780429 6.311440 5.722547 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1291,-1.664,-.0978;-1.284,-2.2396,-.6368;.9903,-2.5152,-.3367;.1352,-.4126,-.7075;-.3491,-2.2497,1.8206;-1.5664,1.9435,1.0258;2.4674,-1.5822,-.5053;.2371,2.4941,.5847;-2.6109,.3976,2.6687;-1.3633,2.2777,-.483;-1.5537,-.276,1.7256;4.0094,-1.3576,-.5674;2.5798,-.1819,1.3315;1.1494,-.3854,1.8579;-2.4755,.9095,-1.7006;-.9763,.7174,-1.7898;1.952,1.4931,-2.3135;2.734,.6521,-1.2664;1.5332,1.5841,1.2612;1.7278,2.1982,-.202;-2.9898,-1.1603,-.8546;-3.3286,-.078,.1656;-.27,-1.4143,1.3476;-1.116,2.5811,.435;-2.2457,.4244,1.7789;3.1723,-.9095,-.4103;1.9199,.216,1.9252;-1.6516,1.4034,-1.897;2.4773,1.5652,-1.5099;1.3184,2.4016,.6922;-3.4924,-.3391,-.7543; 0.5506997 0.4447207 0.3529413 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= 4.19D-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= 741 736 736 736 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99979965296 -1013.04280041229 -0.043000759334 -1013.04302766112 -0.000227248830 -1013.04337117790 -0.000343516783 -1013.04339195200 -0.000020774101 -1013.04339336016 -0.000001408155 -1013.04339348065 -0.000000120487 -1013.04339349925 -0.000000018605 -1013.04339349934 -0.000000000085 -1013.04339349950 -0.000000000165 -1013.04339350 10 1.009727348040e+03 -4.640910043743e+03 1.498623036693e+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. PT3150S Wed Mar 13 18:38:49 2024 -24.65315 -24.65278 -24.64459 -19.18181 -19.16957 -19.15941 -19.15763 -19.14608 -19.14603 -19.14315 -19.12133 -19.11916 -6.85719 -1.20512 -1.16344 -1.16008 -1.08846 -1.05828 -1.05036 -1.04335 -1.03895 -1.02956 -1.02323 -1.01368 -1.00139 -0.58988 -0.58916 -0.58313 -0.58204 -0.57478 -0.56835 -0.55600 -0.54971 -0.53744 -0.52864 -0.52362 -0.50923 -0.50119 -0.46347 -0.46101 -0.44227 -0.43668 -0.43199 -0.42806 -0.42335 -0.41472 -0.41152 -0.40691 -0.40237 -0.39422 -0.38202 -0.37664 -0.37417 -0.36465 -0.35532 -0.35284 -0.34462 -0.34453 -0.34073 -0.32210 -0.31006 -0.02965 -0.01041 0.00643 0.02284 0.03184 0.05356 0.06066 0.07108 0.07252 0.08642 0.09693 0.10355 0.11205 0.12141 0.12550 0.12758 0.12816 0.13306 0.14363 0.15230 0.15507 0.15970 0.16091 0.16735 0.17440 0.17776 0.18699 0.19055 0.19810 0.20045 0.20499 0.20763 0.21169 0.21859 0.22106 0.22391 0.22927 0.23280 0.23864 0.24200 0.24307 0.24721 0.24762 0.25451 0.26310 0.26827 0.27203 0.27779 0.28053 0.28231 0.29650 0.29746 0.29937 0.30436 0.30850 0.31765 0.32520 0.34325 0.35308 0.35973 0.36519 0.37150 0.39283 0.40184 0.40387 0.41528 0.42096 0.42205 0.43419 0.45327 0.46372 0.46782 0.46889 0.47455 0.48469 0.48950 0.49420 0.50473 0.50903 0.51260 0.52568 0.52852 0.53333 0.53569 0.53783 0.54918 0.55728 0.56388 0.56439 0.56859 0.58387 0.59111 0.59571 0.60483 0.61348 0.62955 0.63123 0.63758 0.64706 0.65633 0.66165 0.67184 0.68087 0.68906 0.69766 0.70920 0.71287 0.72673 0.73500 0.74758 0.74904 0.76738 0.78609 0.79138 0.80140 0.81169 0.82299 0.83353 0.84145 0.84819 0.85192 0.86283 0.88021 0.88743 0.89023 0.90004 0.90290 0.90732 0.91353 0.92042 0.92395 0.93634 0.93806 0.94168 0.94897 0.95619 0.96316 0.96960 