Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF29 gas EM64L-G16RevC.01 24-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:.1806,1.933,1.539;.8907,1.3843,2.055;.5142,2.0854,.5841;2.0679,-.2488,2.066;2.2639,-.1395,-1.5715;1.559,-.6355,-2.066;-1.8226,.5274,1.1589;-.69,1.365,1.4392;3.024,-.0761,-2.1538;-2.6994,.895,1.2886;1.9247,.5345,2.6708;1.7039,.1833,3.536;2.072,-1.4206,.9529;1.1356,-1.623,.8308;2.3402,-1.033,.1031;.8499,2.1175,-.9107;1.4543,1.382,-1.1477;.0177,1.8966,-1.3429;.2248,-1.3301,-2.7462;.0952,-2.2317,-2.4419;-.5123,-.8365,-2.352;-1.7918,-.475,.0884;-.7118,-1.3372,.3382;-2.9788,-1.1587,.0093;-1.5325,.1654,-1.168; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071796/Gau-35224.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071796/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF29/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/ CONF29 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 R26 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 11 13 6 9 15 17 19 8 10 22 12 14 15 17 18 20 21 25 23 24 25 1.0352 1.0229 1.0443 1.4733 1.5324 1.0 1.6162 0.9937 0.9595 1.8996 1.7748 1.6508 1.4363 0.9595 1.4669 0.9596 0.9658 0.9719 0.981 0.9634 0.9604 0.9708 1.8564 1.4043 1.3721 1.4339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 4 4 14 5 3 3 17 6 6 20 19 7 7 7 23 23 24 21 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 21 22 22 22 22 22 22 25 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 13 17 18 18 20 21 21 25 23 24 25 24 25 25 22 108.6949 109.3437 105.2903 107.0319 103.4324 102.8949 122.2937 116.7171 102.1829 118.0818 121.6305 112.3126 107.4285 115.2465 106.9477 103.6812 108.2836 103.9213 161.3461 110.793 104.0954 104.5917 111.9314 103.4403 104.2553 161.9289 107.8152 111.3729 109.7565 111.6929 106.9144 109.1763 114.6583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 11 5 1 5 1 1 11 5 1 5 2 3 4 6 8 17 2 3 4 6 8 17 11 16 13 19 7 16 11 16 13 19 7 16 5 13 3 7 5 2 5 13 3 7 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.7036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.0279 170.9514 171.5898 173.4916 178.153 181.1064 170.9461 184.379 177.5901 181.4781 191.5538 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 15 15 9 9 15 15 17 17 2 2 12 12 6 9 17 8 8 8 10 10 10 4 14 6 20 19 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 5 5 5 7 7 7 7 7 7 13 13 19 19 21 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 15 15 15 22 22 22 22 22 22 15 15 21 21 25 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 3 18 20 21 20 21 20 21 14 15 14 15 13 13 13 23 24 25 23 24 25 5 5 25 25 22 21 21 21 136.951 -77.9493 -108.1912 36.9085 -52.2103 -170.6952 60.5802 -57.9048 23.0654 133.0615 -91.6111 18.385 106.5394 -1.735 -137.395 114.3306 0.6713 -107.6031 104.7005 -145.0157 -27.7917 82.4921 -132.1979 -21.9141 -47.645 60.6495 74.502 -177.2036 -54.6782 -175.1552 51.9577 56.8268 179.6935 -59.2854 -154.9202 -32.0536 88.9676 -84.0926 25.6946 -27.8804 89.3087 -62.4162 145.4826 28.8028 -92.1812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 818.8447772353 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= 1.52D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 35 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00112 0.00244 0.00357 0.00447 0.00571 0.00697 0.01011 0.01116 0.01610 0.01814 0.02070 0.02110 0.02512 0.02823 0.02871 0.03310 0.03449 0.03820 0.04094 0.04469 0.04637 0.04746 0.05559 0.05648 0.06054 0.06121 0.06442 0.07374 0.07754 0.07830 0.08433 0.08935 0.09041 0.09713 0.09934 0.10368 0.10570 0.11431 0.11480 0.11973 0.12537 0.12953 0.13746 0.14763 0.15696 0.17919 0.19945 0.21240 0.21754 0.31287 0.33753 0.38816 0.39618 0.41152 0.42163 0.46943 0.46984 0.48554 0.49510 0.51753 0.52324 0.53684 0.54912 0.55512 0.55579 0.55695 0.56314 0.87292 -8.43625076e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 1.93295 1.94446 1.96020 2.88172 2.88921 1.88753 3.09938 1.87462 1.81838 3.56796 3.49090 3.21264 2.78780 1.81596 2.76521 1.81629 1.83717 1.84115 1.85000 1.83768 1.81989 1.84118 3.45246 2.68151 2.60403 2.76025 1.89177 1.91086 1.81685 1.87265 1.76678 1.80053 2.18808 2.12458 1.65098 2.09704 2.15981 1.94238 1.83029 2.17133 1.89363 1.92098 1.96739 1.82815 2.83564 2.00101 1.78630 1.81752 2.03911 1.82639 1.82839 2.82453 1.90724 1.94596 1.90846 1.95338 1.84111 1.90444 1.93217 2.96741 3.07897 2.90846 2.90375 3.00378 3.09582 3.15432 2.92486 3.16852 3.11634 3.19910 3.46811 2.18218 -1.46367 -2.11669 0.52064 -0.96876 3.13961 0.95295 -1.22186 0.25577 2.16572 -1.73018 0.17977 1.96161 0.12572 -2.24753 2.19977 0.18607 -1.64981 1.71410 -2.60675 -0.64057 1.32176 -2.30582 -0.34350 -0.73460 1.24462 1.59131 -2.71265 -0.99946 -3.10847 0.82285 1.12806 -2.98658 -0.87908 -2.44419 -0.27565 1.83186 -1.58558 0.50285 -0.24148 1.91324 -1.52865 2.59282 0.54362 -1.55776 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00004 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00004 0.00005 0.00001 0.00023 -0.00023 -0.00010 0.00039 0.00000 -0.00002 0.00018 -0.00017 -0.00016 -0.00002 0.00002 -0.00009 -0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00000 0.00006 -0.00073 -0.00005 -0.00005 0.00017 -0.00006 0.00022 -0.00002 0.00006 0.00002 -0.00005 0.00022 -0.00005 -0.00022 0.00022 0.00001 -0.00019 -0.00025 -0.00001 0.00005 0.00023 0.00030 0.00005 -0.00020 0.00021 0.00005 -0.00001 0.00029 0.00007 0.00007 0.00009 0.00004 0.00003 0.00002 0.00004 -0.00007 -0.00008 0.00008 0.00009 0.00014 -0.00009 0.00022 -0.00019 0.00003 -0.00005 0.00018 -0.00023 -0.00030 0.00014 -0.00006 0.00036 0.00030 0.00032 0.00025 0.00001 0.00019 0.00007 0.00025 0.00024 0.00036 -0.00003 0.00008 -0.00035 -0.00047 -0.00036 -0.00048 -0.00034 -0.00046 -0.00060 -0.00028 -0.00100 -0.00067 -0.00079 -0.00047 -0.00015 0.00018 -0.00028 0.00005 0.00030 0.00006 0.00020 -0.00037 -0.00026 -0.00032 -0.00023 -0.00012 -0.00018 -0.00027 0.00020 0.00251 0.00290 -0.00226 0.00021 0.00019 0.00022 -0.00002 0.00002 -0.00002 0.00009 -0.00009 0.00001 0.00006 -0.00000 0.00000 0.00004 0.00002 -0.00012 -0.00006 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00005 -0.00002 -0.00001 0.00005 -0.00004 0.00008 -0.00001 0.00010 -0.00002 0.00007 -0.00011 -0.00001 -0.00001 -0.00010 0.00007 0.00002 -0.00019 -0.00003 -0.00006 -0.00000 -0.00002 -0.00014 -0.00006 0.00009 0.00001 0.00001 0.00005 0.00000 0.00004 -0.00005 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00006 0.00005 -0.00011 -0.00002 0.00016 0.00008 0.00002 0.00005 0.00019 0.00009 0.00010 0.00018 0.00005 0.00026 0.00013 0.00015 0.00038 0.00026 0.00048 -0.00012 -0.00008 -0.00013 -0.00009 0.00009 0.00001 -0.00007 -0.00014 -0.00001 -0.00009 0.00018 0.00018 0.00007 0.00007 0.00008 0.00008 -0.00001 -0.00006 -0.00030 -0.00034 0.00016 0.00004 0.00015 -0.00013 -0.00016 -0.00013 -0.00021 -0.00024 -0.00021 -0.00009 -0.00018 -0.00008 -0.00005 -0.00003 0.00002 0.00006 0.00003 -0.00006 0.00007 -0.00001 0.00032 -0.00032 -0.00009 0.00046 0.00000 -0.00002 0.00023 -0.00015 -0.00028 -0.00008 0.00002 -0.00009 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 -0.00000 0.00005 -0.00075 0.00000 -0.00007 0.00016 -0.00001 0.00018 0.00006 0.00004 0.00012 -0.00007 0.00029 -0.00016 -0.00023 0.00021 -0.00008 -0.00013 -0.00024 -0.00020 0.00002 0.00017 0.00029 0.00003 -0.00034 0.00015 0.00014 -0.00000 0.00029 0.00012 0.00007 0.00014 -0.00001 0.00003 0.00003 0.00005 -0.00005 -0.00005 0.00010 0.00012 0.00008 -0.00003 0.00011 -0.00021 0.00019 0.00002 0.00020 -0.00017 -0.00011 0.00023 0.00003 0.00054 0.00035 0.00058 0.00038 0.00017 0.00057 0.00033 0.00073 0.00012 0.00027 -0.00016 -0.00000 -0.00026 -0.00046 -0.00042 -0.00062 -0.00035 -0.00055 -0.00042 -0.00009 -0.00093 -0.00060 -0.00071 -0.00038 -0.00017 0.00011 -0.00057 -0.00029 0.00047 0.00011 0.00036 -0.00050 -0.00042 -0.00045 -0.00044 -0.00036 -0.00039 -0.00036 0.00002 0.00242 0.00285 -0.00229 0.00023 0.00025 0.00025 1.93289 1.94453 1.96019 2.88205 2.88889 1.88744 3.09984 1.87463 1.81836 3.56818 3.49075 3.21236 2.78772 1.81598 2.76512 1.81628 1.83713 1.84113 1.85001 1.83767 1.81988 1.84122 3.45171 2.68152 2.60396 2.76041 1.89176 1.91103 1.81691 1.87269 1.76689 1.80046 2.18837 2.12442 1.65075 2.09725 2.15973 1.94226 1.83005 2.17113 1.89364 1.92115 1.96768 1.82818 2.83530 2.00116 1.78644 1.81752 2.03940 1.82652 1.82846 2.82466 1.90723 1.94599 1.90849 1.95343 1.84106 1.90439 1.93227 2.96753 3.07905 2.90843 2.90386 3.00358 3.09600 3.15434 2.92505 3.16834 3.11623 3.19933 3.46814 2.18272 -1.46332 -2.11612 0.52102 -0.96860 3.14018 0.95328 -1.22113 0.25588 2.16599 -1.73033 0.17977 1.96134 0.12526 -2.24795 2.19915 0.18572 -1.65036 1.71368 -2.60685 -0.64150 1.32116 -2.30653 -0.34388 -0.73477 1.24474 1.59073 -2.71294 -0.99899 -3.10836 0.82321 1.12755 -2.98700 -0.87953 -2.44464 -0.27600 1.83147 -1.58594 0.50287 -0.23906 1.91608 -1.53094 2.59305 0.54387 -1.55751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.001657 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.170055e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 11 13 6 9 15 17 19 8 10 22 12 14 15 17 18 20 21 25 23 24 25 1.0229 1.029 1.0373 1.5249 1.5289 0.9988 1.6401 0.992 0.9622 1.8881 1.8473 1.7001 1.4752 0.961 1.4633 0.9611 0.9722 0.9743 0.979 0.9725 0.963 0.9743 1.827 1.419 1.378 1.4607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 4 4 14 5 3 3 17 6 6 20 19 7 7 7 23 23 24 21 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 21 22 22 22 22 22 22 25 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 13 17 18 18 20 21 21 25 23 24 25 24 25 25 22 108.3903 109.4839 104.0981 107.2949 101.2289 103.163 125.3678 121.7293 94.5942 120.1516 123.7479 111.2903 104.8678 124.408 108.4968 110.064 112.7229 104.7452 162.47 114.6496 102.3476 104.1365 116.8325 104.6446 104.7592 161.8335 109.2767 111.4954 109.3469 111.9203 105.4877 109.1165 110.7051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 5 1 5 1 1 11 5 1 2 3 4 6 8 17 2 3 4 6 8 11 16 13 19 7 16 11 16 13 19 7 5 13 3 7 5 2 5 13 3 7 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.02 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.412 166.6426 166.3724 172.1042 177.3772 180.7291 167.5819 181.5426 178.553 183.2947 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 15 15 9 9 15 15 17 17 2 2 12 12 6 9 17 8 8 8 10 10 10 4 14 6 20 19 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 5 5 5 7 7 7 7 7 7 13 13 19 19 21 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 15 15 15 22 22 22 22 22 22 15 15 21 21 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 3 18 20 21 20 21 20 21 14 15 14 15 13 13 13 23 24 25 23 24 25 5 5 25 25 22 21 21 125.0299 -83.862 -121.2777 29.8304 -55.5061 179.8865 54.6 -70.0074 14.6543 124.0863 -99.1318 10.3003 112.3919 7.2032 -128.7737 126.0377 10.6612 -94.5274 98.2108 -149.356 -36.7019 75.7313 -132.114 -19.6808 -42.0897 71.3117 91.1752 -155.4233 -57.2647 -178.102 47.1458 64.6328 -171.1185 -50.3673 -140.042 -15.7933 104.9579 -90.8469 28.811 -13.8361 109.6203 -87.5852 148.5574 31.1468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0261806454 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:.1806,1.933,1.539;.8907,1.3843,2.055;.5142,2.0854,.5841;2.0679,-.2489,2.066;2.2639,-.1395,-1.5715;1.559,-.6355,-2.066;-1.8226,.5274,1.1589;-.69,1.365,1.4392;3.0239,-.0761,-2.1538;-2.6994,.895,1.2886;1.9247,.5345,2.6708;1.7039,.1833,3.536;2.072,-1.4206,.9529;1.1356,-1.623,.8308;2.3402,-1.033,.1031;.8499,2.1175,-.9107;1.4543,1.382,-1.1477;.0177,1.8966,-1.3429;.2248,-1.3301,-2.7462;.0952,-2.2317,-2.4419;-.5123,-.8365,-2.352;-1.7918,-.475,.0884;-.7118,-1.3372,.3382;-2.9788,-1.1588,.0093;-1.5325,.1654,-1.168; 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0.000000 1.022873 0.000000 1.028963 1.664072 0.000000 2.905306 2.026029 3.107783 0.000000 4.451030 4.376587 3.681980 3.775382 0.000000 4.814000 4.850806 4.066479 4.307080 0.992008 0.000000 2.505797 3.019700 2.857351 4.031040 5.062466 4.932283 0.000000 1.037296 1.682273 1.629330 3.200614 4.630489 4.789462 1.475240 0.000000 5.257224 5.146697 4.446874 4.450028 0.962246 1.574025 6.014673 5.525353 0.000000 3.130591 3.728442 3.565165 4.896130 5.973334 5.799424 0.960967 2.126955 6.920415 0.000000 2.538485 1.524942 2.946492 0.998840 4.442993 5.037810 4.116186 3.037738 5.097009 4.888261 0.000000 3.220807 2.214882 3.795317 1.590789 5.303705 5.868106 4.576874 3.612187 5.943283 5.262097 0.961140 0.000000 3.747326 3.182638 3.642716 1.640120 2.832374 3.128255 4.116132 3.748255 3.542126 5.051469 2.621900 3.155928 0.000000 3.629513 3.253370 3.573084 2.174672 3.066540 3.084774 3.415479 3.367335 3.903825 4.327383 3.052430 3.559698 0.972189 0.000000 3.901960 3.475427 3.536325 2.207656 1.888082 2.297473 4.437945 4.004100 2.567874 5.396971 3.097015 3.794538 0.974294 1.541611 0.000000 2.542240 3.064066 1.528905 3.925987 2.796919 3.095705 3.616140 2.850553 3.462168 4.338903 4.044966 4.977462 3.915870 3.845491 3.445086 0.000000 3.089163 3.338043 2.131771 3.665658 1.847303 2.287188 4.102472 3.404653 2.491607 4.927348 3.972467 4.924755 3.396099 3.461241 2.745200 0.978977 0.000000 2.835185 3.476560 1.979671 4.324098 3.020883 3.002147 3.151409 2.788003 3.773748 3.816772 4.539368 5.427244 4.084361 3.785969 3.670357 0.972456 1.539185 0.000000 5.463617 5.670320 4.819666 5.306684 2.674177 1.700057 4.768683 5.122522 3.210444 5.487167 6.056270 6.817923 3.999851 3.547076 3.456258 3.894997 3.408439 3.360669 0.000000 5.892150 6.005177 5.374079 5.425826 3.234323 2.301235 4.947151 5.458241 3.768219 5.647028 6.253334 6.922324 3.976668 3.439864 3.590861 4.641815 4.148018 4.102909 0.963043 0.000000 4.862328 5.196045 4.269686 5.135512 2.997782 2.162640 3.945631 4.416196 3.703150 4.604064 5.788335 6.549367 4.016855 3.420781 3.601450 3.447149 3.193311 2.742336 0.974308 1.534538 0.000000 3.482718 