Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF46 gas EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5544,2.1014,.543;.9322,1.5637,1.334;1.279,2.1581,-.2241;.5561,.2855,2.7938;1.758,-1.5505,.6348;.8032,-1.6573,.4588;-1.4279,.688,-.2573;-.26,1.5877,.2139;2.0813,-2.4071,.9222;-2.2311,1.2052,-.3702;1.382,.571,2.3858;1.6854,-.2089,1.8794;-.3828,-.3896,-2.7304;-.8096,.0176,-1.9595;-.7624,-1.27,-2.7739;2.2629,2.1242,-1.2305;2.1278,2.7122,-1.9768;2.3364,1.181,-1.591;2.2424,-.3132,-2.01;1.3296,-.4274,-2.3557;2.2812,-.8405,-1.1995;-1.7321,-.5237,.5667;-.8556,-1.544,.0995;-1.4454,-.2823,1.9093;-3.0428,-.8897,.3885; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071831/Gau-1684.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071831/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF46/o #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 7H2O-BF3/ CONF46 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 3 4 5 5 5 6 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 23 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0284 1.0567 1.0176 1.5145 1.4078 0.9644 0.9768 0.9596 1.8314 1.701 1.5478 0.962 1.4966 0.9781 0.9707 0.9597 1.7533 0.9597 1.0125 1.5546 0.9827 0.9677 1.4239 1.394 1.3724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 5 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 12 12 10 22 22 4 12 12 11 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 22 109.5438 106.1871 109.9422 106.598 99.4276 117.6294 110.6824 117.1556 109.2816 103.5097 104.7853 104.3942 161.476 104.2945 105.5951 112.1068 116.2823 109.1334 107.7015 105.2309 107.1912 105.5807 105.9242 110.3824 109.7865 108.271 110.7483 111.5688 125.3589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 5 1 16 13 1 1 5 1 16 13 2 3 6 8 18 20 2 3 6 8 18 20 11 16 23 7 19 19 11 16 23 7 19 19 19 5 1 4 4 1 19 5 1 4 4 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.4393 169.9712 176.3416 172.2931 168.4931 187.7959 179.8576 177.8666 183.8441 174.8164 180.666 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 2 2 3 3 3 3 8 8 2 2 8 8 9 12 6 9 8 8 8 10 10 10 2 4 14 14 15 15 3 3 17 17 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 13 13 13 13 16 16 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 23 23 12 12 22 22 22 22 22 22 12 12 19 19 19 19 19 19 19 19 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 22 22 11 11 23 24 25 23 24 25 5 5 18 21 18 21 20 21 20 21 6 6 6 130.9075 4.2432 -112.2886 121.0471 -155.8324 -48.1185 -39.8085 67.9054 -169.5818 68.6841 75.5829 -46.1512 133.9061 10.7094 -27.4582 -141.8989 -85.0847 31.9034 155.301 148.0469 -94.9649 28.4326 -43.7208 64.7716 -49.9614 60.4473 -161.857 -51.4482 61.779 -48.6448 -63.2862 -173.71 76.2225 -42.1766 -164.7961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 821.1953814316 25 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= 326 RedAO= T EigKep= 1.51D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00258 0.00296 0.00385 0.00663 0.00865 0.01035 0.01319 0.01903 0.01994 0.02226 0.02304 0.02435 0.02816 0.03369 0.03571 0.03814 0.04353 0.04630 0.04901 0.05087 0.05491 0.05809 0.06200 0.06635 0.07285 0.07411 0.07799 0.08622 0.08889 0.09399 0.09956 0.10624 0.10710 0.11308 0.11713 0.11797 0.12300 0.13074 0.14670 0.14793 0.15540 0.16483 0.17568 0.18478 0.20929 0.26296 0.28553 0.31527 0.35510 0.38343 0.40615 0.42898 0.44670 0.44966 0.46562 0.51164 0.51660 0.52575 0.53672 0.54265 0.55129 0.55143 0.55555 0.55694 0.56129 0.60372 1.57481 4.47718 -2.01754063e-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 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 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 1.95720 1.95356 1.92576 2.84482 2.80173 1.83754 1.85153 1.81931 3.55426 3.25012 2.95675 1.82104 2.82834 1.84741 1.84548 1.81853 3.36938 1.81617 1.89935 3.03945 1.85572 1.83707 2.70528 2.67565 2.60291 1.90079 1.84589 1.93278 1.86308 1.71368 2.11467 1.97052 2.01369 1.90290 1.75782 1.88596 1.81635 2.73791 1.83648 1.85214 2.05340 2.16641 1.88145 1.89897 1.86676 1.93690 1.83798 1.85492 1.91211 1.91915 1.88134 1.94355 1.94994 2.25445 3.07855 2.99822 2.87507 3.02449 2.94521 2.90908 3.30639 3.18475 3.10272 3.19427 3.06178 3.15092 2.35184 0.15058 -1.90856 2.17337 -2.64773 -0.77691 -0.60861 1.26221 -2.83457 1.19313 1.47028 -0.78520 2.41245 0.20662 -0.40575 -2.41793 -1.52772 0.50040 2.64984 2.51695 -1.73811 0.41133 -0.95086 0.90718 -1.04002 0.96181 -3.06760 -1.06577 1.04402 -0.90930 -1.31603 3.01384 1.38328 -0.66544 -2.81010 0.00001 0.00003 0.00003 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00004 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00007 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00004 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00014 0.00013 0.00000 0.00047 -0.00042 0.00002 0.00001 0.00001 0.00093 -0.00011 -0.00002 -0.00000 0.00006 -0.00005 0.00003 0.00002 0.00024 0.00001 0.00005 -0.00012 -0.00000 0.00003 -0.00012 0.00000 0.00008 0.00011 0.00006 0.00007 -0.00003 -0.00013 0.00047 0.00011 -0.00010 -0.00000 -0.00020 0.00011 0.00003 -0.00074 -0.00007 0.00008 -0.00029 -0.00006 -0.00013 -0.00008 -0.00030 0.00005 0.00000 0.00003 -0.00004 -0.00003 0.00005 -0.00000 -0.00001 0.00012 0.00006 -0.00002 0.00005 0.00000 0.00016 -0.00006 -0.00002 0.00015 -0.00046 0.00007 -0.00013 0.00004 -0.00035 -0.00036 -0.00018 -0.00019 0.00054 0.00054 0.00070 0.00070 -0.00048 -0.00018 -0.00064 -0.00034 0.00041 -0.00022 0.00020 0.00012 0.00026 0.00032 0.00026 0.00020 0.00026 0.00020 -0.00041 -0.00057 -0.00042 -0.00050 -0.00026 -0.00033 0.00018 0.00029 0.00048 0.00059 0.00052 0.00052 0.00050 0.00002 0.00010 0.00003 -0.00001 -0.00029 -0.00002 -0.00003 -0.00001 0.00016 0.00054 0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00010 -0.00000 -0.00002 0.00006 -0.00001 0.00001 0.00001 0.00002 -0.00006 0.00002 0.00006 0.00001 0.00006 0.00012 -0.00010 0.00018 -0.00041 -0.00012 0.00005 -0.00003 0.00001 -0.00006 0.00014 -0.00002 -0.00021 0.00003 -0.00029 -0.00001 0.00003 0.00022 0.00002 -0.00004 0.00006 0.00000 -0.00006 0.00011 -0.00007 -0.00008 -0.00024 0.00042 0.00011 0.00037 -0.00012 0.00001 -0.00009 0.00031 0.00021 0.00011 -0.00009 0.00010 -0.00021 0.00007 -0.00012 0.00016 -0.00003 0.00000 -0.00002 0.00000 0.00013 0.00031 -0.00010 0.00008 0.00023 0.00031 0.00007 -0.00005 -0.00027 -0.00033 -0.00038 -0.00008 -0.00015 -0.00019 0.00020 0.00025 -0.00042 -0.00015 -0.00051 -0.00024 0.00006 -0.00004 0.00031 0.00020 -0.00021 -0.00023 -0.00017 -0.00013 0.00023 0.00003 0.00046 -0.00071 0.00000 -0.00002 -0.00000 0.00109 0.00043 0.00001 0.00001 0.00008 -0.00004 0.00002 -0.00000 0.00014 0.00001 0.00004 -0.00006 -0.00001 0.00004 -0.00011 0.00002 0.00002 0.00013 0.00012 0.00008 0.00003 -0.00001 0.00037 0.00029 -0.00051 -0.00012 -0.00014 0.00008 0.00005 -0.00081 0.00006 0.00006 -0.00049 -0.00003 -0.00042 -0.00009 -0.00028 0.00027 0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00011 -0.00008 0.00004 -0.00018 0.00041 0.00016 0.00037 0.00003 -0.00006 -0.00011 0.00046 -0.00025 0.00018 -0.00023 0.00014 -0.00056 -0.00028 -0.00030 -0.00002 0.00051 0.00054 0.00067 0.00070 -0.00035 0.00013 -0.00074 -0.00027 0.00065 0.00009 0.00027 0.00007 -0.00001 -0.00001 -0.00012 0.00012 0.00011 0.00001 -0.00021 -0.00032 -0.00084 -0.00064 -0.00077 -0.00057 0.00024 0.00025 0.00079 0.00079 0.00031 0.00029 0.00033 1.95707 1.95379 1.92579 2.84528 2.80102 1.83754 1.85151 1.81931 3.55535 3.25055 2.95676 1.82105 2.82842 1.84737 1.84550 1.81853 3.36952 1.81618 1.89938 3.03939 1.85571 1.83711 2.70517 2.67568 2.60293 1.90092 1.84601 1.93286 1.86311 1.71366 2.11504 1.97081 2.01318 1.90278 1.75767 1.88604 1.81640 2.73710 1.83654 1.85220 2.05291 2.16638 1.88103 1.89888 1.86649 1.93716 1.83800 1.85491 1.91213 1.91913 1.88133 1.94366 1.94986 2.25449 3.07837 2.99863 2.87523 3.02486 2.94524 2.90903 3.30628 3.18521 3.10247 3.19445 3.06155 3.15107 2.35128 0.15029 -1.90886 2.17334 -2.64722 -0.77636 -0.60794 1.26292 -2.83492 1.19326 1.46954 -0.78547 2.41309 0.20672 -0.40549 -2.41786 -1.52773 0.50039 2.64973 2.51706 -1.73800 0.41134 -0.95107 0.90686 -1.04086 0.96117 -3.06836 -1.06634 1.04426 -0.90905 -1.31524 3.01463 1.38359 -0.66515 -2.80977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000016 0.001782 0.000531 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.008760e-07 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 1 1 1 2 3 4 5 5 5 6 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 23 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0357 1.0338 1.0191 1.5054 1.4826 0.9724 0.9798 0.9627 