0.97494 0.98437 0.98630 0.99790 1.00367 1.01710 1.01884 1.02044 1.03309 1.03706 1.04047 1.04727 1.05043 1.05538 1.06740 1.07577 1.07761 1.09034 1.09528 1.10278 1.10851 1.11381 1.12378 1.12788 1.13750 1.15142 1.15405 1.16487 1.16706 1.17301 1.17813 1.18369 1.20203 1.20838 1.20942 1.22498 1.24713 1.25284 1.25574 1.27206 1.28064 1.29304 1.29751 1.29931 1.30733 1.31328 1.32765 1.32964 1.33895 1.34359 1.35090 1.35852 1.36506 1.37646 1.38066 1.38728 1.40881 1.41321 1.41826 1.42685 1.43956 1.44366 1.45520 1.45751 1.46521 1.46767 1.47050 1.48100 1.50226 1.51140 1.51416 1.52595 1.53802 1.54804 1.55292 1.55951 1.56806 1.57746 1.59388 1.60275 1.60804 1.61148 1.62680 1.63309 1.64677 1.65706 1.66456 1.67090 1.70526 1.71480 1.71741 1.72844 1.74623 1.76635 1.78616 1.79034 1.80480 1.82818 1.87173 1.87411 1.88125 1.90775 1.91915 1.92704 1.93387 1.95280 1.96458 1.98384 1.99536 2.02896 2.03535 2.06402 2.06630 2.09241 2.11939 2.12420 2.14428 2.16079 2.16540 2.16843 2.21194 2.23347 2.23525 2.26182 2.26897 2.29629 2.32863 2.33797 2.37047 2.42705 2.54436 2.57677 2.61121 2.66995 2.68012 2.69803 2.71637 2.72008 2.73633 2.75017 2.75768 2.78203 2.78579 2.81781 2.82763 2.84203 2.84897 2.86369 2.88036 2.91922 2.94556 2.98286 3.00337 3.04045 3.04771 3.07402 3.11749 3.15124 3.15536 3.18028 3.18423 3.20974 3.23186 3.23581 3.25187 3.25430 3.26938 3.28265 3.30828 3.32580 3.33201 3.34556 3.35685 3.36488 3.37305 3.37974 3.39126 3.40438 3.41042 3.41932 3.42750 3.43255 3.44548 3.45187 3.45489 3.46445 3.46996 3.48180 3.48869 3.50871 3.51555 3.51995 3.53032 3.53580 3.53987 3.55833 3.56913 3.60285 3.61665 3.62854 3.64476 3.75866 3.77210 3.82138 3.83429 3.86561 3.90599 3.92453 3.94785 3.96011 4.00172 4.01061 4.01359 4.01620 4.06013 4.07184 4.08603 4.10078 4.10623 4.12648 4.15607 4.16100 4.16606 4.19853 4.20706 4.22199 4.23959 4.24602 4.26960 4.27397 4.30873 4.31934 4.32829 4.34443 4.36531 4.37351 4.38261 4.39070 4.41816 4.54649 4.61373 4.62110 4.63151 4.66084 4.66898 4.68172 4.69020 4.70342 4.71161 4.71355 4.73220 4.74987 4.75989 4.76082 4.77854 4.78653 4.80861 4.81202 4.83710 4.83861 4.85845 4.87126 4.88346 4.89666 4.91941 4.93282 4.95367 4.96484 4.97646 4.99738 5.01847 5.02838 5.03129 5.03695 5.04537 5.06086 5.07353 5.08224 5.08947 5.11595 5.12286 5.13575 5.14234 5.16134 5.18526 5.18803 5.20081 5.20638 5.22917 5.23773 5.25074 5.26022 5.27329 5.27633 5.28985 5.29424 5.29845 5.30586 5.31568 5.33377 5.33564 5.35304 5.36548 5.37396 5.38304 5.39379 5.40121 5.41554 5.41684 5.43783 5.43944 5.44070 5.46439 5.46817 5.48017 5.48708 5.48919 5.52104 5.52509 5.53380 5.54296 5.55862 5.57358 5.58053 5.58402 5.59340 5.59890 5.61166 5.62487 5.63111 5.64704 5.66382 5.67243 5.69650 5.70670 5.73489 5.74807 5.75272 5.76636 5.77687 5.78255 5.80842 5.83310 5.85454 5.88495 5.90777 5.92851 5.95606 6.10609 6.44177 6.49402 6.52003 6.54129 6.58581 6.62620 6.64646 6.64895 6.65165 6.65625 6.67067 6.70488 6.71723 6.74505 6.78095 6.80645 6.85459 6.86282 6.87536 6.92004 6.92717 6.94240 6.98107 6.98467 6.98953 6.99836 7.00267 7.01073 7.01534 7.02994 7.05491 7.05629 7.07719 7.09038 7.09641 7.12029 