3.903829 3.469078 4.382483 4.490629 4.099168 1.463288 2.591531 5.432583 2.021339 4.768772 5.313790 3.889515 3.024864 4.070179 3.665824 3.923372 2.968017 3.551249 3.632747 2.712621 0.000000 3.785727 3.847729 3.767416 3.630871 3.908080 3.535051 2.350686 3.075809 4.832955 3.104161 4.257755 4.747515 2.786347 1.831134 3.090332 3.955653 3.884640 3.463916 3.161228 2.995893 2.639730 1.418997 0.000000 4.716263 5.175478 4.766781 5.641994 5.659606 5.116772 2.349002 3.745404 6.568593 2.367576 6.031494 6.482464 5.065250 4.130924 5.287260 4.905904 5.192006 4.100395 4.171194 4.082483 3.331741 1.377994 2.317835 0.000000 3.606756 4.188740 3.185229 4.774875 3.788717 3.327187 2.385563 2.983661 4.655364 2.934315 5.167358 5.898464 4.180533 3.484828 4.013540 2.788560 3.061531 1.894629 2.769414 3.206743 1.826961 1.460662 2.292166 2.313165 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:1.4937,-1.727,1.1311;2.1822,-1.6181,.3825;1.3576,-.8124,1.5825;2.6388,-.4784,-1.2292;1.1335,2.6301,.2955;.1718,2.7881,.1105;-.7995,-2.0472,.1731;.567,-1.946,.7197;1.5374,3.4874,.4625;-1.354,-2.7997,.396;3.1238,-1.204,-.7433;3.4953,-1.8092,-1.3909;1.6099,.6999,-1.7219;.697,.3655,-1.7255;1.5923,1.4621,-1.1152;.8415,.5251,2.1139;1.1022,1.304,1.5813;-.1174,.4496,1.9708;-1.5032,2.6582,-.1494;-1.8006,2.6367,-1.0652;-1.7412,1.7843,.2094;-1.6058,-.8908,-.2193;-.9829,-.2348,-1.3126;-2.9029,-1.2546,-.5089;-1.6139,.0848,.8677; 0.7354564 0.6087071 0.4705648 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= 1.54D-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 1.07665546e+00 3.24003765e-01 1.47933395e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 0.001447168 0.001706035 0.000582553 -0.001892255 0.001741989 -0.001286346 0.000037226 -0.000079451 0.001991860 0.000378797 -0.001162447 0.000289271 0.000228524 0.000853134 0.003605390 -0.000337292 -0.000895377 -0.001808634 0.000112556 0.002228915 0.002502057 -0.000177617 -0.000746134 -0.000439013 0.002660418 -0.000000162 -0.001972327 -0.001879971 -0.000481792 -0.000019656 0.001214278 0.001075621 0.000613800 0.000712928 -0.000808992 0.003215895 0.002522318 0.000210731 0.001714690 -0.005334094 -0.001127705 -0.001322137 0.000681636 0.000632854 -0.003129651 0.001091163 0.001773875 0.000725707 0.001058643 -0.000978807 -0.000856741 -0.003764169 -0.001400631 -0.002114239 0.001991056 0.000798862 -0.001027213 -0.000879581 -0.003510688 0.000199396 -0.004094591 0.002049531 0.002327457 -0.003015474 0.001879960 0.003260521 0.009612922 -0.005672420 0.001435485 -0.007014698 -0.003196949 -0.000301440 0.004640109 0.005110047 -0.008186684 0.009612922 0.002651853 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.032925533001 -860.032926138575 -0.000000605574 -860.032926129849 0.000000008726 -860.032926151510 -0.000000021661 -860.032926151627 -0.000000000117 -860.032926151649 -0.000000000022 -860.032926152 6 8.574108546578e+02 -3.680234616812e+03 1.142772370056e+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) PT16635.599S Mon Apr 24 22:47:48 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 -0.693974 0.506150 0.438764 0.407354 -0.783708 0.433972 -0.814450 0.494483 0.306874 0.300645 -0.684814 0.277220 -0.554181 0.279504 0.330143 -0.595962 0.387478 0.272098 -0.557243 0.263479 0.290986 0.973449 -0.473833 -0.345926 -0.458509 -0.00000 -24.65321 -24.64705 -24.63426 -19.19278 -19.16065 -19.15382 -19.15137 -19.15048 -19.14177 -19.13419 -6.86140 -1.20110 -1.15859 -1.15517 -1.10047 -1.05490 -1.04564 -1.04017 -1.03415 -1.02564 -1.01988 -0.60732 -0.59283 -0.58847 -0.57765 -0.57026 -0.56095 -0.55865 -0.54927 -0.52832 -0.50484 -0.49919 -0.46734 -0.46020 -0.43857 -0.43230 -0.42415 -0.42048 -0.41408 -0.40877 -0.39391 -0.39329 -0.38910 -0.36993 -0.36478 -0.35656 -0.35460 -0.34855 -0.34517 -0.33863 -0.33258 -0.01916 0.00156 0.01522 0.02535 0.04046 0.06174 0.06907 0.08165 0.08659 0.09894 0.11216 0.11459 0.12173 0.13249 0.13595 0.13849 0.14026 0.14445 0.16021 0.16937 0.17283 0.17959 0.18279 0.18746 0.20531 0.20752 0.21872 0.22107 0.22659 0.23042 0.23242 0.23415 0.24262 0.24751 0.25337 0.25618 0.25852 0.26917 0.27850 0.28758 0.28907 0.29445 0.30717 0.30821 0.31557 0.31863 0.32848 0.33975 0.34507 0.36341 0.36539 0.37287 0.39301 0.41376 0.42511 0.43779 0.43891 0.45465 0.46402 0.47624 0.48306 0.49465 0.51018 0.51783 0.52832 0.53143 0.53920 0.54250 0.56260 0.57075 0.58720 0.59387 0.60005 0.60689 0.62775 0.64586 0.64965 0.65633 0.67444 0.75716 0.90936 0.92214 0.93704 0.94778 0.95851 0.96229 0.97146 0.97695 0.98373 0.99427 1.00022 1.01539 1.03540 1.04501 1.05194 1.05960 1.06523 1.07766 1.08252 1.08768 1.09775 1.11828 1.17514 1.19632 1.22894 1.24155 1.25356 1.27067 1.27242 1.30213 1.31204 1.33721 1.33951 1.34759 1.35342 1.35950 1.37480 1.38888 1.39136 1.39547 1.40347 1.41129 1.42313 1.44332 1.45207 1.47176 1.47643 1.48901 1.49447 1.50768 1.52380 1.53479 1.55276 1.56656 1.57966 1.58507 1.59767 1.62440 1.64306 1.66309 1.68633 1.70244 1.73742 1.74810 1.76178 1.78551 1.82224 1.84345 1.87204 1.96751 2.00408 2.01207 2.03839 2.04945 2.07257 2.07711 2.13432 2.14796 2.17525 2.20453 2.23880 2.25287 2.26266 2.29509 2.29872 2.33151 2.36218 2.37275 2.40961 2.43195 2.47457 2.50536 2.52553 2.58792 2.60289 2.64301 2.67092 2.70137 2.71511 2.73511 2.74998 2.78746 2.83256 2.87905 3.04934 3.06920 3.08484 3.10456 3.10873 3.11562 3.12109 3.13802 3.14434 3.15590 3.16817 3.20674 3.23189 3.25251 3.27329 3.28875 3.30291 3.31902 3.34057 3.35746 3.49013 3.56673 3.64912 3.66770 3.67146 3.71901 3.75030 3.78309 3.80302 3.80630 3.81588 3.82616 3.84419 3.85268 3.86529 3.87857 3.87999 3.88467 3.89211 3.90192 3.92303 3.93956 3.94469 3.98267 4.09193 4.22814 4.23604 4.36570 4.64409 4.67628 4.93771 4.95908 4.98107 4.99431 5.00231 5.02531 5.09340 5.24020 5.33073 5.37476 5.39157 5.40227 5.46143 5.54122 5.60724 5.62872 5.64129 5.65052 5.70108 5.72182 5.78248 6.32136 6.33615 6.38151 6.41820 6.44276 6.46016 6.54464 6.62079 6.67680 14.54714 49.83986 49.87004 49.88851 49.89819 49.91743 49.93410 49.93529 66.84287 66.84852 66.85138 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 -0.629287 0.480045 0.420138 0.394714 -0.770516 0.413038 -0.827051 0.491470 0.315898 0.316280 -0.688676 0.289263 -0.572140 0.272792 0.337611 -0.585882 0.374596 0.276462 -0.563408 0.267422 0.286224 0.965056 -0.444179 -0.345965 -0.473905 -0.00000 1.26581955e+00 2.29688214e-01 -1.18801686e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2174 0.5838 -0.3020 3.2838 -73.4386 -51.2863 -73.0327 -1.5862 -3.4790 -0.4617 -7.5194 14.6329 -7.1135 -1.5862 -3.4790 -0.4617 28.7923 9.0764 -10.8058 21.1491 -0.5923 -12.4288 -6.9697 -2.9684 -5.8749 29.0796 -1379.8367 -875.1940 -589.2986 -72.2041 -53.3740 112.4469 -0.8906 -15.1699 8.1329 -328.6751 -291.5448 -253.4087 26.2162 -4.5661 -34.8333 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0329262 7.401E-9 1.446E-5 -1.1718553,-5.0281958,6.200051,-4.5992861,-5.6161204,3.427342 