1.8808 1.7199 1.5646 0.9637 1.4967 0.9776 0.9766 0.9623 1.783 0.9611 1.0051 1.6084 0.982 0.9721 1.4316 1.4159 1.3774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 2 2 3 6 6 9 8 8 10 2 2 4 5 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 12 12 10 22 22 4 12 12 11 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 22 108.9072 105.7619 110.7401 106.7466 98.1865 121.1615 112.9022 115.3761 109.0279 100.7155 108.0574 104.0691 156.8707 105.2225 106.12 117.6514 124.1263 107.7992 108.8028 106.9575 110.9759 105.3085 106.2789 109.5558 109.9594 107.7927 111.3572 111.7235 129.1702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 5 1 16 13 1 1 5 1 16 2 3 6 8 18 20 2 3 6 8 18 11 16 23 7 19 19 11 16 23 7 19 19 5 1 4 4 1 19 5 1 4 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.3878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.7855 164.7296 173.2904 168.7481 166.6783 189.4424 182.4727 177.7727 183.0183 175.427 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 2 2 3 3 3 3 8 8 2 2 8 8 9 12 6 9 8 8 8 10 10 10 2 4 14 14 15 15 3 3 17 17 7 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 13 13 13 13 16 16 16 16 22 22 7 7 7 7 11 11 11 11 16 16 16 16 23 23 12 12 22 22 22 22 22 22 12 12 19 19 19 19 19 19 19 19 23 23 10 22 10 22 4 12 4 12 17 18 17 18 22 22 11 11 23 24 25 23 24 25 5 5 18 21 18 21 20 21 20 21 6 6 134.7505 8.6275 -109.3524 124.5247 -151.7039 -44.5134 -34.871 72.3194 -162.4089 68.3613 84.241 -44.9888 138.223 11.8386 -23.248 -138.5371 -87.5322 28.6709 151.8247 144.2106 -99.5864 23.5674 -54.4804 51.9778 -59.5887 55.1075 -175.7603 -61.0641 59.8179 -52.0991 -75.4028 172.6802 79.2561 -38.127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0269343971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5544,2.1014,.543;.9322,1.5637,1.334;1.279,2.1581,-.2241;.5561,.2855,2.7938;1.758,-1.5505,.6348;.8032,-1.6573,.4588;-1.4279,.688,-.2573;-.26,1.5877,.2139;2.0813,-2.4071,.9222;-2.2311,1.2052,-.3702;1.382,.5711,2.3858;1.6854,-.2088,1.8794;-.3828,-.3897,-2.7303;-.8096,.0176,-1.9595;-.7624,-1.27,-2.7739;2.2629,2.1242,-1.2305;2.1278,2.7122,-1.9768;2.3364,1.181,-1.591;2.2423,-.3132,-2.01;1.3296,-.4274,-2.3557;2.2812,-.8405,-1.1995;-1.7321,-.5237,.5667;-.8556,-1.544,.0995;-1.4454,-.2823,1.9093;-3.0428,-.8897,.3885; 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0.8258028 0.5406311 0.4818256 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.45D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 1.02623803e+00 -4.28901515e-02 5.82717769e-02 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001164386 0.001589723 0.001123452 -0.000012986 0.001018977 -0.001193731 -0.002143372 -0.000096270 0.002048375 -0.003906963 -0.001686037 0.001790503 0.002716201 0.004066397 -0.001416895 -0.003889255 -0.001484876 -0.000384977 0.001700646 0.001925141 -0.002844279 -0.001234785 -0.001179688 -0.000302565 0.001148646 -0.002980743 0.000668729 -0.001874097 0.000028981 -0.000138915 0.001305294 0.001368025 0.000086707 0.000932601 -0.001840303 -0.000506562 0.003031715 0.001445737 -0.002325924 -0.002458508 0.001431012 0.004756285 -0.001933238 -0.003109962 -0.000674167 0.001557289 0.000776847 -0.000229613 0.001068464 0.002105444 -0.002120789 0.000342203 0.000432926 -0.000644729 0.001646148 0.000620337 -0.000734951 -0.001353187 -0.000898403 -0.000817589 -0.000005859 -0.002744565 0.002851472 -0.002271228 0.001680130 -0.002210811 0.005575482 -0.004704168 -0.003106562 0.005603665 0.003489385 0.008237044 -0.006709261 -0.001254048 -0.001909507 0.008237044 0.002466412 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.031469739025 -860.031472587788 -0.000002848763 -860.031472559227 0.000000028561 -860.031472640935 -0.000000081708 -860.031472641246 -0.000000000311 -860.031472641280 -0.000000000034 -860.031472641302 -0.000000000022 -860.031472641 7 8.574108945779e+02 -3.682103301224e+03 1.143606256277e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT12154.600S Tue Apr 25 03:21:24 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.647990 0.436796 0.498699 0.287034 -0.652501 0.282063 -0.935301 0.452846 0.306549 0.307561 -0.582036 0.357884 -0.623943 0.363400 0.268413 -0.701582 0.284302 0.430666 -0.652704 0.395783 0.318341 0.941086 -0.428492 -0.392826 -0.314047 -0.00000 -24.65516 -24.64656 -24.63676 -19.19782 -19.16962 -19.15718 -19.15538 -19.15301 -19.14026 -19.12953 -6.86457 -1.20387 -1.16269 -1.15704 -1.10458 -1.06017 -1.04833 -1.04294 -1.03740 -1.02686 -1.01348 -0.61118 -0.59781 -0.59429 -0.58057 -0.57175 -0.56384 -0.55396 -0.54343 -0.52946 -0.51057 -0.50332 -0.46864 -0.45431 -0.44193 -0.43691 -0.42412 -0.42133 -0.41840 -0.40839 -0.40206 -0.39474 -0.38870 -0.37290 -0.36893 -0.36246 -0.35815 -0.35245 -0.34769 -0.33503 -0.32821 -0.02435 0.00039 0.01653 0.02014 0.04594 0.05332 0.07265 0.07947 0.09174 0.09501 0.09953 0.11561 0.12199 0.12588 0.13137 0.13726 0.14610 0.15407 0.15646 0.16557 0.16958 0.18151 0.18418 0.18887 0.19902 0.20642 0.21191 0.21331 0.22062 0.22448 0.23193 0.23475 0.25052 0.25519 0.26132 0.26275 0.26956 0.27317 0.27664 0.28373 0.28965 0.29335 0.29802 0.30892 0.31606 0.32136 0.32989 0.33249 0.33818 0.35675 0.36604 0.37220 0.39545 0.39917 0.41429 0.42621 0.44608 0.45613 0.46576 0.47111 0.49408 0.49750 0.50461 0.51257 0.52408 0.53435 0.54018 0.55393 0.55524 0.56112 0.57214 0.58359 0.60239 0.60863 0.62378 0.62778 0.64814 0.65630 0.67075 0.77102 0.91525 0.93822 0.94120 0.95089 0.96233 0.96457 0.98049 0.98128 0.99575 1.00502 1.01756 1.02015 1.03227 1.03607 1.05687 1.06058 1.06761 1.07540 1.08457 1.11796 1.13094 1.15561 1.15824 1.18528 1.22974 1.24439 1.25262 1.27104 1.29163 1.29321 1.30109 1.31166 1.31859 1.33324 1.33754 1.35221 1.37799 1.38465 1.38921 1.40009 1.40598 1.41259 1.42534 1.43271 1.44161 1.45126 1.45619 1.47150 1.49315 1.50826 1.52249 1.52998 1.54307 1.56418 1.56998 1.57989 1.59887 1.62183 1.64153 1.67923 1.69267 1.69794 1.71525 1.73005 1.75590 1.78688 1.80584 1.82390 1.87128 1.97567 1.99937 2.00739 2.01992 2.02982 2.06152 2.08275 2.11007 2.15188 2.17989 2.19049 2.20472 2.22333 2.25312 2.27772 2.29791 2.36882 2.38393 2.41198 2.43217 2.45405 2.48624 2.50407 2.54291 2.62375 2.65069 2.67468 2.68063 2.68676 2.71528 2.74989 2.76185 2.78618 2.83154 2.84244 3.05148 3.07191 3.08736 3.09617 3.10233 3.12251 3.12484 3.12913 3.15087 3.15710 3.17805 3.19945 3.22485 3.23588 3.27564 3.28679 3.30493 3.31099 3.32040 3.33272 3.47733 3.55084 3.64741 3.67043 3.69870 3.71198 3.75371 3.78695 3.80026 3.80108 3.81328 3.82135 3.83597 3.84149 3.86848 3.87178 3.88697 3.89412 3.90475 3.90862 3.92019 3.93042 3.96052 3.98674 4.08695 4.23509 4.24869 4.35807 4.64881 4.66211 4.93470 4.96412 4.98517 5.00868 5.01488 5.06066 5.13447 5.26477 5.32754 5.36694 5.38031 5.39999 5.45330 5.53691 5.61212 5.63729 5.66141 5.68103 5.70275 5.70959 5.77858 6.31400 6.32882 6.35010 6.38962 6.42236 6.45832 6.47484 6.61634 6.66190 14.54151 49.83929 49.87628 49.88225 49.89639 49.91656 49.93681 49.94647 66.82982 66.84260 66.85724 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.620707 0.439621 0.485960 0.297141 -0.657544 0.290459 -0.944559 0.454081 0.306435 0.314904 -0.580500 0.348178 -0.647968 0.385325 0.268371 -0.703712 0.293552 0.411898 -0.643031 0.373932 0.328139 0.985542 -0.449141 -0.427308 -0.309066 -0.00000 1.05255152e+00 -2.77425103e-01 5.73906147e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6753 -0.7051 0.1459 2.7705 -80.9789 -71.8480 -51.9618 0.3320 -3.5877 4.0520 -12.7160 -3.5851 16.3011 0.3320 -3.5877 4.0520 42.6552 -27.1808 27.4651 -19.4202 4.0015 -30.0057 4.0935 2.5731 12.3769 4.6142 -1537.8942 -865.7048 -422.1752 -37.1461 -127.3629 15.2844 -42.4148 7.3668 55.4243 -420.2595 -288.9163 -239.7071 38.2663 1.8244 8.9174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0314726 2.986E-9 2.413E-5 -5.9936191,8.7007966,-2.7071775,-6.0568515,4.7899634,-4.3388881 C01 [X(B1F3H14O7)] 0.8249495 0.2047591 -0.6823893 -0.000011476 0.000027133 0.000015819 0.000010353 -0.000000060 0.000019914 0.000049211 -0.000033930 -0.000046914 0.000021206 -0.000000838 0.000004208 -0.000038491 -0.000024450 -0.000011511 0.000065875 0.000000933 0.000001970 0.000008109 0.000008365 -0.000044241 -0.000016770 -0.000026877 0.000014144 0.000001304 0.000018384 -0.000002618 -0.000016668 -0.000019754 0.000002430 -0.000044599 0.000002910 -0.000029849 0.000037364 0.000006473 0.000033766 -0.000045576 -0.000010074 0.000023598 0.000019624 0.000007378 -0.000015336 0.000037480 0.000009921 -0.000008363 -0.000011599 0.000007840 0.000001657 -0.000003423 0.000002446 0.000005704 -0.000005454 0.000014526 