7.13392 7.14311 7.17533 7.26245 7.35417 7.38361 7.38629 7.44755 7.46125 7.66223 8.04429 8.08725 14.33905 14.34559 14.35688 14.36999 14.37869 14.38364 14.38973 14.39089 14.39617 14.39669 14.40711 14.41409 14.41584 14.42046 14.42608 14.42860 14.44079 14.45188 14.45525 14.45659 14.46628 14.46679 14.47169 14.48932 14.50509 14.52286 14.57871 14.63881 14.64871 14.65871 14.66494 14.66832 14.67703 14.68592 14.69344 14.78001 14.91526 14.97409 15.02452 15.03442 15.03638 15.04041 15.06262 15.10364 15.10653 16.02311 19.34760 19.36462 19.37271 19.38632 19.40024 19.40785 19.43566 19.44935 19.46346 19.49476 19.52410 19.56728 19.60030 19.62932 19.65753 49.98761 50.00964 50.01769 50.02770 50.04140 50.05514 50.06156 50.07210 50.15758 66.99557 67.06316 67.08250 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.037937 -0.411046 -0.435812 -0.296147 0.256129 0.363743 0.331635 0.683945 0.271296 0.430596 0.442025 0.275437 0.293951 0.410012 0.328959 0.273273 0.227167 0.395478 0.525460 0.508694 0.288443 0.294797 -0.995500 -0.785174 -0.698391 -0.642273 -0.687817 -0.632317 -0.616657 -0.862634 -0.575209 -0.00000 3.0643 -1.5952 2.7562 4.4195 -78.2971 -90.1978 -75.1252 -5.4598 -15.9150 -4.2795 2.9096 -8.9911 6.0815 -5.4598 -15.9150 -4.2795 81.6777 -27.3054 11.2211 8.4903 -33.3086 17.1236 -15.8460 -13.4561 11.7471 -0.4622 -1835.5130 -1439.4353 -706.5263 -168.5323 -129.2112 0.1245 -48.9538 -136.1819 0.0984 -538.0122 -423.8848 -335.9597 37.2504 -18.1049 6.1222 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-141 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF91 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0433935 RMSD=2.270e-09 Dipole=1.374355,0.3722525,-0.9979087 Quadrupole=-0.2783776,-2.561806,2.8401836,4.0609255,4.1280254,12.6737795 PG=C01 [X(B1F3H18O9)] 0 1.1545934021 -1.1237267551 0.3818106385 0 1.03624841 -1.8670522183 1.5603699958 0 1.8256764817 -1.8977486517 -0.6108063398 0 -0.1245961291 -0.7809345449 -0.121847846 0 2.7917744568 -0.0420989899 0.8527335924 0 -1.0495363256 2.1259444972 1.3426920952 0 1.2764734352 -1.469681548 -2.2220794537 0 -1.434276438 2.0871245128 -0.5548958357 0 0.982138674 2.4023509452 2.748220291 0 -2.2379204882 1.1920390775 0.9619587554 0 1.0554803142 1.2119636709 1.7291503646 0 1.3341499097 -1.4241819984 -3.7798256772 0 1.44082919 0.8308442358 -2.3886238607 0 1.6865857129 1.1473107955 -0.903987571 0 -2.1977947657 -0.5833115335 2.1612595594 0 -1.8550898563 -0.8280106849 0.7068925905 0 -2.2673940499 -0.8220394224 -2.3395840625 0 -0.8312691304 -0.6022313304 -2.8910376396 0 -0.0978441925 1.9631303712 -1.6338697581 0 -1.4663612564 1.2461490281 -2.0449550702 0 -0.2001204841 -1.2707091818 3.0563167949 0 -0.4042845737 0.2192188797 3.3122710065 0 1.8784635678 0.1400053667 0.6066781601 0 -1.8281007199 2.0771146956 0.7511233147 0 0.4501757118 1.7321876898 2.3081699164 0 0.9585219181 -0.9843085095 -3.0105423037 0 1.4150430277 1.5630409152 -1.7486570697 0 -2.5505534227 -0.4394296611 1.2577681639 0 -1.7117114795 -0.1838116237 -2.7986421021 0 -1.1103615867 2.0709953084 -1.5960932266 0 -0.8324743132 -0.6427993363 3.4343785771