C01 [X(B1F3H14O7)] 1.1863489 0.2084529 0.4672187 -0.000018354 -0.000027626 0.000001625 -0.000015170 0.000021904 -0.000009474 0.000014862 0.000007535 -0.000022360 -0.000005990 0.000002314 0.000012804 -0.000006449 -0.000032117 0.000004217 -0.000002291 0.000006432 -0.000019714 0.000007178 -0.000001218 0.000000514 0.000005281 0.000003319 0.000013210 -0.000007147 0.000011356 -0.000007727 -0.000003319 0.000000125 0.000001254 0.000035060 -0.000011583 -0.000005191 -0.000010981 0.000000764 0.000004770 -0.000015180 0.000002786 -0.000018124 0.000004403 -0.000001635 -0.000006285 0.000017874 0.000001848 0.000016619 -0.000019285 -0.000015776 0.000013948 0.000000620 0.000008916 0.000007874 0.000005703 0.000010556 -0.000006833 0.000013335 0.000010670 0.000009592 -0.000000973 -0.000005919 -0.000003407 -0.000005121 0.000002791 0.000005127 -0.000056636 0.000025627 -0.000004535 0.000033028 -0.000026080 0.000010584 0.000019827 0.000004086 0.000007188 0.000009724 0.000000924 -0.000005676 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:.1631,1.9576,1.6002;.8686,1.4537,2.143;.5101,2.0651,.6374;2.0384,-.2003,2.1175;2.3557,-.1586,-1.6443;1.6658,-.6625,-2.1484;-1.8147,.4857,1.1523;-.6832,1.3664,1.4992;3.1465,-.1303,-2.1918;-2.7117,.7364,1.3891;1.9901,.5958,2.7189;2.0286,.2923,3.6301;1.8875,-1.2964,.9069;.9477,-1.4797,.7382;2.2326,-.9683,.0569;.768,2.0095,-.8685;1.4677,1.3808,-1.14;-.0527,1.6114,-1.2055;.2341,-1.3675,-2.7346;.0685,-2.2838,-2.4887;-.4817,-.8627,-2.3078;-1.8037,-.4457,.0238;-.8157,-1.4396,.2464;-3.0489,-.9966,-.1883;-1.3814,.2609,-1.1827; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF29 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:.1631,1.9576,1.6002;.8686,1.4537,2.143;.5101,2.0651,.6374;2.0384,-.2003,2.1175;2.3557,-.1586,-1.6443;1.6658,-.6625,-2.1484;-1.8147,.4857,1.1523;-.6832,1.3664,1.4992;3.1465,-.1303,-2.1918;-2.7117,.7364,1.3891;1.9901,.5958,2.7189;2.0286,.2923,3.6301;1.8875,-1.2964,.9069;.9477,-1.4797,.7382;2.2326,-.9683,.0569;.768,2.0095,-.8685;1.4677,1.3808,-1.14;-.0527,1.6114,-1.2055;.2341,-1.3675,-2.7346;.0685,-2.2838,-2.4887;-.4817,-.8627,-2.3078;-1.8037,-.4457,.0238;-.8157,-1.4396,.2464;-3.0489,-.9966,-.1883;-1.3814,.2609,-1.1827; Optimization 7H2O-BF3/ CONF29 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/CONF29/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 11 13 6 9 15 17 19 8 10 22 12 14 15 17 18 20 21 25 23 24 25 1.0229 1.029 1.0373 1.5249 1.5289 0.9988 1.6401 0.992 0.9622 1.8881 1.8473 1.7001 1.4752 0.961 1.4633 0.9611 0.9722 0.9743 0.979 0.9725 0.963 0.9743 1.827 1.419 1.378 1.4607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 4 4 14 5 3 3 17 6 6 20 19 7 7 7 23 23 24 21 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 21 22 22 22 22 22 22 25 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 13 17 18 18 20 21 21 25 23 24 25 24 25 25 22 108.3903 109.4839 104.0981 107.2949 101.2289 103.163 125.3678 121.7293 94.5942 120.1516 123.7479 111.2903 104.8678 124.408 108.4968 110.064 112.7229 104.7452 162.47 114.6496 102.3476 104.1365 116.8325 104.6446 104.7592 161.8335 109.2767 111.4954 109.3469 111.9203 105.4877 109.1165 110.7051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 11 5 1 5 1 1 11 5 1 5 2 3 4 6 8 17 2 3 4 6 8 17 11 16 13 19 7 16 11 16 13 19 7 16 5 13 3 7 5 2 5 13 3 7 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.02 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.412 166.6426 166.3724 172.1042 177.3772 180.7291 167.5819 181.5426 178.553 183.2947 198.7078 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 15 15 9 9 15 15 17 17 2 2 12 12 6 9 17 8 8 8 10 10 10 4 14 6 20 19 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 5 5 5 7 7 7 7 7 7 13 13 19 19 21 22 22 22 7 7 7 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00042 0.00079 0.00124 0.00191 0.00210 0.00370 0.00442 0.00474 0.00539 0.00610 0.00689 0.00794 0.00826 0.00989 0.01166 0.01185 0.01267 0.01350 0.01517 0.01646 0.01837 0.01874 0.01961 0.02078 0.02121 0.02327 0.02552 0.02755 0.03050 0.03188 0.03530 0.03683 0.04039 0.04372 0.04741 0.05275 0.05495 0.05865 0.06207 0.06482 0.07249 0.07975 0.08652 0.08809 0.09843 0.10237 0.13576 0.14834 0.17533 0.22488 0.26523 0.28246 0.30033 0.33567 0.34629 0.37325 0.40042 0.40874 0.44424 0.46499 0.48660 0.49172 0.49504 0.49677 0.53723 0.53955 0.54299 0.54337 Angle between quadratic step and forces= 75.48 degrees. 1 2 3 0.00154657 0.00000275 0.00000000 0.00000467 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 1.93295 1.94446 1.96020 2.88172 2.88921 1.88753 3.09938 1.87462 1.81838 3.56796 3.49090 3.21264 2.78780 1.81596 2.76521 1.81629 1.83717 1.84115 1.85000 1.83768 1.81989 1.84118 3.45246 2.68151 2.60403 2.76025 1.89177 1.91086 1.81685 1.87265 1.76678 1.80053 2.18808 2.12458 1.65098 2.09704 2.15981 1.94238 1.83029 2.17133 1.89363 1.92098 1.96739 1.82815 2.83564 2.00101 1.78630 1.81752 2.03911 1.82639 1.82839 2.82453 1.90724 1.94596 1.90846 1.95338 1.84111 1.90444 1.93217 2.96741 3.07897 2.90846 2.90375 3.00378 3.09582 3.15432 2.92486 3.16852 3.11634 3.19910 3.46811 2.18218 -1.46367 -2.11669 0.52064 -0.96876 3.13961 0.95295 -1.22186 0.25577 2.16572 -1.73018 0.17977 1.96161 0.12572 -2.24753 2.19977 0.18607 -1.64981 1.71410 -2.60675 -0.64057 1.32176 -2.30582 -0.34350 -0.73460 1.24462 1.59131 -2.71265 -0.99946 -3.10847 0.82285 1.12806 -2.98658 -0.87908 -2.44419 -0.27565 1.83186 -1.58558 0.50285 -0.24148 1.91324 -1.52865 2.59282 0.54362 -1.55776 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00004 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00025 -0.00011 0.00098 -0.00104 -0.00009 0.00069 -0.00001 -0.00000 0.00125 -0.00010 -0.00049 0.00015 0.00000 -0.00009 0.00003 -0.00000 -0.00009 0.00003 -0.00002 -0.00002 0.00004 -0.00099 0.00012 -0.00010 0.00014 0.00013 0.00018 0.00010 -0.00003 0.00116 -0.00046 0.00184 -0.00149 -0.00095 0.00034 -0.00052 0.00012 -0.00057 -0.00151 -0.00026 -0.00015 0.00104 0.00012 -0.00209 0.00018 0.00040 0.00009 0.00114 0.00065 0.00033 0.00058 -0.00014 0.00014 0.00007 0.00006 -0.00008 -0.00006 0.00037 0.00031 0.00049 -0.00005 -0.00010 -0.00037 0.00087 0.00010 0.00014 -0.00001 -0.00013 0.00036 -0.00030 0.00112 0.00071 0.00130 0.00089 0.00155 0.00387 0.00186 0.00418 -0.00013 0.00031 -0.00053 -0.00010 0.00007 -0.00061 -0.00147 -0.00215 -0.00099 -0.00167 0.00000 0.00134 -0.00326 -0.00192 -0.00235 -0.00101 -0.00001 0.00060 -0.00269 -0.00209 0.00285 0.00059 0.00231 -0.00185 -0.00178 -0.00171 -0.00187 -0.00180 -0.00174 -0.00286 -0.00239 0.00640 0.00818 -0.00547 0.00056 0.00074 0.00074 -0.00016 0.00025 -0.00011 0.00098 -0.00104 -0.00009 0.00069 -0.00001 -0.00000 0.00125 -0.00010 -0.00049 0.00015 0.00000 -0.00009 0.00003 -0.00000 -0.00009 0.00003 -0.00002 -0.00002 0.00003 -0.00099 0.00012 -0.00010 0.00014 0.00013 0.00018 0.00010 -0.00004 0.00116 -0.00046 0.00184 -0.00149 -0.00096 0.00034 -0.00052 0.00012 -0.00058 -0.00152 -0.00026 -0.00015 0.00104 0.00012 -0.00209 0.00018 0.00040 0.00009 0.00114 0.00064 0.00033 0.00057 -0.00014 0.00014 0.00007 0.00006 -0.00008 -0.00006 0.00037 0.00031 0.00049 -0.00005 -0.00010 -0.00037 0.00087 0.00010 0.00014 -0.00001 -0.00013 0.00036 -0.00030 0.00112 0.00071 0.00130 0.00089 0.00155 0.00387 0.00186 0.00418 -0.00013 0.00031 -0.00054 -0.00010 0.00007 -0.00061 -0.00147 -0.00215 -0.00099 -0.00167 0.00000 0.00135 -0.00326 -0.00192 -0.00235 -0.00101 -0.00001 0.00060 -0.00269 -0.00209 0.00285 0.00059 0.00231 -0.00185 -0.00178 -0.00171 -0.00187 -0.00180 -0.00174 -0.00286 -0.00239 0.00640 0.00818 -0.00547 0.00056 0.00074 0.00074 1.93279 1.94470 1.96009 2.88270 2.88817 1.88744 3.10007 1.87462 1.81838 3.56921 3.49080 3.21215 2.78795 1.81597 2.76512 1.81632 1.83717 1.84106 1.85003 1.83766 1.81987 1.84121 3.45147 2.68164 2.60393 2.76039 1.89189 1.91104 1.81695 1.87261 1.76793 1.80007 2.18992 2.12309 1.65002 2.09738 2.15929 1.94250 1.82971 2.16981 1.89336 1.92083 1.96843 1.82827 2.83355 2.00119 1.78670 1.81761 2.04025 1.82704 1.82873 2.82510 1.90709 1.94610 1.90853 1.95344 1.84103 1.90438 1.93254 2.96772 3.07946 2.90842 2.90364 3.00341 3.09668 3.15442 2.92499 3.16851 3.11620 3.19946 3.46781 2.18331 -1.46295 -2.11539 0.52153 -0.96722 -3.13971 0.95481 -1.21768 0.25563 2.16602 -1.73071 0.17968 1.96167 0.12511 -2.24900 2.19762 0.18509 -1.65148 1.71411 -2.60541 -0.64383 1.31984 -2.30818 -0.34451 -0.73461 1.24522 1.58862 -2.71474 -0.99661 -3.10788 0.82516 1.12621 -2.98836 -0.88079 -2.44607 -0.27745 1.83012 -1.58843 0.50046 -0.23508 1.92142 -1.53412 2.59338 0.54435 -1.55702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.006475 0.001547 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.880176e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.0450035717 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) -0.0265376251 0.000000 1.022873 0.000000 1.028963 1.664072 0.000000 2.905306 2.026029 3.107783 0.000000 4.451030 4.376587 3.681980 3.775382 0.000000 4.814000 4.850806 4.066479 4.307080 0.992008 0.000000 2.505797 3.019700 2.857351 4.031040 5.062466 4.932283 0.000000 1.037296 1.682273 1.629330 3.200614 4.630489 4.789462 1.475240 0.000000 5.257224 5.146697 4.446874 4.450028 0.962246 1.574025 6.014673 5.525353 0.000000 3.130591 3.728442 3.565165 4.896130 5.973334 5.799424 0.960967 2.126955 6.920415 0.000000 2.538485 1.524942 2.946492 0.998840 4.442993 5.037810 4.116186 3.037738 5.097009 4.888261 0.000000 3.220807 2.214882 3.795317 1.590789 5.303705 5.868106 4.576874 3.612187 5.943283 5.262097 0.961140 0.000000 3.747326 3.182638 3.642716 1.640120 2.832374 3.128255 4.116132 3.748255 3.542126 5.051469 2.621900 3.155928 0.000000 3.629513 3.253370 3.573084 2.174672 3.066540 3.084774 3.415479 3.367335 3.903825 4.327383 3.052430 3.559698 0.972189 0.000000 3.901960 3.475427 3.536325 2.207656 1.888082 2.297473 4.437945 4.004100 2.567874 5.396971 3.097015 3.794538 0.974294 1.541611 0.000000 2.542240 3.064066 1.528905 3.925987 2.796919 3.095705 3.616140 2.850553 3.462168 4.338903 4.044966 4.977462 3.915870 3.845491 3.445086 0.000000 3.089163 3.338043 2.131771 3.665658 1.847303 2.287188 4.102472 3.404653 2.491607 4.927348 3.972467 4.924755 3.396099 3.461241 2.745200 0.978977 0.000000 2.835185 3.476560 1.979671 4.324098 3.020883 3.002147 3.151409 2.788003 3.773748 3.816772 4.539368 5.427244 4.084361 3.785969 3.670357 0.972456 1.539185 0.000000 5.463617 5.670320 4.819666 5.306684 2.674177 1.700057 4.768683 5.122522 3.210444 5.487167 6.056270 6.817923 3.999851 3.547076 3.456258 3.894997 3.408439 3.360669 0.000000 5.892150 6.005177 5.374079 5.425826 3.234323 2.301235 4.947151 5.458241 3.768219 5.647028 6.253334 6.922324 3.976668 3.439864 3.590861 4.641815 4.148018 4.102909 0.963043 0.000000 4.862328 5.196045 4.269686 5.135512 2.997782 2.162640 3.945631 4.416196 3.703150 4.604064 5.788335 6.549367 4.016855 3.420781 3.601450 3.447149 3.193311 2.742336 0.974308 1.534538 0.000000 3.482718 3.903829 3.469078 4.382483 4.490629 4.099168 1.463288 2.591531 5.432583 2.021339 4.768772 5.313790 3.889515 3.024864 4.070179 3.665824 3.923372 2.968017 3.551249 3.632747 2.712621 0.000000 3.785727 3.847729 3.767416 3.630871 3.908080 3.535051 2.350686 3.075809 4.832955 3.104161 4.257755 4.747515 2.786347 1.831134 3.090332 3.955653 3.884640 3.463916 3.161228 2.995893 2.639730 1.418997 0.000000 4.716263 5.175478 4.766781 5.641994 5.659606 5.116772 2.349002 3.745404 6.568593 2.367576 6.031494 6.482464 5.065250 4.130924 5.287260 4.905904 5.192006 4.100395 4.171194 4.082483 3.331741 1.377994 2.317835 0.000000 3.606756 4.188740 3.185229 4.774875 3.788717 3.327187 2.385563 2.983661 4.655364 2.934315 5.167358 5.898464 4.180533 3.484828 4.013540 2.788560 3.061531 1.894629 2.769414 3.206743 1.826961 1.460662 2.292166 2.313165 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:1.4937,-1.727,1.1311;2.1822,-1.6181,.3825;1.3576,-.8124,1.5825;2.6388,-.4784,-1.2292;1.1335,2.6301,.2955;.1718,2.7881,.1105;-.7995,-2.0472,.1731;.567,-1.946,.7197;1.5374,3.4874,.4625;-1.354,-2.7997,.396;3.1238,-1.204,-.7433;3.4953,-1.8092,-1.3909;1.6099,.6999,-1.7219;.697,.3655,-1.7255;1.5923,1.4621,-1.1152;.8415,.5251,2.1139;1.1022,1.304,1.5813;-.1174,.4496,1.9708;-1.5032,2.6582,-.1494;-1.8006,2.6367,-1.0652;-1.7412,1.7843,.2094;-1.6058,-.8908,-.2193;-.9829,-.2348,-1.3126;-2.9029,-1.2546,-.5089;-1.6139,.0848,.8677; 0.7354564 0.6087071 0.4705648 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= 1.54D-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 -860.032926151668 -860.032926152 1 8.574108618647e+02 -3.680234631413e+03 1.142772377450e+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= 3.56D+01 1.08D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.55D+00 1.97D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.64D-02 2.10D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.96D-04 1.13D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 3.34D-07 4.22D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 3.56D-10 1.83D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 3.08D-13 6.45D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 3.07D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.362 -0.190 77.979 -0.252 -0.044 68.413 91.752 1.374 90.620 0.015 0.097 84.306 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5205S Mon Apr 24 22:58:41 2023 -24.65321 -24.64705 -24.63426 -19.19278 -19.16065 -19.15382 -19.15137 -19.15048 -19.14177 -19.13419 -6.86140 -1.20110 -1.15859 -1.15517 -1.10047 -1.05490 -1.04564 -1.04017 -1.03415 -1.02564 -1.01988 -0.60732 -0.59283 -0.58847 -0.57765 -0.57026 -0.56095 -0.55865 -0.54927 -0.52832 -0.50484 -0.49919 -0.46734 -0.46020 -0.43857 -0.43230 -0.42415 -0.42048 -0.41408 -0.40877 -0.39391 -0.39329 -0.38910 -0.36993 -0.36478 -0.35656 -0.35460 -0.34855 -0.34517 -0.33863 -0.33258 -0.01916 0.00156 0.01522 