0.000010749 -0.000018321 0.000010360 0.000017953 0.000003142 -0.000009278 -0.000001695 0.000000361 -0.000011614 -0.000008325 -0.000076240 0.000014686 -0.000019552 -0.000015715 -0.000003516 -0.000000397 -0.000011366 -0.000022460 0.000014535 0.000061671 0.000031497 0.000022353 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4989,2.1336,.4921;.8881,1.5634,1.2641;1.2171,2.2347,-.2446;.411,.2315,2.5887;1.7809,-1.6342,.6178;.8199,-1.7694,.4832;-1.4704,.663,-.288;-.3057,1.6148,.143;2.1485,-2.4875,.87;-2.2992,1.1301,-.441;1.2846,.5517,2.3061;1.6821,-.2151,1.8482;-.3845,-.3964,-2.6837;-.8387,-.0727,-1.882;-.8168,-1.2283,-2.9005;2.3311,2.1905,-1.2219;2.4282,2.8021,-1.9569;2.3957,1.2505,-1.5719;2.2504,-.3156,-1.9081;1.3521,-.446,-2.2829;2.2695,-.8492,-1.0957;-1.7242,-.4947,.626;-.8601,-1.5487,.1882;-1.3485,-.1475,1.9463;-3.0479,-.8689,.5544; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF46 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4989,2.1336,.4921;.8881,1.5634,1.2641;1.2171,2.2347,-.2446;.411,.2315,2.5887;1.7809,-1.6342,.6178;.8199,-1.7694,.4832;-1.4704,.663,-.288;-.3057,1.6148,.143;2.1485,-2.4875,.87;-2.2992,1.1301,-.441;1.2846,.5517,2.3061;1.6821,-.2151,1.8482;-.3845,-.3964,-2.6837;-.8387,-.0727,-1.882;-.8168,-1.2283,-2.9005;2.3311,2.1905,-1.2219;2.4282,2.8021,-1.9569;2.3957,1.2505,-1.5719;2.2504,-.3156,-1.9081;1.3521,-.446,-2.2829;2.2695,-.8492,-1.0957;-1.7242,-.4947,.626;-.8601,-1.5487,.1882;-1.3485,-.1475,1.9463;-3.0479,-.8689,.5544; Optimization 7H2O-BF3/ CONF46 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF46/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 1 1 1 2 3 4 5 5 5 6 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 23 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0357 1.0338 1.0191 1.5054 1.4826 0.9724 0.9798 0.9627 1.8808 1.7199 1.5646 0.9637 1.4967 0.9776 0.9766 0.9623 1.783 0.9611 1.0051 1.6084 0.982 0.9721 1.4316 1.4159 1.3774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 5 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 12 12 10 22 22 4 12 12 11 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 22 108.9072 105.7619 110.7401 106.7466 98.1865 121.1615 112.9022 115.3761 109.0279 100.7155 108.0574 104.0691 156.8707 105.2225 106.12 117.6514 124.1263 107.7992 108.8028 106.9575 110.9759 105.3085 106.2789 109.5558 109.9594 107.7927 111.3572 111.7235 129.1702 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 5 1 16 13 1 1 5 1 16 13 2 3 6 8 18 20 2 3 6 8 18 20 11 16 23 7 19 19 11 16 23 7 19 19 19 5 1 4 4 1 19 5 1 4 4 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.3878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.7855 164.7296 173.2904 168.7481 166.6783 189.4424 182.4727 177.7727 183.0183 175.427 180.5346 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 2 2 3 3 3 3 8 8 2 2 8 8 9 12 6 9 8 8 8 10 10 10 2 4 14 14 15 15 3 3 17 17 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 13 13 13 13 16 16 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 23 23 12 12 22 22 22 22 22 22 12 12 19 19 19 19 19 19 19 19 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 22 22 11 11 23 24 25 23 24 25 5 5 18 21 18 21 20 21 20 21 6 6 6 134.7505 8.6275 -109.3524 124.5247 -151.7039 -44.5134 -34.871 72.3194 -162.4089 68.3613 84.241 -44.9888 138.223 11.8386 -23.248 -138.5371 -87.5322 28.6709 151.8247 144.2106 -99.5864 23.5674 -54.4804 51.9778 -59.5887 55.1075 -175.7603 -61.0641 59.8179 -52.0991 -75.4028 172.6802 79.2561 -38.127 -161.0067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00080 0.00093 0.00151 0.00224 0.00289 0.00445 0.00521 0.00598 0.00735 0.00885 0.00967 0.01016 0.01260 0.01323 0.01422 0.01526 0.01646 0.01728 0.01786 0.01920 0.02182 0.02315 0.02366 0.02886 0.02964 0.03149 0.03193 0.03335 0.03548 0.03833 0.04184 0.04586 0.04995 0.05901 0.05950 0.06815 0.07069 0.07899 0.08084 0.08474 0.08944 0.10010 0.10567 0.12393 0.13272 0.15670 0.21166 0.24324 0.25006 0.26112 0.28425 0.33919 0.34364 0.37793 0.38119 0.39918 0.42312 0.46255 0.47479 0.47682 0.48705 0.49028 0.49693 0.53283 0.53824 0.53971 0.54361 0.86720 2.49458 Angle between quadratic step and forces= 62.76 degrees. 1 2 3 0.00105996 0.00000189 0.00000000 0.00000099 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 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 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 1.95720 1.95356 1.92576 2.84482 2.80173 1.83754 1.85153 1.81931 3.55426 3.25012 2.95675 1.82104 2.82834 1.84741 1.84548 1.81853 3.36938 1.81617 1.89935 3.03945 1.85572 1.83707 2.70528 2.67565 2.60291 1.90079 1.84589 1.93278 1.86308 1.71368 2.11467 1.97052 2.01369 1.90290 1.75782 1.88596 1.81635 2.73791 1.83648 1.85214 2.05340 2.16641 1.88145 1.89897 1.86676 1.93690 1.83798 1.85492 1.91211 1.91915 1.88134 1.94355 1.94994 2.25445 3.07855 2.99822 2.87507 3.02449 2.94521 2.90908 3.30639 3.18475 3.10272 3.19427 3.06178 3.15092 2.35184 0.15058 -1.90856 2.17337 -2.64773 -0.77691 -0.60861 1.26221 -2.83457 1.19313 1.47028 -0.78520 2.41245 0.20662 -0.40575 -2.41793 -1.52772 0.50040 2.64984 2.51695 -1.73811 0.41133 -0.95086 0.90718 -1.04002 0.96181 -3.06760 -1.06577 1.04402 -0.90930 -1.31603 3.01384 1.38328 -0.66544 -2.81010 0.00001 0.00003 0.00003 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00004 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00007 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00004 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00056 -0.00002 0.00052 -0.00169 -0.00003 -0.00017 -0.00003 0.00338 0.00227 0.00036 0.00001 0.00001 -0.00015 -0.00001 -0.00005 -0.00081 0.00001 0.00004 -0.00042 0.00004 0.00001 0.00001 0.00013 -0.00020 -0.00001 0.00022 0.00012 -0.00002 0.00057 0.00024 0.00061 -0.00108 -0.00026 -0.00004 0.00074 0.00013 -0.00288 0.00030 -0.00020 -0.00148 -0.00095 -0.00101 0.00006 0.00022 0.00090 0.00010 -0.00001 0.00013 0.00000 -0.00015 0.00025 -0.00021 -0.00041 -0.00014 0.00112 0.00013 0.00081 -0.00014 0.00027 -0.00008 0.00034 -0.00036 0.00024 -0.00025 0.00010 -0.00040 0.00020 -0.00017 0.00043 0.00122 0.00153 0.00143 0.00174 -0.00152 0.00036 -0.00221 -0.00033 0.00141 0.00061 0.00025 -0.00025 -0.00083 -0.00095 -0.00113 -0.00057 -0.00069 -0.00086 -0.00060 -0.00033 -0.00079 0.00040 -0.00029 0.00091 0.00057 0.00002 0.00285 0.00229 0.00034 0.00026 0.00047 -0.00019 0.00056 -0.00002 0.00052 -0.00169 -0.00003 -0.00017 -0.00003 0.00338 0.00227 0.00036 0.00001 0.00001 -0.00015 -0.00001 -0.00005 -0.00081 0.00001 0.00004 -0.00042 0.00004 0.00001 0.00001 0.00013 -0.00020 -0.00001 0.00022 0.00012 -0.00002 0.00057 0.00024 0.00061 -0.00108 -0.00026 -0.00004 0.00074 0.00013 -0.00288 0.00030 -0.00020 -0.00148 -0.00096 -0.00101 0.00006 0.00022 0.00090 0.00010 -0.00001 0.00013 0.00000 -0.00015 0.00025 -0.00021 -0.00041 -0.00014 0.00112 0.00013 0.00081 -0.00014 0.00027 -0.00008 0.00033 -0.00036 0.00024 -0.00025 0.00010 -0.00040 0.00020 -0.00017 0.00043 0.00122 0.00153 0.00143 0.00175 -0.00152 0.00036 -0.00221 -0.00033 0.00141 0.00061 0.00025 -0.00026 -0.00083 -0.00095 -0.00113 -0.00057 -0.00069 -0.00086 -0.00060 -0.00033 -0.00079 0.00040 -0.00029 0.00091 0.00057 0.00002 0.00285 0.00229 0.00034 0.00026 0.00047 1.95701 1.95411 1.92574 2.84535 2.80003 1.83751 1.85136 1.81928 3.55764 3.25239 2.95711 1.82105 2.82835 1.84725 1.84547 1.81848 3.36858 1.81617 1.89939 3.03903 1.85576 1.83708 2.70529 2.67579 2.60271 1.90078 1.84612 1.93290 1.86306 1.71425 2.11490 1.97113 2.01261 1.90264 1.75778 1.88670 1.81648 2.73503 1.83678 1.85194 2.05193 2.16546 1.88044 1.89902 1.86698 1.93780 1.83808 1.85491 1.91224 1.91915 1.88118 1.94380 1.94973 2.25403 3.07841 2.99934 2.87521 3.02529 2.94507 2.90935 3.30631 3.18508 3.10236 3.19451 3.06153 3.15102 2.35144 0.15078 -1.90873 2.17379 -2.64652 -0.77538 -0.60718 1.26396 -2.83609 1.19349 1.46807 -0.78553 2.41386 0.20723 -0.40550 -2.41818 -1.52856 0.49945 2.64871 2.51638 -1.73880 0.41046 -0.95146 0.90686 -1.04081 0.96221 -3.06788 -1.06486 1.04459 -0.90929 -1.31318 3.01613 1.38362 -0.66518 -2.80962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000016 0.004118 0.001060 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.370062e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 821.0815818774 25 25 25 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) -0.0269041498 0.000000 1.035706 0.000000 1.033779 1.683826 0.000000 2.832300 1.938081 3.562403 0.000000 3.981957 3.382198 4.003771 3.040068 0.000000 3.916208 3.423679 4.089036 2.933223 0.979789 0.000000 2.578657 2.963435 3.113585 3.464285 4.082685 3.428749 0.000000 1.019069 1.638474 1.689185 2.899778 3.890384 3.582600 1.564644 0.000000 4.921283 4.260695 4.940598 3.655905 0.962740 1.558989 4.935835 4.835296 0.000000 3.115701 3.640644 3.690940 4.163232 5.040833 4.357744 0.963653 2.133136 5.881138 0.000000 2.531842 1.505416 3.056663 0.972385 2.806259 2.987708 3.785648 2.887520 3.470707 4.552443 0.000000 2.958930 2.033311 3.255389 1.537340 1.880835 2.241059 3.907934 3.194844 2.517611 4.785466 0.977605 0.000000 4.155386 4.587532 3.928949 5.368983 4.137803 3.655859 2.835652 3.470056 4.839218 3.320510 5.346308 4.984154 0.000000 3.506239 3.944204 3.497323 4.652119 3.943326 3.350228 1.865829 2.689328 4.725277 2.378309 4.736939 4.504335 0.976587 0.000000 4.954190 5.295703 4.814869 5.811255 4.392199 3.797520 3.290859 4.196148 4.959356 3.716032 5.890102 5.460882 0.962324 1.540556 0.000000 2.509570 2.942096 1.482610 4.695275 4.279663 4.568576 4.201995 3.024433 5.127718 4.813971 4.028351 3.953917 4.025335 3.950372 4.941203 0.000000 3.188483 3.779056 2.172690 5.598200 5.169962 5.425770 4.749707 3.646014 6.004137 5.238499 4.954294 4.913095 4.320816 4.352278 5.259703 0.961074 0.000000 2.938983 3.227023 2.029623 4.721052 3.673468 3.978250 4.115807 3.220391 4.471828 4.830672 4.094117 3.788695 3.417269 3.508291 4.269642 1.005092 1.598925 0.000000 3.850671 3.930595 3.215461 4.889218 2.887782 3.142975 4.174529 3.803573 3.527837 4.994155 4.409628 3.800381 2.747886 3.098738 3.350460 2.599628 3.123144 1.608410 0.000000 3.883697 4.102937 3.370298 5.007737 3.163794 3.112223 3.629883 3.588891 3.839628 4.382798 4.696680 4.150646 1.783001 2.258259 2.386997 3.005863 3.437171 2.114866 0.982005 0.000000 3.814887 3.646570 3.367844 4.265796 1.947065 2.332631 4.114080 3.773202 2.561826 5.021886 3.808549 3.068174 3.125793 3.298791 3.595306 3.042928 3.754799 2.156731 0.972137 1.553533 0.000000 3.445077 3.386285 4.105957 2.989777 3.685736 2.849161 1.496693 2.587545 4.362173 2.027110 3.601442 3.629693 3.571994 2.693103 3.714629 5.202979 5.897699 4.985012 4.717183 4.234182 4.363483 0.000000 3.936869 3.728084 4.337741 3.247667 2.677083 1.719887 2.343226 3.211989 3.224521 3.105304 3.673804 3.316119 3.130812 2.542620 3.105594 5.114067 5.860317 4.640420 3.948432 3.495147 3.454270 1.431572 0.000000 3.275830 2.897338 4.129999 1.911087 3.710609 3.077838 2.379816 2.728481 4.343152 2.869711 2.747970 3.032915 4.735843 3.862845 4.994261 5.389154 6.180444 5.324546 5.276063 5.026771 4.778713 1.415895 2.300637 0.000000 4.647464 4.680960 5.334833 4.160932 4.889511 3.971869 2.354732 3.722548 5.451765 2.355241 4.884332 4.947110 4.219294 3.383906 4.128406 6.438070 7.054781 6.216544 5.868746 5.252560 5.567585 1.377402 2.320099 2.312074 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8429,1.1884,-1.645;.6674,1.8467,-.865;1.7943,.7966,-1.5451;-.7193,2.4916,.3255;.6746,.6431,2.2958;-.1287,.1621,2.0073;-.9734,-.594,-1.2286;.1397,.4565,-1.5531;.6083,.7462,3.2507;-1.4641,-.8738,-2.0094;.2439,2.6224,.3537;.5284,2.1233,1.1446;.6151,-2.6861,-.1606;-.0035,-2.0253,-.5272;.0727,-3.2651,.3841;3.1366,.2794,-1.1859;3.7228,-.1712,-1.7998;3.0376,-.2841,-.3595;2.5544,-1.086,.9483;1.9067,-1.7602,.6479;2.0593,-.5046,1.5499;-1.9426,-.1927,-.161;-1.3618,-.6006,1.0822;-2.066,1.2177,-.1388;-3.1568,-.8074,-.3731; 0.8258028 0.5406311 0.4818256 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= 326 RedAO= T EigKep= 1.45D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031472641298 -860.031472641 1 8.574108890587e+02 -3.682103298279e+03 1.143606258852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.51D+01 9.42D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.33D+00 1.99D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.14D-02 1.53D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.36D-04 1.03D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.31D-07 3.39D-05. 51 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.03D-10 1.02D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.53D-13 3.33D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.73D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 431 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.571 0.659 73.973 0.146 0.881 73.470 90.596 1.149 87.491 0.516 0.727 89.906 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4086.900S Tue Apr 25 03:29:59 2023 -24.65516 -24.64656 -24.63676 -19.19782 -19.16962 -19.15718 -19.15538 -19.15301 -19.14026 -19.12953 -6.86457 -1.20387 -1.16269 -1.15704 -1.10458 -1.06017 -1.04833 -1.04294 -1.03740 -1.02686 -1.01348 -0.61118 -0.59781 -0.59429 -0.58057 -0.57175 -0.56384 -0.55396 -0.54343 -0.52946 -0.51057 -0.50332 -0.46864 -0.45431 -0.44193 -0.43691 -0.42412 -0.42133 -0.41840 -0.40839 -0.40206 -0.39474 -0.38870 -0.37290 -0.36893 -0.36246 -0.35815 -0.35245 -0.34769 -0.33503 -0.32821 -0.02435 0.00039 0.01653 0.02014 0.04594 0.05332 0.07265 0.07947 0.09174 0.09501 0.09953 0.11561 0.12199 0.12588 0.13137 0.13726 0.14610 0.15407 0.15646 0.16557 0.16958 0.18151 0.18418 0.18887 0.19902 0.20642 0.21191 0.21331 0.22062 0.22448 0.23193 0.23475 0.25052 0.25519 0.26132 0.26275 0.26956 0.27317 0.27664 0.28373 0.28965 0.29335 0.29802 0.30892 0.31606 0.32136 0.32989 0.33249 0.33818 0.35675 0.36604 0.37220 0.39545 0.39917 0.41429 0.42621 0.44608 0.45613 0.46576 0.47111 0.49408 0.49750 0.50461 0.51257 0.52408 0.53435 0.54018 0.55393 0.55524 0.56112 0.57214 0.58359 0.60239 0.60863 0.62378 0.62778 0.64814 0.65630 0.67075 0.77102 0.91525 0.93822 0.94120 0.95089 0.96233 0.96457 0.98049 0.98128 0.99575 1.00502 1.01756 1.02015 1.03227 1.03607 1.05687 1.06058 1.06761 1.07540 1.08457 1.11796 1.13094 1.15561 1.15824 1.18528 1.22974 1.24439 1.25262 1.27104 1.29163 1.29321 1.30109 1.31166 1.31859 1.33324 1.33754 1.35221 1.37799 1.38465 1.38921 1.40009 1.40598 1.41259 1.42534 1.43271 1.44161 1.45126 1.45619 1.47150 1.49315 1.50826 1.52249 1.52998 1.54307 1.56418 1.56998 1.57989 1.59887 1.62183 1.64153 1.67923 1.69267 1.69794 1.71525 1.73005 1.75590 1.78688 1.80584 1.82390 1.87128 1.97567 1.99937 2.00739 2.01992 2.02982 2.06152 2.08275 2.11007 2.15188 2.17989 2.19049 2.20472 2.22333 2.25312 2.27772 2.29791 2.36882 2.38393 2.41198 2.43217 2.45405 2.48624 2.50407 2.54291 2.62375 2.65069 2.67468 2.68063 2.68676 2.71528 2.74989 2.76185 2.78618 2.83154 2.84244 3.05148 3.07191 3.08736 3.09617 3.10233 3.12251 3.12484 3.12913 3.15087 3.15710 3.17805 3.19945 3.22485 3.23588 3.27564 3.28679 3.30493 3.31099 3.32040 3.33272 3.47733 3.55084 3.64741 3.67043 3.69870 3.71198 3.75371 3.78695 3.80026 3.80108 3.81328 3.82135 3.83597 3.84149 3.86848 3.87178 3.88697 3.89412 3.90475 3.90862 3.92019 3.93042 3.96052 3.98674 4.08695 4.23509 4.24869 4.35807 4.64881 4.66211 4.93470 4.96412 4.98517 5.00868 5.01488 5.06066 5.13447 5.26477 5.32754 5.36694 5.38031 5.39999 5.45330 5.53691 5.61212 5.63729 5.66141 5.68103 5.70275 5.70959 5.77858 6.31400 6.32882 6.35010 6.38962 6.42236 6.45832 6.47484 6.61634 6.66190 14.54151 49.83929 49.87628 49.88225 49.89639 49.91656 49.93681 49.94647 66.82982 66.84260 66.85724 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.620707 0.439621 0.485960 0.297141 -0.657544 0.290459 -0.944559 0.454081 0.306435 0.314904 -0.580500 0.348178 -0.647968 0.385325 0.268371 -0.703712 0.293552 0.411898 -0.643031 0.373932 0.328139 0.985542 -0.449141 -0.427307 -0.309066 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.758955 -0.060650 -0.629656 0.064818 0.005727 0.001738 0.059040 0.985542 -0.449141 -0.427307 -0.309066 -0.00000 1.05255139e+00 -2.77424939e-01 5.73902518e-02 7.85707824e+01 6.59132521e-01 7.39728010e+01 1.46021474e-01 8.80929610e-01 7.34696207e+01 -5.3670 -3.2748 -0.0014 -0.0012 -0.0012 4.0999 43.9344 52.9939 58.5187 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.9298 52.9860 58.5003 66.7792 75.6946 80.3295 85.0689 112.1510 156.9028 170.8667 174.4059 193.5543 210.0022 233.8296 250.7168 272.9028 284.0985 303.3260 347.6752 349.2509 353.5301 368.0187 382.6099 393.8836 417.4070 441.5848 460.5858 494.6387 508.1234 523.6064 536.9094 601.3962 651.9818 721.7992 732.2595 740.9988 752.1957 805.1273 843.3215 881.7133 922.3682 960.5043 1004.2665 1046.2239 1052.7764 1129.3737 1226.1173 1400.5775 1628.4822 1654.1348 1659.5729 1702.2210 1713.4606 1736.5907 1812.7145 2469.8236 2604.8434 2888.6628 3064.6499 3483.6748 3537.6425 3591.5642 3600.1968 3690.1440 3715.6035 3846.6896 3872.4277 3876.6737 3889.0560 5.8846 7.3367 7.5581 5.6610 7.5246 5.3359 6.9288 6.7478 6.1085 5.5229 4.9819 5.8132 5.4519 6.0135 5.3190 1.2716 1.2028 4.9964 3.5474 2.2284 2.4300 3.3653 2.6455 1.3385 1.1391 1.3346 1.1981 3.5376 8.6639 6.9533 