0.02535 0.04046 0.06174 0.06907 0.08165 0.08659 0.09894 0.11216 0.11459 0.12173 0.13249 0.13595 0.13849 0.14026 0.14445 0.16021 0.16937 0.17283 0.17959 0.18279 0.18746 0.20531 0.20752 0.21872 0.22107 0.22659 0.23042 0.23242 0.23415 0.24262 0.24751 0.25337 0.25618 0.25852 0.26917 0.27850 0.28758 0.28907 0.29445 0.30717 0.30821 0.31557 0.31863 0.32848 0.33975 0.34507 0.36341 0.36539 0.37287 0.39301 0.41376 0.42511 0.43779 0.43891 0.45465 0.46402 0.47624 0.48306 0.49465 0.51018 0.51783 0.52832 0.53143 0.53920 0.54250 0.56260 0.57075 0.58720 0.59387 0.60005 0.60689 0.62775 0.64586 0.64965 0.65633 0.67444 0.75716 0.90936 0.92214 0.93704 0.94778 0.95851 0.96229 0.97146 0.97695 0.98373 0.99427 1.00022 1.01539 1.03540 1.04501 1.05194 1.05960 1.06523 1.07766 1.08252 1.08768 1.09775 1.11828 1.17514 1.19632 1.22894 1.24155 1.25356 1.27067 1.27242 1.30213 1.31204 1.33721 1.33951 1.34759 1.35342 1.35950 1.37480 1.38888 1.39136 1.39547 1.40347 1.41129 1.42313 1.44332 1.45207 1.47176 1.47643 1.48901 1.49447 1.50768 1.52380 1.53479 1.55276 1.56656 1.57966 1.58507 1.59767 1.62440 1.64306 1.66309 1.68633 1.70244 1.73742 1.74810 1.76178 1.78551 1.82224 1.84345 1.87204 1.96751 2.00408 2.01207 2.03839 2.04945 2.07257 2.07711 2.13432 2.14796 2.17525 2.20453 2.23880 2.25287 2.26266 2.29509 2.29872 2.33151 2.36218 2.37275 2.40961 2.43195 2.47457 2.50536 2.52553 2.58792 2.60289 2.64301 2.67092 2.70137 2.71511 2.73511 2.74998 2.78746 2.83256 2.87905 3.04934 3.06919 3.08484 3.10456 3.10873 3.11562 3.12109 3.13802 3.14434 3.15590 3.16817 3.20674 3.23189 3.25251 3.27329 3.28875 3.30291 3.31902 3.34057 3.35746 3.49013 3.56673 3.64912 3.66770 3.67146 3.71901 3.75030 3.78309 3.80302 3.80630 3.81588 3.82616 3.84419 3.85268 3.86529 3.87857 3.87999 3.88467 3.89211 3.90192 3.92303 3.93956 3.94469 3.98267 4.09193 4.22814 4.23604 4.36570 4.64409 4.67628 4.93771 4.95908 4.98107 4.99431 5.00231 5.02531 5.09340 5.24020 5.33073 5.37476 5.39157 5.40227 5.46143 5.54122 5.60724 5.62872 5.64129 5.65052 5.70108 5.72182 5.78248 6.32136 6.33615 6.38151 6.41820 6.44276 6.46016 6.54464 6.62079 6.67680 14.54714 49.83986 49.87004 49.88851 49.89819 49.91743 49.93410 49.93529 66.84287 66.84852 66.85138 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 -0.629287 0.480045 0.420138 0.394714 -0.770516 0.413038 -0.827051 0.491470 0.315898 0.316280 -0.688676 0.289263 -0.572139 0.272792 0.337611 -0.585883 0.374596 0.276462 -0.563408 0.267422 0.286224 0.965056 -0.444179 -0.345965 -0.473905 -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 0.762367 -0.041580 -0.510771 -0.004699 0.038263 0.065176 -0.009762 0.965056 -0.444179 -0.345965 -0.473905 -0.00000 1.26581987e+00 2.29687751e-01 -1.18802313e-01 7.93622095e+01 -1.89565899e-01 7.79788825e+01 -2.52403711e-01 -4.37261107e-02 6.84129383e+01 -5.0310 -1.6758 0.0008 0.0010 0.0014 4.5233 40.7764 44.4469 50.4216 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 40.7697 44.4405 50.4191 62.7151 72.6838 78.7576 81.3913 109.4764 152.1206 163.9034 174.8901 181.0212 210.5571 248.0130 258.0612 266.0382 279.9373 294.1165 296.5653 333.5668 344.3802 355.0604 361.8426 390.2621 416.4723 441.3279 487.5401 496.3666 513.5043 528.1661 534.3906 568.2967 627.7000 669.1589 677.9056 723.1723 737.8564 791.4129 859.0882 907.9936 923.8602 959.9387 986.0370 1010.1120 1052.7957 1101.8389 1239.2204 1432.6840 1642.4627 1647.6346 1669.9034 1697.9577 1720.0346 1737.0362 1821.7166 2485.7279 2635.4907 2859.8594 3178.8681 3289.7116 3558.1487 3640.1209 3651.3965 3699.5258 3714.7739 3869.6762 3875.5628 3884.3121 3888.5058 6.8251 5.6000 5.9523 6.1684 5.9764 8.7682 6.2812 6.0752 6.6697 6.8195 5.6918 4.7516 5.1165 1.2993 1.1888 3.5686 4.7571 3.6406 1.6120 1.2124 4.4262 5.3684 5.2697 4.7988 1.1677 1.0872 5.0048 11.4266 1.1584 5.4208 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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 -860.0329262 2.645E-9 1.446E-5 0.1906969 0.2102879 -859.8226383 -859.8216941 -859.8897291 -1.1718516,-5.0281964,6.200048,-4.599288,-5.616119,3.4273415 C01 [X(B1F3H14O7)] 1.186349 0.2084526 0.4672195 -1.1146734 -0.0916495 -0.1495789 -0.0936112 -0.6997575 0.0964598 -0.1547059 0.0929322 -1.1041706 0.7810842 -0.3458208 0.4326525 -0.3967157 0.5307691 -0.2569388 0.4125621 -0.2172874 0.5814128 0.2986446 0.0254269 -0.2542008 0.0334361 0.3223047 -0.0414679 -0.2463858 -0.0250484 1.2487133 0.3061544 0.0178883 0.0383038 0.0347808 0.5837322 0.4558616 0.0351696 0.4184014 0.7331171 -0.8510687 -0.0541398 -0.0679997 -0.0710682 -0.7934623 -0.0073087 -0.1243655 -0.0280086 -0.6890047 0.7346114 0.2699487 0.2261993 0.2638098 0.421899 0.1084937 0.2029626 0.1037705 0.3314985 -0.8539759 -0.1930041 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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:.1631,1.9576,1.6002;.8686,1.4537,2.143;.5101,2.0651,.6374;2.0384,-.2003,2.1175;2.3557,-.1586,-1.6443;1.6658,-.6625,-2.1484;-1.8147,.4857,1.1523;-.6832,1.3664,1.4992;3.1465,-.1303,-2.1918;-2.7117,.7364,1.3891;1.9901,.5958,2.7189;2.0286,.2923,3.6301;1.8875,-1.2964,.9069;.9477,-1.4797,.7382;2.2326,-.9683,.0569;.768,2.0095,-.8685;1.4677,1.3808,-1.14;-.0527,1.6114,-1.2055;.2341,-1.3675,-2.7346;.0685,-2.2838,-2.4887;-.4817,-.8627,-2.3078;-1.8037,-.4457,.0238;-.8157,-1.4396,.2464;-3.0489,-.9966,-.1883;-1.3814,.2609,-1.1827; Gaussian 16 24-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:.1631,1.9576,1.6002;.8686,1.4537,2.143;.5101,2.0651,.6374;2.0384,-.2003,2.1175;2.3557,-.1586,-1.6443;1.6658,-.6625,-2.1484;-1.8147,.4857,1.1523;-.6832,1.3664,1.4992;3.1465,-.1303,-2.1918;-2.7117,.7364,1.3891;1.9901,.5958,2.7189;2.0286,.2923,3.6301;1.8875,-1.2964,.9069;.9477,-1.4797,.7382;2.2326,-.9683,.0569;.768,2.0095,-.8685;1.4677,1.3808,-1.14;-.0527,1.6114,-1.2055;.2341,-1.3675,-2.7346;.0685,-2.2838,-2.4887;-.4817,-.8627,-2.3078;-1.8037,-.4457,.0238;-.8157,-1.4396,.2464;-3.0489,-.9966,-.1883;-1.3814,.2609,-1.1827; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #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/ CONF29 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 51 820.0450035717 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) -0.0265376251 0.000000 1.022873 0.000000 1.028963 1.664072 0.000000 2.905306 2.026029 3.107783 0.000000 4.451030 4.376587 3.681980 3.775382 0.000000 4.814000 4.850806 4.066479 4.307080 0.992008 0.000000 2.505797 3.019700 2.857351 4.031040 5.062466 4.932283 0.000000 1.037296 1.682273 1.629330 3.200614 4.630489 4.789462 1.475240 0.000000 5.257224 5.146697 4.446874 4.450028 0.962246 1.574025 6.014673 5.525353 0.000000 3.130591 3.728442 3.565165 4.896130 5.973334 5.799424 0.960967 2.126955 6.920415 0.000000 2.538485 1.524942 2.946492 0.998840 4.442993 5.037810 4.116186 3.037738 5.097009 4.888261 0.000000 3.220807 2.214882 3.795317 1.590789 5.303705 5.868106 4.576874 3.612187 5.943283 5.262097 0.961140 0.000000 3.747326 3.182638 