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0314726 1.903E-9 2.413E-5 0.191174 0.2104713 -859.8210014 -859.8200572 -859.8870936 -5.9936185,8.7007955,-2.7071769,-6.0568518,4.789962,-4.3388876 C01 [X(B1F3H14O7)] 0.8249493 0.2047594 -0.6823892 -1.0860699 -0.1757116 0.0492164 -0.1816998 -0.7734763 0.2382289 0.0589405 0.2359762 -1.0525341 0.3282171 -0.1862351 0.2638106 -0.1648317 0.6851876 -0.4740123 0.2280762 -0.4621403 0.8892089 0.8324167 0.1386141 -0.6091314 0.0841626 0.3173767 -0.0678667 -0.6090801 -0.1119517 0.8375472 0.5013647 0.0522526 0.06504 0.0200354 0.2589858 0.0157336 0.0325952 0.0086912 0.3931855 -0.7756006 0.10645 0.011516 0.0677558 -0.5687738 -0.0493304 0.0116463 -0.0377023 -0.79322 0.7474622 -0.1092859 0.0459175 -0.090684 0.2518711 -0.0004226 0.0775951 -0.008606 0.3147821 -0.8235341 -0.2317596 0.0542709 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0.000065890 0.000000932 0.000001974 0.000008108 0.000008385 -0.000044260 -0.000016719 -0.000026832 0.000014170 0.000001300 0.000018388 -0.000002622 -0.000016672 -0.000019753 0.000002428 -0.000044592 0.000002895 -0.000029844 0.000037361 0.000006481 0.000033774 -0.000045576 -0.000010080 0.000023594 0.000019624 0.000007374 -0.000015336 0.000037481 0.000009929 -0.000008361 -0.000011578 0.000007851 0.000001673 -0.000003424 0.000002463 0.000005683 -0.000005458 0.000014488 0.000010739 -0.000018325 0.000010369 0.000017957 0.000003147 -0.000009278 -0.000001693 0.000000362 -0.000011612 -0.000008329 -0.000076283 0.000014698 -0.000019498 -0.000015699 -0.000003550 -0.000000413 -0.000011371 -0.000022465 0.000014518 0.000061689 0.000031499 0.000022350 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4989,2.1336,.4921;.8881,1.5634,1.2641;1.2171,2.2347,-.2446;.411,.2315,2.5887;1.7809,-1.6342,.6178;.8199,-1.7694,.4832;-1.4704,.663,-.288;-.3057,1.6148,.143;2.1485,-2.4875,.87;-2.2992,1.1301,-.441;1.2846,.5517,2.3061;1.6821,-.2151,1.8482;-.3845,-.3964,-2.6837;-.8387,-.0727,-1.882;-.8168,-1.2283,-2.9005;2.3311,2.1905,-1.2219;2.4282,2.8021,-1.9569;2.3957,1.2505,-1.5719;2.2504,-.3156,-1.9081;1.3521,-.446,-2.2829;2.2695,-.8492,-1.0957;-1.7242,-.4947,.626;-.8601,-1.5487,.1882;-1.3485,-.1475,1.9463;-3.0479,-.8689,.5544; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4989,2.1336,.4921;.8881,1.5634,1.2641;1.2171,2.2347,-.2446;.411,.2315,2.5887;1.7809,-1.6342,.6178;.8199,-1.7694,.4832;-1.4704,.663,-.288;-.3057,1.6148,.143;2.1485,-2.4875,.87;-2.2992,1.1301,-.441;1.2846,.5517,2.3061;1.6821,-.2151,1.8482;-.3845,-.3964,-2.6837;-.8387,-.0727,-1.882;-.8168,-1.2283,-2.9005;2.3311,2.1905,-1.2219;2.4282,2.8021,-1.9569;2.3957,1.2505,-1.5719;2.2504,-.3156,-1.9081;1.3521,-.446,-2.2829;2.2695,-.8492,-1.0957;-1.7242,-.4947,.626;-.8601,-1.5487,.1882;-1.3485,-.1475,1.9463;-3.0479,-.8689,.5544; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF4 #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 7H2O-BF3/ CONF46 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 821.0815818774 25 25 25 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) -0.0269041498 0.000000 1.035706 0.000000 1.033779 1.683826 0.000000 2.832300 1.938081 3.562403 0.000000 3.981957 3.382198 4.003771 3.040068 0.000000 3.916208 3.423679 4.089036 2.933223 0.979789 0.000000 2.578657 2.963435 3.113585 3.464285 4.082685 3.428749 0.000000 1.019069 1.638474 1.689185 2.899778 3.890384 3.582600 1.564644 0.000000 4.921283 4.260695 4.940598 3.655905 0.962740 1.558989 4.935835 4.835296 0.000000 3.115701 3.640644 3.690940 4.163232 5.040833 4.357744 0.963653 2.133136 5.881138 0.000000 2.531842 1.505416 3.056663 0.972385 2.806259 2.987708 3.785648 2.887520 3.470707 4.552443 0.000000 2.958930 2.033311 3.255389 1.537340 1.880835 2.241059 3.907934 3.194844 2.517611 4.785466 0.977605 0.000000 4.155386 4.587532 3.928949 5.368983 4.137803 3.655859 2.835652 3.470056 4.839218 3.320510 5.346308 4.984154 0.000000 3.506239 3.944204 3.497323 4.652119 3.943326 3.350228 1.865829 2.689328 4.725277 2.378309 4.736939 4.504335 0.976587 0.000000 4.954190 5.295703 4.814869 5.811255 4.392199 3.797520 3.290859 4.196148 4.959356 3.716032 5.890102 5.460882 0.962324 1.540556 0.000000 2.509570 2.942096 1.482610 4.695275 4.279663 4.568576 4.201995 3.024433 5.127718 4.813971 4.028351 3.953917 4.025335 3.950372 4.941203 0.000000 3.188483 3.779056 2.172690 5.598200 5.169962 5.425770 4.749707 3.646014 6.004137 5.238499 4.954294 4.913095 4.320816 4.352278 5.259703 0.961074 0.000000 2.938983 3.227023 2.029623 4.721052 3.673468 3.978250 4.115807 3.220391 4.471828 4.830672 4.094117 3.788695 3.417269 3.508291 4.269642 1.005092 1.598925 0.000000 3.850671 3.930595 3.215461 4.889218 2.887782 3.142975 4.174529 3.803573 3.527837 4.994155 4.409628 3.800381 2.747886 3.098738 3.350460 2.599628 3.123144 1.608410 0.000000 3.883697 4.102937 3.370298 5.007737 3.163794 3.112223 3.629883 3.588891 3.839628 4.382798 4.696680 4.150646 1.783001 2.258259 2.386997 3.005863 3.437171 2.114866 0.982005 0.000000 3.814887 3.646570 3.367844 4.265796 1.947065 2.332631 4.114080 3.773202 2.561826 5.021886 3.808549 3.068174 3.125793 3.298791 3.595306 3.042928 3.754799 2.156731 0.972137 1.553533 0.000000 3.445077 3.386285 4.105957 2.989777 3.685736 2.849161 1.496693 2.587545 4.362173 2.027110 3.601442 3.629693 3.571994 2.693103 3.714629 5.202979 5.897699 4.985012 4.717183 4.234182 4.363483 0.000000 3.936869 3.728084 4.337741 3.247667 2.677083 1.719887 2.343226 3.211989 3.224521 3.105304 3.673804 3.316119 3.130812 2.542620 3.105594 5.114067 5.860317 4.640420 3.948432 3.495147 3.454270 1.431572 0.000000 3.275830 2.897338 4.129999 1.911087 3.710609 3.077838 2.379816 2.728481 4.343152 2.869711 2.747970 3.032915 4.735843 3.862845 4.994261 5.389154 6.180444 5.324546 5.276063 5.026771 4.778713 1.415895 2.300637 0.000000 4.647464 4.680960 5.334833 4.160932 4.889511 3.971869 2.354732 3.722548 5.451765 2.355241 4.884332 4.947110 4.219294 3.383906 4.128406 6.438070 7.054781 6.216544 5.868746 5.252560 5.567585 1.377402 2.320099 2.312074 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8429,1.1884,-1.645;.6674,1.8467,-.865;1.7943,.7966,-1.5451;-.7193,2.4916,.3255;.6746,.6431,2.2958;-.1287,.1621,2.0073;-.9734,-.594,-1.2286;.1397,.4565,-1.5531;.6083,.7462,3.2507;-1.4641,-.8738,-2.0094;.2439,2.6224,.3537;.5284,2.1233,1.1446;.6151,-2.6861,-.1606;-.0035,-2.0253,-.5272;.0727,-3.2651,.3841;3.1366,.2794,-1.1859;3.7228,-.1712,-1.7998;3.0376,-.2841,-.3595;2.5544,-1.086,.9483;1.9067,-1.7602,.6479;2.0593,-.5046,1.5499;-1.9426,-.1927,-.161;-1.3618,-.6006,1.0822;-2.066,1.2177,-.1388;-3.1568,-.8074,-.3731; 0.8258028 0.5406311 0.4818256 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= 326 RedAO= T EigKep= 1.45D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031472641293 -860.031472641 1 8.574108967857e+02 -3.682103301893e+03 1.143606254738e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT49.400S Tue Apr 25 03:30:06 2023 -24.65516 -24.64656 -24.63676 -19.19782 -19.16962 -19.15718 -19.15538 -19.15301 -19.14026 -19.12953 -6.86457 -1.20387 -1.16269 -1.15704 -1.10458 -1.06017 -1.04833 -1.04294 -1.03740 -1.02686 -1.01348 -0.61118 -0.59781 -0.59429 -0.58057 -0.57175 -0.56384 -0.55396 -0.54343 -0.52946 -0.51057 -0.50332 -0.46864 -0.45431 -0.44193 -0.43691 -0.42412 -0.42133 -0.41840 -0.40839 -0.40206 -0.39474 -0.38870 -0.37290 -0.36893 -0.36246 -0.35815 -0.35245 -0.34769 -0.33503 -0.32821 -0.02435 0.00039 0.01653 0.02014 0.04594 0.05332 0.07265 0.07947 0.09174 0.09501 0.09953 0.11561 0.12199 0.12588 0.13137 0.13726 0.14610 0.15407 0.15646 0.16557 0.16958 0.18151 0.18418 0.18887 0.19902 0.20642 0.21191 0.21331 0.22062 0.22448 0.23193 0.23475 0.25052 0.25519 0.26132 0.26275 0.26956 0.27317 0.27664 0.28373 0.28965 0.29335 0.29802 0.30892 0.31606 0.32136 0.32989 0.33249 0.33818 0.35675 0.36604 0.37220 0.39545 0.39917 0.41429 0.42621 0.44608 0.45613 0.46576 0.47111 0.49408 0.49750 0.50461 0.51257 0.52408 0.53435 0.54018 0.55393 0.55524 0.56112 0.57214 0.58359 0.60239 0.60863 0.62378 0.62778 0.64814 0.65630 0.67075 0.77102 0.91525 0.93822 0.94120 0.95089 0.96233 0.96457 0.98049 0.98128 0.99575 1.00502 1.01756 1.02015 1.03227 1.03607 1.05687 1.06058 1.06761 1.07540 1.08457 1.11796 1.13094 1.15561 1.15824 1.18528 1.22974 1.24439 1.25262 1.27104 1.29163 1.29321 1.30109 1.31166 1.31859 1.33324 1.33754 1.35221 1.37799 1.38465 1.38921 1.40009 1.40598 1.41259 1.42534 1.43271 1.44161 1.45126 1.45619 1.47150 1.49315 1.50826 1.52249 1.52998 1.54307 1.56418 1.56998 1.57989 1.59887 1.62183 1.64153 1.67923 1.69267 1.69794 1.71525 1.73005 1.75590 1.78688 1.80584 1.82390 1.87128 1.97567 1.99937 2.00739 2.01992 2.02982 2.06152 2.08275 2.11007 2.15188 2.17989 2.19049 2.20472 2.22333 2.25312 2.27772 2.29791 2.36882 2.38393 2.41198 2.43217 2.45405 2.48624 2.50407 2.54291 2.62375 2.65069 2.67468 2.68063 2.68676 2.71528 2.74989 2.76185 2.78618 2.83154 2.84244 3.05148 3.07191 3.08736 3.09617 3.10233 3.12251 3.12484 3.12913 3.15087 3.15710 3.17805 3.19945 3.22485 3.23588 3.27564 3.28679 3.30493 3.31099 3.32040 3.33272 3.47733 3.55084 3.64741 3.67043 3.69870 3.71198 3.75371 3.78695 3.80026 3.80108 3.81328 3.82135 3.83597 3.84149 3.86848 3.87178 3.88697 3.89412 3.90475 3.90862 3.92019 3.93042 3.96052 3.98674 4.08695 4.23509 4.24869 4.35807 4.64881 4.66211 4.93470 4.96412 4.98517 5.00868 5.01488 5.06066 5.13447 5.26477 5.32754 5.36694 5.38030 5.39999 5.45330 5.53691 5.61212 5.63729 5.66141 5.68103 5.70275 5.70959 5.77858 6.31400 6.32882 6.35010 6.38962 6.42236 6.45832 6.47484 6.61634 6.66190 14.54151 49.83929 49.87628 49.88225 49.89639 49.91656 49.93681 49.94647 66.82982 66.84260 66.85724 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.620707 0.439621 0.485960 0.297141 -0.657544 0.290459 -0.944559 0.454081 0.306435 0.314904 -0.580500 0.348178 -0.647968 0.385325 0.268371 -0.703712 0.293551 0.411898 -0.643031 0.373932 0.328139 0.985542 -0.449141 -0.427308 -0.309066 0.00000 2.6753 -0.7051 0.1459 2.7705 -80.9789 -71.8480 -51.9618 0.3320 -3.5877 4.0520 -12.7160 -3.5851 16.3011 0.3320 -3.5877 4.0520 42.6552 -27.1808 27.4651 -19.4202 4.0015 -30.0057 4.0935 2.5731 12.3769 4.6142 -1537.8942 -865.7048 -422.1752 -37.1461 -127.3629 15.2844 -42.4148 7.3668 55.4243 -420.2595 -288.9163 -239.7071 38.2663 1.8244 8.9174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0314726 RMSD=2.965e-09 Dipole=0.8249496,0.2047589,-0.6823894 Quadrupole=-5.9936188,8.7007967,-2.7071779,-6.0568512,4.7899646,-4.3388883 PG=C01 [X(B1F3H14O7)] 0 0.4989300961 2.1336430397 0.4921018263 0 0.8880922205 1.5633533826 1.2641185506 0 1.2170553048 2.2347077014 -0.2446353452 0 0.4110223234 0.231461313 2.5887420625 0 1.7809362554 -1.6342001374 0.6177880998 0 0.8198939834 -1.7693801986 0.4832123513 0 -1.470357257 0.6629742382 -0.2879708422 0 -0.30568113 1.61475514 0.1430214704 0 2.1484609172 -2.4875320846 0.8700138134 0 -2.2992252424 1.1300655676 -0.441038693 0 1.2845604734 0.551735228 2.3060966972 0 1.68207712 -0.2150778899 1.8481772938 0 -0.384500147 -0.3963508949 -2.6837311783 0 -0.8386745008 -0.0726984011 -1.8820470102 0 -0.8167691037 -1.2283405392 -2.9005379758 0 2.3311141991 2.1905038015 -1.2219019138 0 2.4281857023 2.8020797175 -1.9568955958 0 2.3956677441 1.2505363704 -1.5719068882 0 2.2504167781 -0.3156196519 -1.9081213909 0 1.3521488936 -0.4459999647 -2.2828861509 0 2.2695059643 -0.8491821881 -1.0957199977 0 -1.7242212762 -0.4947048409 0.626043959 0 -0.8600681279 -1.5487059011 0.1881845279 0 -1.3484966102 -0.1474640115 1.9462767666 0 -3.0478912979 -0.8688730496 0.5544027243 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4989,2.1336,.4921;.8881,1.5634,1.2641;1.2171,2.2347,-.2446;.411,.2315,2.5887;1.7809,-1.6342,.6178;.8199,-1.7694,.4832;-1.4704,.663,-.288;-.3057,1.6148,.143;2.1485,-2.4875,.87;-2.2992,1.1301,-.441;1.2846,.5517,2.3061;1.6821,-.2151,1.8482;-.3845,-.3964,-2.6837;-.8387,-.0727,-1.882;-.8168,-1.2283,-2.9005;2.3311,2.1905,-1.2219;2.4282,2.8021,-1.9569;2.3957,1.2505,-1.5719;2.2504,-.3156,-1.9081;1.3521,-.446,-2.2829;2.2695,-.8492,-1.0957;-1.7242,-.4947,.626;-.8601,-1.5487,.1882;-1.3485,-.1475,1.9463;-3.0479,-.8689,.5544; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF46 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 821.0815818774 25 25 25 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) -0.0269041498 0.000000 1.035706 0.000000 1.033779 1.683826 0.000000 2.832300 1.938081 3.562403 0.000000 3.981957 3.382198 4.003771 3.040068 0.000000 3.916208 3.423679 4.089036 2.933223 0.979789 0.000000 2.578657 2.963435 3.113585 3.464285 4.082685 3.428749 0.000000 1.019069 1.638474 1.689185 2.899778 3.890384 3.582600 1.564644 0.000000 4.921283 4.260695 4.940598 3.655905 0.962740 1.558989 4.935835 4.835296 0.000000 3.115701 3.640644 3.690940 4.163232 5.040833 4.357744 0.963653 2.133136 5.881138 0.000000 2.531842 1.505416 3.056663 0.972385 2.806259 2.987708 3.785648 2.887520 3.470707 4.552443 0.000000 2.958930 2.033311 3.255389 1.537340 1.880835 2.241059 3.907934 3.194844 2.517611 4.785466 0.977605 0.000000 4.155386 4.587532 3.928949 5.368983 4.137803 3.655859 2.835652 3.470056 4.839218 3.320510 5.346308 4.984154 0.000000 3.506239 3.944204 3.497323 4.652119 3.943326 3.350228 1.865829 2.689328 4.725277 2.378309 4.736939 4.504335 0.976587 0.000000 4.954190 5.295703 4.814869 5.811255 4.392199 3.797520 3.290859 4.196148 4.959356 3.716032 5.890102 5.460882 0.962324 1.540556 0.000000 2.509570 2.942096 1.482610 4.695275 4.279663 4.568576 4.201995 3.024433 5.127718 4.813971 4.028351 3.953917 4.025335 3.950372 4.941203 0.000000 3.188483 3.779056 2.172690 5.598200 5.169962 5.425770 4.749707 3.646014 6.004137 5.238499 4.954294 4.913095 4.320816 4.352278 5.259703 0.961074 0.000000 2.938983 3.227023 2.029623 4.721052 3.673468 3.978250 4.115807 3.220391 4.471828 4.830672 4.094117 3.788695 3.417269 3.508291 4.269642 1.005092 1.598925 0.000000 3.850671 3.930595 3.215461 4.889218 2.887782 3.142975 4.174529 3.803573 3.527837 4.994155 4.409628 3.800381 2.747886 3.098738 3.350460 2.599628 3.123144 1.608410 0.000000 3.883697 4.102937 3.370298 5.007737 3.163794 3.112223 3.629883 3.588891 3.839628 4.382798 4.696680 4.150646 1.783001 2.258259 2.386997 3.005863 3.437171 2.114866 0.982005 0.000000 3.814887 3.646570 3.367844 4.265796 1.947065 2.332631 4.114080 3.773202 2.561826 5.021886 3.808549 3.068174 3.125793 3.298791 3.595306 3.042928 3.754799 2.156731 0.972137 1.553533 0.000000 3.445077 3.386285 4.105957 2.989777 3.685736 2.849161 1.496693 2.587545 4.362173 2.027110 3.601442 3.629693 3.571994 2.693103 3.714629 5.202979 5.897699 4.985012 4.717183 4.234182 4.363483 0.000000 3.936869 3.728084 4.337741 3.247667 2.677083 1.719887 2.343226 3.211989 3.224521 3.105304 3.673804 3.316119 3.130812 2.542620 3.105594 5.114067 5.860317 4.640420 3.948432 3.495147 3.454270 1.431572 0.000000 3.275830 2.897338 4.129999 1.911087 3.710609 3.077838 2.379816 2.728481 4.343152 2.869711 2.747970 3.032915 4.735843 3.862845 4.994261 5.389154 6.180444 5.324546 5.276063 5.026771 4.778713 1.415895 2.300637 0.000000 4.647464 4.680960 5.334833 4.160932 4.889511 3.971869 2.354732 3.722548 5.451765 2.355241 4.884332 4.947110 4.219294 3.383906 4.128406 6.438070 7.054781 6.216544 5.868746 5.252560 5.567585 1.377402 2.320099 2.312074 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8429,1.1884,-1.645;.6674,1.8467,-.865;1.7943,.7966,-1.5451;-.7193,2.4916,.3255;.6746,.6431,2.2958;-.1287,.1621,2.0073;-.9734,-.594,-1.2286;.1397,.4565,-1.5531;.6083,.7462,3.2507;-1.4641,-.8738,-2.0094;.2439,2.6224,.3537;.5284,2.1233,1.1446;.6151,-2.6861,-.1606;-.0035,-2.0253,-.5272;.0727,-3.2651,.3841;3.1366,.2794,-1.1859;3.7228,-.1712,-1.7998;3.0376,-.2841,-.3595;2.5544,-1.086,.9483;1.9067,-1.7602,.6479;2.0593,-.5046,1.5499;-1.9426,-.1927,-.161;-1.3618,-.6006,1.0822;-2.066,1.2177,-.1388;-3.1568,-.8074,-.3731; 0.8258028 0.5406311 0.4818256 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= 326 RedAO= T EigKep= 1.45D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031472641292 -860.031472641 1 8.574108967857e+02 -3.682103301893e+03 1.143606254738e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.4648 166.09 0.0305 0.000 50 52 0.14376 51 52 0.67621 -859.757147123 2 Singlet-A 7.5889 163.38 0.0243 0.000 50 52 0.66262 50 55 0.11189 51 52 -0.15602 3 Singlet-A 7.9039 156.86 0.0285 0.000 49 52 0.66669 49 53 -0.17524 4 Singlet-A 8.1223 152.65 0.0627 0.000 46 52 0.16847 48 52 0.64024 48 53 0.10600 5 Singlet-A 8.1810 151.55 0.0140 0.000 46 52 0.52155 46 53 0.21755 47 52 0.30173 48 52 -0.19948 6 Singlet-A 8.2585 150.13 0.0226 0.000 46 52 -0.10696 47 52 0.37577 47 54 0.12677 51 53 0.53357 51 54 -0.12252 7 Singlet-A 8.3154 149.10 0.0383 0.000 46 52 -0.30612 47 52 0.41484 47 54 0.14538 51 53 -0.41340 51 54 -0.10270 8 Singlet-A 8.4302 147.07 0.0007 0.000 47 52 0.10967 50 52 0.12135 50 53 0.62431 50 55 -0.13105 51 54 0.18851 9 Singlet-A 8.5510 144.99 0.0280 0.000 45 52 0.65541 45 53 -0.14706 51 54 0.16314 10 Singlet-A 8.5679 144.71 0.0197 0.000 45 52 -0.17275 47 52 0.12284 50 53 -0.24121 50 55 -0.13268 51 54 0.58590 11 Singlet-A 8.6327 143.62 0.0041 0.000 49 52 0.16632 49 53 0.55354 50 54 0.19899 50 55 -0.14879 51 54 -0.10679 51 55 -0.20513 12 Singlet-A 8.6494 143.34 0.0204 0.000 44 52 0.11598 49 53 0.32715 50 53 0.15480 50 54 -0.31910 50 55 0.23388 51 55 0.36761 13 Singlet-A 8.6872 142.72 0.0035 0.000 44 52 0.67467 48 53 -0.10474 14 Singlet-A 8.8368 140.30 0.0047 0.000 43 52 0.11916 50 54 0.49382 51 55 0.46333 15 Singlet-A 8.8971 139.35 0.0021 0.000 44 52 0.11485 47 53 0.11905 48 53 0.63374 49 53 -0.10023 16 Singlet-A 8.9093 139.16 0.0089 0.000 50 54 0.23150 50 55 0.57195 51 54 0.16845 51 55 -0.24217 17 Singlet-A 9.0101 137.61 0.0154 0.000 43 52 -0.15504 46 52 0.15511 46 53 -0.21750 47 52 -0.15679 47 53 -0.25658 47 54 0.41801 47 55 0.14197 48 54 -0.18816 49 54 0.14981 18 Singlet-A 9.0249 137.38 0.0117 0.000 43 52 0.22632 46 52 -0.17842 46 53 0.45364 46 54 -0.12033 47 52 -0.13213 47 54 0.24652 48 53 -0.16599 48 54 -0.15062 50 54 -0.12414 19 Singlet-A 9.1078 136.13 0.0412 0.000 43 52 0.58465 46 53 -0.27792 49 55 -0.15749 20 Singlet-A 9.1926 134.87 0.0009 0.000 46 53 -0.20870 47 53 0.61856 47 54 0.12122 48 53 -0.11618 49 54 0.12955 PT3648.400S Tue Apr 25 03:37:47 2023 -24.65516 -24.64656 -24.63676 -19.19782 -19.16962 -19.15718 -19.15538 -19.15301 -19.14026 -19.12953 -6.86457 -1.20387 -1.16269 -1.15704 -1.10458 -1.06017 -1.04833 -1.04294 -1.03740 -1.02686 -1.01348 -0.61118 -0.59781 -0.59429 -0.58057 -0.57175 -0.56384 -0.55396 -0.54343 -0.52946 -0.51057 -0.50332 -0.46864 -0.45431 -0.44193 -0.43691 -0.42412 -0.42133 -0.41840 -0.40839 -0.40206 -0.39474 -0.38870 -0.37290 -0.36893 -0.36246 -0.35815 -0.35245 -0.34769 -0.33503 -0.32821 -0.02435 0.00039 0.01653 0.02014 0.04594 0.05332 0.07265 0.07947 0.09174 0.09501 0.09953 0.11561 0.12199 0.12588 0.13137 0.13726 0.14610 0.15407 0.15646 0.16557 0.16958 0.18151 0.18418 0.18887 0.19902 0.20642 0.21191 0.21331 0.22062 0.22448 0.23193 0.23475 0.25052 0.25519 0.26132 0.26275 0.26956 0.27317 0.27664 0.28373 0.28965 0.29335 0.29802 0.30892 0.31606 0.32136 0.32989 0.33249 0.33818 0.35675 0.36604 0.37220 0.39545 0.39917 0.41429 0.42621 0.44608 0.45613 0.46576 0.47111 0.49408 0.49750 0.50461 0.51257 0.52408 0.53435 0.54018 0.55393 0.55524 0.56112 0.57214 0.58359 0.60239 0.60863 0.62378 0.62778 0.64814 0.65630 0.67075 0.77102 0.91525 0.93822 0.94120 0.95089 0.96233 0.96457 0.98049 0.98128 0.99575 1.00502 1.01756 1.02015 1.03227 1.03607 1.05687 1.06058 1.06761 1.07540 1.08457 1.11796 1.13094 1.15561 1.15824 1.18528 1.22974 1.24439 1.25262 1.27104 1.29163 1.29321 1.30109 1.31166 1.31859 1.33324 1.33754 1.35221 1.37799 1.38465 1.38921 1.40009 1.40598 1.41259 1.42534 1.43271 1.44161 1.45126 1.45619 1.47150 1.49315 1.50826 1.52249 1.52998 1.54307 1.56418 1.56998 1.57989 1.59887 1.62183 1.64153 1.67923 1.69267 1.69794 1.71525 1.73005 1.75590 1.78688 1.80584 1.82390 1.87128 1.97567 1.99937 2.00739 2.01992 2.02982 2.06152 2.08275 2.11007 2.15188 2.17989 2.19049 2.20472 2.22333 2.25312 2.27772 2.29791 2.36882 2.38393 2.41198 2.43217 2.45405 2.48624 2.50407 2.54291 2.62375 2.65069 2.67468 2.68063 2.68676 2.71528 2.74989 2.76185 2.78618 2.83154 2.84244 3.05148 3.07191 3.08736 3.09617 3.10233 3.12251 3.12484 3.12913 3.15087 3.15710 3.17805 3.19945 3.22485 3.23588 3.27564 3.28679 3.30493 3.31099 3.32040 3.33272 3.47733 3.55084 3.64741 3.67043 3.69870 3.71198 3.75371 3.78695 3.80026 3.80108 3.81328 3.82135 3.83597 3.84149 3.86848 3.87178 3.88697 3.89412 3.90475 3.90862 3.92019 3.93042 3.96052 3.98674 4.08695 4.23509 4.24869 4.35807 4.64881 4.66211 4.93470 4.96412 4.98517 5.00868 5.01488 5.06066 5.13447 5.26477 5.32754 5.36694 5.38030 5.39999 5.45330 5.53691 5.61212 5.63729 5.66141 5.68103 5.70275 5.70959 5.77858 6.31400 6.32882 6.35010 6.38962 6.42236 6.45832 6.47484 6.61634 6.66190 14.54151 49.83929 49.87628 49.88225 49.89639 49.91656 49.93681 49.94647 66.82982 66.84260 66.85724 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.620707 0.439621 0.485960 0.297141 -0.657544 0.290459 -0.944559 0.454081 0.306435 0.314904 -0.580500 0.348178 -0.647968 0.385325 0.268371 -0.703712 0.293551 0.411898 -0.643031 0.373932 0.328139 0.985542 -0.449141 -0.427308 -0.309066 0.00000 2.6753 -0.7051 0.1459 2.7705 -80.9789 -71.8480 -51.9618 0.3320 -3.5877 4.0520 -12.7160 -3.5851 16.3011 0.3320 -3.5877 4.0520 42.6552 -27.1808 27.4651 -19.4202 4.0015 -30.0057 4.0935 2.5731 12.3769 4.6142 -1537.8942 -865.7048 -422.1752 -37.1461 -127.3629 15.2844 -42.4148 7.3668 55.4243 -420.2595 -288.9163 -239.7071 38.2663 1.8244 8.9174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0314726 RMSD=2.965e-09 PG=C01 [X(B1F3H14O7)] 0 0.4989300961 2.1336430397 0.4921018263 0 0.8880922205 1.5633533826 1.2641185506 0 1.2170553048 2.2347077014 -0.2446353452 0 0.4110223234 0.231461313 2.5887420625 0 1.7809362554 -1.6342001374 0.6177880998 0 0.8198939834 -1.7693801986 0.4832123513 0 -1.470357257 0.6629742382 -0.2879708422 0 -0.30568113 1.61475514 0.1430214704 0 2.1484609172 -2.4875320846 0.8700138134 0 -2.2992252424 1.1300655676 -0.441038693 0 1.2845604734 0.551735228 2.3060966972 0 1.68207712 -0.2150778899 1.8481772938 0 -0.384500147 -0.3963508949 -2.6837311783 0 -0.8386745008 -0.0726984011 -1.8820470102 0 -0.8167691037 -1.2283405392 -2.9005379758 0 2.3311141991 2.1905038015 -1.2219019138 0 2.4281857023 2.8020797175 -1.9568955958 0 2.3956677441 1.2505363704 -1.5719068882 0 2.2504167781 -0.3156196519 -1.9081213909 0 1.3521488936 -0.4459999647 -2.2828861509 0 2.2695059643 -0.8491821881 -1.0957199977 0 -1.7242212762 -0.4947048409 0.626043959 0 -0.8600681279 -1.5487059011 0.1881845279 0 -1.3484966102 -0.1474640115 1.9462767666 0 -3.0478912979 -0.8688730496 0.5544027243 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4989,2.1336,.4921;.8881,1.5634,1.2641;1.2171,2.2347,-.2446;.411,.2315,2.5887;1.7809,-1.6342,.6178;.8199,-1.7694,.4832;-1.4704,.663,-.288;-.3057,1.6148,.143;2.1485,-2.4875,.87;-2.2992,1.1301,-.441;1.2846,.5517,2.3061;1.6821,-.2151,1.8482;-.3845,-.3964,-2.6837;-.8387,-.0727,-1.882;-.8168,-1.2283,-2.9005;2.3311,2.1905,-1.2219;2.4282,2.8021,-1.9569;2.3957,1.2505,-1.5719;2.2504,-.3156,-1.9081;1.3521,-.446,-2.2829;2.2695,-.8492,-1.0957;-1.7242,-.4947,.626;-.8601,-1.5487,.1882;-1.3485,-.1475,1.9463;-3.0479,-.8689,.5544; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF4 #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 7H2O-BF3/ CONF46 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 821.0815818774 25 25 25 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) -0.0269041498 0.000000 1.035706 0.000000 1.033779 1.683826 0.000000 2.832300 1.938081 3.562403 0.000000 3.981957 3.382198 4.003771 3.040068 0.000000 3.916208 3.423679 4.089036 2.933223 0.979789 0.000000 2.578657 2.963435 3.113585 3.464285 4.082685 3.428749 0.000000 1.019069 1.638474 1.689185 2.899778 3.890384 3.582600 1.564644 0.000000 4.921283 4.260695 4.940598 3.655905 0.962740 1.558989 4.935835 4.835296 0.000000 3.115701 3.640644 3.690940 4.163232 5.040833 4.357744 0.963653 2.133136 5.881138 0.000000 2.531842 1.505416 3.056663 0.972385 2.806259 2.987708 3.785648 2.887520 3.470707 4.552443 0.000000 2.958930 2.033311 3.255389 1.537340 1.880835 2.241059 3.907934 3.194844 2.517611 4.785466 0.977605 0.000000 4.155386 4.587532 3.928949 5.368983 4.137803 3.655859 2.835652 3.470056 4.839218 3.320510 5.346308 4.984154 0.000000 3.506239 3.944204 3.497323 4.652119 3.943326 3.350228 1.865829 2.689328 4.725277 2.378309 4.736939 4.504335 0.976587 0.000000 4.954190 5.295703 4.814869 5.811255 4.392199 3.797520 3.290859 4.196148 4.959356 3.716032 5.890102 5.460882 0.962324 1.540556 0.000000 2.509570 2.942096 1.482610 4.695275 4.279663 4.568576 4.201995 3.024433 5.127718 4.813971 4.028351 3.953917 4.025335 3.950372 4.941203 0.000000 3.188483 3.779056 2.172690 5.598200 5.169962 5.425770 4.749707 3.646014 6.004137 5.238499 4.954294 4.913095 4.320816 4.352278 5.259703 0.961074 0.000000 2.938983 3.227023 2.029623 4.721052 3.673468 3.978250 4.115807 3.220391 4.471828 4.830672 4.094117 3.788695 3.417269 3.508291 4.269642 1.005092 1.598925 0.000000 3.850671 3.930595 3.215461 4.889218 2.887782 3.142975 4.174529 3.803573 3.527837 4.994155 4.409628 3.800381 2.747886 3.098738 3.350460 2.599628 3.123144 1.608410 0.000000 3.883697 4.102937 3.370298 5.007737 3.163794 3.112223 3.629883 3.588891 3.839628 4.382798 4.696680 4.150646 1.783001 2.258259 2.386997 3.005863 3.437171 2.114866 0.982005 0.000000 3.814887 3.646570 3.367844 4.265796 1.947065 2.332631 4.114080 3.773202 2.561826 5.021886 3.808549 3.068174 3.125793 3.298791 3.595306 3.042928 3.754799 2.156731 0.972137 1.553533 0.000000 3.445077 3.386285 4.105957 2.989777 3.685736 2.849161 1.496693 2.587545 4.362173 2.027110 3.601442 3.629693 3.571994 2.693103 3.714629 5.202979 5.897699 4.985012 4.717183 4.234182 4.363483 0.000000 3.936869 3.728084 4.337741 3.247667 2.677083 1.719887 2.343226 3.211989 3.224521 3.105304 3.673804 3.316119 3.130812 2.542620 3.105594 5.114067 5.860317 4.640420 3.948432 3.495147 3.454270 1.431572 0.000000 3.275830 2.897338 4.129999 1.911087 3.710609 3.077838 2.379816 2.728481 4.343152 2.869711 2.747970 3.032915 4.735843 3.862845 4.994261 5.389154 6.180444 5.324546 5.276063 5.026771 4.778713 1.415895 2.300637 0.000000 4.647464 4.680960 5.334833 4.160932 4.889511 3.971869 2.354732 3.722548 5.451765 2.355241 4.884332 4.947110 4.219294 3.383906 4.128406 6.438070 7.054781 6.216544 5.868746 5.252560 5.567585 1.377402 2.320099 2.312074 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8429,1.1884,-1.645;.6674,1.8467,-.865;1.7943,.7966,-1.5451;-.7193,2.4916,.3255;.6746,.6431,2.2958;-.1287,.1621,2.0073;-.9734,-.594,-1.2286;.1397,.4565,-1.5531;.6083,.7462,3.2507;-1.4641,-.8738,-2.0094;.2439,2.6224,.3537;.5284,2.1233,1.1446;.6151,-2.6861,-.1606;-.0035,-2.0253,-.5272;.0727,-3.2651,.3841;3.1366,.2794,-1.1859;3.7228,-.1712,-1.7998;3.0376,-.2841,-.3595;2.5544,-1.086,.9483;1.9067,-1.7602,.6479;2.0593,-.5046,1.5499;-1.9426,-.1927,-.161;-1.3618,-.6006,1.0822;-2.066,1.2177,-.1388;-3.1568,-.8074,-.3731; 0.8258028 0.5406311 0.4818256 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= 555 RedAO= T EigKep= 4.32D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 615 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.037045434241 -860.075592532758 -0.038547098517 -860.075793242366 -0.000200709608 -860.076092069908 -0.000298827541 -860.076110496287 -0.000018426380 -860.076111806747 -0.000001310460 -860.076111914939 -0.000000108192 -860.076111930110 -0.000000015171 -860.076111930235 -0.000000000125 -860.076111930309 -0.000000000074 -860.076111930 10 8.572766674213e+02 -3.682349503370e+03 1.143942046291e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1464.600S Tue Apr 25 03:40:50 2023 -24.65118 -24.64295 -24.63379 -19.19586 -19.16654 -19.15583 -19.15463 -19.14883 -19.13863 -19.12868 -6.85246 -1.19825 -1.15779 -1.15230 -1.10167 -1.05626 -1.04597 -1.04009 -1.03368 -1.02317 -1.01114 -0.60826 -0.59455 -0.58954 -0.57619 -0.56962 -0.56052 -0.55097 -0.54125 -0.52493 -0.50584 -0.49875 -0.46656 -0.45246 -0.43947 -0.43511 -0.42291 -0.41945 -0.41603 -0.40623 -0.40058 -0.39213 -0.38718 -0.37068 -0.36639 -0.36043 -0.35765 -0.35161 -0.34513 -0.33396 -0.32793 -0.02339 0.00067 0.01587 0.02029 0.04563 0.05255 0.07183 0.07842 0.09109 0.09319 0.09974 0.11499 0.12115 0.12509 0.12810 0.13409 0.14522 0.15102 0.15434 0.16078 0.16822 0.17868 0.18002 0.18458 0.19472 0.20078 0.20680 0.20969 0.21702 0.21979 0.22879 0.23348 0.24155 0.25205 0.25343 0.25932 0.26394 0.26671 0.26878 0.27708 0.27961 0.28950 0.29417 0.29900 0.30320 0.31121 0.31506 0.32194 0.33239 0.34707 0.35801 0.36016 0.37676 0.38298 0.39354 0.41006 0.41879 0.42795 0.43912 0.44382 0.44799 0.45660 0.45807 0.47930 0.48416 0.48672 0.49370 0.50808 0.51809 0.51979 0.52978 0.53687 0.53950 0.54706 0.55547 0.56650 0.58114 0.59278 0.59811 0.61125 0.61864 0.62732 0.62887 0.63242 0.64481 0.67413 0.67833 0.69035 0.71031 0.71438 0.73118 0.75332 0.76572 0.76912 0.78471 0.78833 0.81020 0.81536 0.82142 0.83863 0.84497 0.85115 0.87239 0.88468 0.89260 0.90238 0.90866 0.91568 0.92023 0.92465 0.94714 0.94798 0.95397 0.96394 0.96921 0.97840 0.99170 1.00007 1.00498 1.00637 1.01870 1.02737 1.03999 1.04571 1.05503 1.05612 1.06703 1.07561 1.08416 1.10175 1.10456 1.11328 1.11935 1.12403 1.13765 1.14340 1.15817 1.16437 1.16948 1.18185 1.19993 1.20133 1.21539 1.21741 1.24433 1.24882 1.25651 1.26606 1.27083 1.29374 1.30553 1.31418 1.31794 1.32061 1.33135 1.34098 1.34424 1.35868 1.36098 1.37293 1.37867 1.38096 1.40247 1.41235 1.42361 1.42786 1.44109 1.45688 1.45719 1.47389 1.47977 1.48175 1.49512 1.51109 1.52986 1.54417 1.55974 1.56362 1.57346 1.57831 1.58710 1.60466 1.60991 1.64701 1.65257 1.66577 1.67190 1.69024 1.69632 1.70848 1.71121 1.72656 1.74649 1.77388 1.79760 1.81103 1.82087 1.82569 1.84345 1.86486 1.87335 1.92319 1.93819 1.94741 1.97713 1.99010 2.00989 2.03331 2.06741 2.09006 2.11860 2.12756 2.17771 2.21073 2.21751 2.23365 2.27242 2.30221 2.32611 2.38631 2.40929 2.43602 2.53152 2.55840 2.61470 2.64069 2.68402 2.69903 2.71688 2.74156 2.74835 2.77026 2.78292 2.79795 2.80063 2.83085 2.86478 2.88383 2.90647 2.93319 2.97600 3.00216 3.01768 3.05822 3.10943 3.14009 3.14721 3.18144 3.19751 3.22274 3.22730 3.26533 3.27639 3.28802 3.29766 3.32958 3.33252 3.34509 3.35868 3.37535 3.37924 3.39600 3.40332 3.41341 3.42683 3.43792 3.44890 3.45819 3.46846 3.47778 3.49890 3.50805 3.52815 3.53817 3.55306 3.55874 3.57335 3.60664 3.65502 3.75042 3.76713 3.79686 3.81259 3.83152 3.87343 3.92427 3.94648 3.98069 3.99981 4.02683 4.04684 4.07491 4.09191 4.10063 4.12601 4.16445 4.17013 4.17443 4.20758 4.21984 4.24850 4.27656 4.28890 4.31983 4.33097 4.34522 4.34851 4.35955 4.39451 4.59548 4.61261 4.62205 4.63804 4.64893 4.66423 4.67526 4.68413 4.68893 4.71044 4.72433 4.72928 4.74064 4.74538 4.75758 4.77120 4.80134 4.81384 4.82465 4.86313 4.87923 4.88596 4.91422 4.92845 4.94220 4.96821 4.99532 5.01377 5.02393 5.04097 5.05483 5.07156 5.09099 5.10147 5.10587 5.11178 5.12807 5.14866 5.15753 5.17589 5.19004 5.19526 5.21047 5.22197 5.23588 5.24261 5.26274 5.26679 5.28799 5.30418 5.32021 5.32327 5.34585 5.36755 5.37707 5.38263 5.38656 5.39768 5.42445 5.43808 5.45006 5.45636 5.46282 5.47794 5.49961 5.51493 5.53757 5.55316 5.56985 5.58387 5.59091 5.59401 5.61253 5.62366 5.63589 5.66774 5.68493 5.71171 5.73743 5.74075 5.75876 5.77232 5.78345 5.79556 5.81461 5.84309 5.88290 5.90877 5.95546 6.08654 6.42947 6.46059 6.50377 6.52124 6.55105 6.57469 6.65118 6.65246 6.65877 6.66401 6.67671 6.68482 6.71364 6.73575 6.75040 6.76817 6.83086 6.86485 6.88440 6.88601 6.92243 6.94383 6.97636 6.97998 6.98256 6.98732 7.00117 7.01452 7.03895 7.04557 7.09094 7.09997 7.11720 7.13808 7.17031 7.24409 7.34269 7.36949 7.41858 7.45297 7.46711 7.66621 8.02352 8.05744 14.33478 14.34739 14.36927 14.37130 14.38483 14.39528 14.39568 14.39755 14.40591 14.40825 14.41340 14.42082 14.43043 14.43518 14.45008 14.45889 14.47134 14.48258 14.49675 14.51338 14.57272 14.64745 14.65309 14.65544 14.65924 14.66480 14.69007 14.80521 14.85232 14.96191 14.99852 15.02967 15.05034 15.06398 15.07557 15.99390 19.34483 19.35377 19.36604 19.36783 19.37597 19.39721 19.41522 19.42707 19.44675 19.46804 19.52731 19.58627 19.59903 19.63677 19.65782 49.96838 49.99115 50.01786 50.03647 50.04833 50.06236 50.15213 66.99301 67.06590 67.09072 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.808905 0.555014 0.555592 0.308241 -0.646107 0.349927 -1.024210 0.585469 0.269561 0.275427 -0.642725 0.341880 -0.669346 0.428548 0.235962 -0.729556 0.238290 0.484479 -0.695809 0.406371 0.319806 1.207085 -0.445908 -0.448513 -0.450572 -0.00000 2.8653 -0.5557 0.0716 2.9196 -79.7229 -70.7771 -51.9602 0.3868 -3.4952 3.7686 -12.2362 -3.2904 15.5266 0.3868 -3.4952 3.7686 43.4349 -25.4284 26.2371 -17.5954 4.1716 -28.7255 4.5562 2.8765 11.6778 4.5341 -1522.4528 -853.9314 -423.8391 -37.1474 -124.3881 14.3397 -42.0822 7.4224 53.6368 -415.5566 -287.3986 -238.6750 35.9215 1.1816 9.5891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0761119 RMSD=2.368e-09 Dipole=0.8962119,0.2719863,-0.6650059 Quadrupole=-5.7940424,8.3639398,-2.5698974,-5.7174676,4.6309914,-4.0602015 PG=C01 [X(B1F3H14O7)] 0 0.4989300961 2.1336430397 0.4921018263 0 0.8880922205 1.5633533826 1.2641185506 0 1.2170553048 2.2347077014 -0.2446353452 0 0.4110223234 0.231461313 2.5887420625 0 1.7809362554 -1.6342001374 0.6177880998 0 0.8198939834 -1.7693801986 0.4832123513 0 -1.470357257 0.6629742382 -0.2879708422 0 -0.30568113 1.61475514 0.1430214704 0 2.1484609172 -2.4875320846 0.8700138134 0 -2.2992252424 1.1300655676 -0.441038693 0 1.2845604734 0.551735228 2.3060966972 0 1.68207712 -0.2150778899 1.8481772938 0 -0.384500147 -0.3963508949 -2.6837311783 0 -0.8386745008 -0.0726984011 -1.8820470102 0 -0.8167691037 -1.2283405392 -2.9005379758 0 2.3311141991 2.1905038015 -1.2219019138 0 2.4281857023 2.8020797175 -1.9568955958 0 2.3956677441 1.2505363704 -1.5719068882 0 2.2504167781 -0.3156196519 -1.9081213909 0 1.3521488936 -0.4459999647 -2.2828861509 0 2.2695059643 -0.8491821881 -1.0957199977 0 -1.7242212762 -0.4947048409 0.626043959 0 -0.8600681279 -1.5487059011 0.1881845279 0 -1.3484966102 -0.1474640115 1.9462767666 0 -3.0478912979 -0.8688730496 0.5544027243