3.642716 1.640120 2.832374 3.128255 4.116132 3.748255 3.542126 5.051469 2.621900 3.155928 0.000000 3.629513 3.253370 3.573084 2.174672 3.066540 3.084774 3.415479 3.367335 3.903825 4.327383 3.052430 3.559698 0.972189 0.000000 3.901960 3.475427 3.536325 2.207656 1.888082 2.297473 4.437945 4.004100 2.567874 5.396971 3.097015 3.794538 0.974294 1.541611 0.000000 2.542240 3.064066 1.528905 3.925987 2.796919 3.095705 3.616140 2.850553 3.462168 4.338903 4.044966 4.977462 3.915870 3.845491 3.445086 0.000000 3.089163 3.338043 2.131771 3.665658 1.847303 2.287188 4.102472 3.404653 2.491607 4.927348 3.972467 4.924755 3.396099 3.461241 2.745200 0.978977 0.000000 2.835185 3.476560 1.979671 4.324098 3.020883 3.002147 3.151409 2.788003 3.773748 3.816772 4.539368 5.427244 4.084361 3.785969 3.670357 0.972456 1.539185 0.000000 5.463617 5.670320 4.819666 5.306684 2.674177 1.700057 4.768683 5.122522 3.210444 5.487167 6.056270 6.817923 3.999851 3.547076 3.456258 3.894997 3.408439 3.360669 0.000000 5.892150 6.005177 5.374079 5.425826 3.234323 2.301235 4.947151 5.458241 3.768219 5.647028 6.253334 6.922324 3.976668 3.439864 3.590861 4.641815 4.148018 4.102909 0.963043 0.000000 4.862328 5.196045 4.269686 5.135512 2.997782 2.162640 3.945631 4.416196 3.703150 4.604064 5.788335 6.549367 4.016855 3.420781 3.601450 3.447149 3.193311 2.742336 0.974308 1.534538 0.000000 3.482718 3.903829 3.469078 4.382483 4.490629 4.099168 1.463288 2.591531 5.432583 2.021339 4.768772 5.313790 3.889515 3.024864 4.070179 3.665824 3.923372 2.968017 3.551249 3.632747 2.712621 0.000000 3.785727 3.847729 3.767416 3.630871 3.908080 3.535051 2.350686 3.075809 4.832955 3.104161 4.257755 4.747515 2.786347 1.831134 3.090332 3.955653 3.884640 3.463916 3.161228 2.995893 2.639730 1.418997 0.000000 4.716263 5.175478 4.766781 5.641994 5.659606 5.116772 2.349002 3.745404 6.568593 2.367576 6.031494 6.482464 5.065250 4.130924 5.287260 4.905904 5.192006 4.100395 4.171194 4.082483 3.331741 1.377994 2.317835 0.000000 3.606756 4.188740 3.185229 4.774875 3.788717 3.327187 2.385563 2.983661 4.655364 2.934315 5.167358 5.898464 4.180533 3.484828 4.013540 2.788560 3.061531 1.894629 2.769414 3.206743 1.826961 1.460662 2.292166 2.313165 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:1.4937,-1.727,1.1311;2.1822,-1.6181,.3825;1.3576,-.8124,1.5825;2.6388,-.4784,-1.2292;1.1335,2.6301,.2955;.1718,2.7881,.1105;-.7995,-2.0472,.1731;.567,-1.946,.7197;1.5374,3.4874,.4625;-1.354,-2.7997,.396;3.1238,-1.204,-.7433;3.4953,-1.8092,-1.3909;1.6099,.6999,-1.7219;.697,.3655,-1.7255;1.5923,1.4621,-1.1152;.8415,.5251,2.1139;1.1022,1.304,1.5813;-.1174,.4496,1.9708;-1.5032,2.6582,-.1494;-1.8006,2.6367,-1.0652;-1.7412,1.7843,.2094;-1.6058,-.8908,-.2193;-.9829,-.2348,-1.3126;-2.9029,-1.2546,-.5089;-1.6139,.0848,.8677; 0.7354564 0.6087071 0.4705648 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= 1.54D-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 -860.032926151668 -860.032926152 1 8.574108525427e+02 -3.680234630812e+03 1.142772386171e+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. PT58.600S Mon Apr 24 22:58:49 2023 -24.65321 -24.64705 -24.63426 -19.19278 -19.16065 -19.15382 -19.15137 -19.15048 -19.14177 -19.13419 -6.86140 -1.20110 -1.15859 -1.15517 -1.10047 -1.05490 -1.04564 -1.04017 -1.03415 -1.02564 -1.01988 -0.60732 -0.59283 -0.58847 -0.57765 -0.57026 -0.56095 -0.55865 -0.54927 -0.52832 -0.50484 -0.49919 -0.46734 -0.46020 -0.43857 -0.43230 -0.42415 -0.42048 -0.41408 -0.40877 -0.39391 -0.39329 -0.38910 -0.36993 -0.36478 -0.35656 -0.35460 -0.34855 -0.34517 -0.33863 -0.33258 -0.01916 0.00156 0.01522 0.02535 0.04046 0.06174 0.06907 0.08165 0.08659 0.09894 0.11216 0.11459 0.12173 0.13249 0.13595 0.13849 0.14026 0.14445 0.16021 0.16937 0.17283 0.17959 0.18279 0.18746 0.20531 0.20752 0.21872 0.22107 0.22659 0.23042 0.23242 0.23415 0.24262 0.24751 0.25337 0.25618 0.25852 0.26917 0.27850 0.28758 0.28907 0.29445 0.30717 0.30821 0.31557 0.31863 0.32848 0.33975 0.34507 0.36341 0.36539 0.37287 0.39301 0.41376 0.42511 0.43779 0.43891 0.45465 0.46402 0.47624 0.48306 0.49465 0.51018 0.51783 0.52832 0.53143 0.53920 0.54250 0.56260 0.57075 0.58720 0.59387 0.60005 0.60689 0.62775 0.64586 0.64965 0.65633 0.67444 0.75716 0.90936 0.92214 0.93704 0.94778 0.95851 0.96229 0.97146 0.97695 0.98373 0.99427 1.00022 1.01539 1.03540 1.04501 1.05194 1.05960 1.06523 1.07766 1.08252 1.08768 1.09775 1.11828 1.17514 1.19632 1.22894 1.24155 1.25356 1.27067 1.27242 1.30213 1.31204 1.33721 1.33951 1.34759 1.35342 1.35950 1.37480 1.38888 1.39136 1.39547 1.40347 1.41129 1.42313 1.44332 1.45207 1.47176 1.47643 1.48901 1.49447 1.50768 1.52380 1.53479 1.55276 1.56656 1.57966 1.58507 1.59767 1.62440 1.64306 1.66309 1.68633 1.70244 1.73742 1.74810 1.76178 1.78551 1.82224 1.84345 1.87204 1.96751 2.00408 2.01207 2.03839 2.04945 2.07257 2.07711 2.13432 2.14796 2.17525 2.20453 2.23880 2.25287 2.26266 2.29509 2.29872 2.33151 2.36218 2.37275 2.40961 2.43195 2.47457 2.50536 2.52553 2.58792 2.60289 2.64301 2.67092 2.70137 2.71511 2.73511 2.74998 2.78746 2.83256 2.87905 3.04934 3.06920 3.08484 3.10456 3.10873 3.11562 3.12109 3.13802 3.14434 3.15590 3.16817 3.20674 3.23189 3.25251 3.27329 3.28875 3.30291 3.31902 3.34057 3.35746 3.49013 3.56673 3.64912 3.66770 3.67146 3.71901 3.75030 3.78309 3.80302 3.80630 3.81588 3.82616 3.84419 3.85268 3.86529 3.87857 3.87999 3.88467 3.89211 3.90192 3.92303 3.93956 3.94469 3.98267 4.09193 4.22814 4.23604 4.36570 4.64409 4.67628 4.93771 4.95908 4.98107 4.99431 5.00231 5.02531 5.09340 5.24020 5.33073 5.37476 5.39157 5.40227 5.46143 5.54122 5.60724 5.62872 5.64129 5.65052 5.70108 5.72182 5.78248 6.32136 6.33615 6.38151 6.41820 6.44276 6.46016 6.54464 6.62079 6.67680 14.54714 49.83986 49.87004 49.88851 49.89819 49.91743 49.93410 49.93529 66.84287 66.84852 66.85138 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 -0.629287 0.480045 0.420138 0.394714 -0.770517 0.413038 -0.827051 0.491470 0.315898 0.316280 -0.688676 0.289263 -0.572140 0.272792 0.337611 -0.585882 0.374596 0.276462 -0.563408 0.267422 0.286224 0.965056 -0.444179 -0.345965 -0.473905 -0.00000 3.2174 0.5838 -0.3020 3.2838 -73.4386 -51.2863 -73.0327 -1.5863 -3.4790 -0.4617 -7.5194 14.6329 -7.1135 -1.5863 -3.4790 -0.4617 28.7924 9.0765 -10.8058 21.1491 -0.5923 -12.4288 -6.9697 -2.9685 -5.8749 29.0796 -1379.8367 -875.1939 -589.2986 -72.2041 -53.3740 112.4470 -0.8906 -15.1699 8.1329 -328.6751 -291.5448 -253.4087 26.2162 -4.5661 -34.8333 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0329262 RMSD=3.822e-09 Dipole=1.1863489,0.208453,0.4672186 Quadrupole=-1.1718572,-5.0281963,6.2000536,-4.5992869,-5.616123,3.4273429 PG=C01 [X(B1F3H14O7)] 0 0.1631403061 1.9575985613 1.600159039 0 0.8685609255 1.4536810699 2.1430389585 0 0.5101024241 2.0650839051 0.6374396649 0 2.0384446218 -0.2002585431 2.1175437706 0 2.3556808625 -0.1585801256 -1.6442554045 0 1.6657733485 -0.6624972232 -2.148412892 0 -1.8147492845 0.485718382 1.1523416177 0 -0.6831754351 1.3663814364 1.4991940063 0 3.1464735158 -0.1303303476 -2.1917639029 0 -2.7117172607 0.7364349932 1.3890834777 0 1.9900693998 0.595772578 2.7189389642 0 2.0285606384 0.2923373791 3.6301116316 0 1.8874532922 -1.2964147494 0.9069083112 0 0.9477180874 -1.4796684422 0.7381871092 0 2.2326208734 -0.9683186369 0.0569307566 0 0.7680387515 2.0094574623 -0.868523077 0 1.4676770067 1.3808012052 -1.1399896859 0 -0.0527252454 1.6113974723 -1.2055172785 0 0.2341322709 -1.3675020913 -2.7345587885 0 0.0685072994 -2.2837939912 -2.4887365227 0 -0.4816695104 -0.8627482505 -2.307794656 0 -1.8037336018 -0.4457262756 0.0238466295 0 -0.815682633 -1.4395980393 0.2463894742 0 -3.0488706396 -0.9966129193 -0.1883477774 0 -1.3813508955 0.260895691 -1.1827240821 Gaussian 16 24-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=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 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:.1631,1.9576,1.6002;.8686,1.4537,2.143;.5101,2.0651,.6374;2.0384,-.2003,2.1175;2.3557,-.1586,-1.6443;1.6658,-.6625,-2.1484;-1.8147,.4857,1.1523;-.6832,1.3664,1.4992;3.1465,-.1303,-2.1918;-2.7117,.7364,1.3891;1.9901,.5958,2.7189;2.0286,.2923,3.6301;1.8875,-1.2964,.9069;.9477,-1.4797,.7382;2.2326,-.9683,.0569;.768,2.0095,-.8685;1.4677,1.3808,-1.14;-.0527,1.6114,-1.2055;.2341,-1.3675,-2.7346;.0685,-2.2838,-2.4887;-.4817,-.8627,-2.3078;-1.8037,-.4457,.0238;-.8157,-1.4396,.2464;-3.0489,-.9966,-.1883;-1.3814,.2609,-1.1827; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #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/ CONF29 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 51 820.0450035717 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) -0.0265376251 0.000000 1.022873 0.000000 1.028963 1.664072 0.000000 2.905306 2.026029 3.107783 0.000000 4.451030 4.376587 3.681980 3.775382 0.000000 4.814000 4.850806 4.066479 4.307080 0.992008 0.000000 2.505797 3.019700 2.857351 4.031040 5.062466 4.932283 0.000000 1.037296 1.682273 1.629330 3.200614 4.630489 4.789462 1.475240 0.000000 5.257224 5.146697 4.446874 4.450028 0.962246 1.574025 6.014673 5.525353 0.000000 3.130591 3.728442 3.565165 4.896130 5.973334 5.799424 0.960967 2.126955 6.920415 0.000000 2.538485 1.524942 2.946492 0.998840 4.442993 5.037810 4.116186 3.037738 5.097009 4.888261 0.000000 3.220807 2.214882 3.795317 1.590789 5.303705 5.868106 4.576874 3.612187 5.943283 5.262097 0.961140 0.000000 3.747326 3.182638 3.642716 1.640120 2.832374 3.128255 4.116132 3.748255 3.542126 5.051469 2.621900 3.155928 0.000000 3.629513 3.253370 3.573084 2.174672 3.066540 3.084774 3.415479 3.367335 3.903825 4.327383 3.052430 3.559698 0.972189 0.000000 3.901960 3.475427 3.536325 2.207656 1.888082 2.297473 4.437945 4.004100 2.567874 5.396971 3.097015 3.794538 0.974294 1.541611 0.000000 2.542240 3.064066 1.528905 3.925987 2.796919 3.095705 3.616140 2.850553 3.462168 4.338903 4.044966 4.977462 3.915870 3.845491 3.445086 0.000000 3.089163 3.338043 2.131771 3.665658 1.847303 2.287188 4.102472 3.404653 2.491607 4.927348 3.972467 4.924755 3.396099 3.461241 2.745200 0.978977 0.000000 2.835185 3.476560 1.979671 4.324098 3.020883 3.002147 3.151409 2.788003 3.773748 3.816772 4.539368 5.427244 4.084361 3.785969 3.670357 0.972456 1.539185 0.000000 5.463617 5.670320 4.819666 5.306684 2.674177 1.700057 4.768683 5.122522 3.210444 5.487167 6.056270 6.817923 3.999851 3.547076 3.456258 3.894997 3.408439 3.360669 0.000000 5.892150 6.005177 5.374079 5.425826 3.234323 2.301235 4.947151 5.458241 3.768219 5.647028 6.253334 6.922324 3.976668 3.439864 3.590861 4.641815 4.148018 4.102909 0.963043 0.000000 4.862328 5.196045 4.269686 5.135512 2.997782 2.162640 3.945631 4.416196 3.703150 4.604064 5.788335 6.549367 4.016855 3.420781 3.601450 3.447149 3.193311 2.742336 0.974308 1.534538 0.000000 3.482718 3.903829 3.469078 4.382483 4.490629 4.099168 1.463288 2.591531 5.432583 2.021339 4.768772 5.313790 3.889515 3.024864 4.070179 3.665824 3.923372 2.968017 3.551249 3.632747 2.712621 0.000000 3.785727 3.847729 3.767416 3.630871 3.908080 3.535051 2.350686 3.075809 4.832955 3.104161 4.257755 4.747515 2.786347 1.831134 3.090332 3.955653 3.884640 3.463916 3.161228 2.995893 2.639730 1.418997 0.000000 4.716263 5.175478 4.766781 5.641994 5.659606 5.116772 2.349002 3.745404 6.568593 2.367576 6.031494 6.482464 5.065250 4.130924 5.287260 4.905904 5.192006 4.100395 4.171194 4.082483 3.331741 1.377994 2.317835 0.000000 3.606756 4.188740 3.185229 4.774875 3.788717 3.327187 2.385563 2.983661 4.655364 2.934315 5.167358 5.898464 4.180533 3.484828 4.013540 2.788560 3.061531 1.894629 2.769414 3.206743 1.826961 1.460662 2.292166 2.313165 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:1.4937,-1.727,1.1311;2.1822,-1.6181,.3825;1.3576,-.8124,1.5825;2.6388,-.4784,-1.2292;1.1335,2.6301,.2955;.1718,2.7881,.1105;-.7995,-2.0472,.1731;.567,-1.946,.7197;1.5374,3.4874,.4625;-1.354,-2.7997,.396;3.1238,-1.204,-.7433;3.4953,-1.8092,-1.3909;1.6099,.6999,-1.7219;.697,.3655,-1.7255;1.5923,1.4621,-1.1152;.8415,.5251,2.1139;1.1022,1.304,1.5813;-.1174,.4496,1.9708;-1.5032,2.6582,-.1494;-1.8006,2.6367,-1.0652;-1.7412,1.7843,.2094;-1.6058,-.8908,-.2193;-.9829,-.2348,-1.3126;-2.9029,-1.2546,-.5089;-1.6139,.0848,.8677; 0.7354564 0.6087071 0.4705648 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= 1.54D-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 -860.032926151668 -860.032926152 1 8.574108525427e+02 -3.680234630812e+03 1.142772386171e+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 7.6922 161.18 0.0215 0.000 51 52 0.69199 -859.750243231 2 Singlet-A 7.8284 158.38 0.0175 0.000 50 52 0.64078 50 53 -0.25274 50 54 -0.10496 3 Singlet-A 7.9320 156.31 0.0583 0.000 49 52 0.64095 49 53 0.22253 49 54 -0.10419 4 Singlet-A 8.1114 152.85 0.0089 0.000 46 52 -0.23011 48 52 0.63394 5 Singlet-A 8.2088 151.04 0.0857 0.000 46 52 0.59491 46 53 0.18478 46 55 0.11217 47 52 0.11172 48 52 0.26088 6 Singlet-A 8.2648 150.01 0.0470 0.000 46 52 -0.11309 47 52 0.58280 47 53 -0.14048 47 54 0.23382 51 53 -0.19714 7 Singlet-A 8.3803 147.95 0.0031 0.000 50 52 0.27882 50 53 0.57133 50 54 0.14823 51 53 -0.19293 8 Singlet-A 8.4389 146.92 0.0112 0.000 47 52 0.18588 50 53 0.19566 51 53 0.60601 51 54 -0.17254 51 55 0.10149 9 Singlet-A 8.6236 143.77 0.0116 0.000 45 52 0.66568 45 53 -0.17809 10 Singlet-A 8.7332 141.97 0.0189 0.000 44 52 -0.39385 51 53 0.15924 51 54 0.52504 11 Singlet-A 8.7566 141.59 0.0051 0.000 44 52 0.37193 49 52 -0.19412 49 53 0.42548 49 54 -0.11203 49 55 -0.14728 51 54 0.26520 12 Singlet-A 8.7653 141.45 0.0010 0.000 44 52 0.40871 49 52 0.18518 49 53 -0.40379 49 55 0.11858 51 54 0.25178 13 Singlet-A 8.8542 140.03 0.0036 0.000 48 53 0.63969 50 54 0.19404 14 Singlet-A 8.8907 139.45 0.0023 0.000 47 52 -0.10531 47 53 -0.14425 48 53 -0.23975 50 53 -0.16222 50 54 0.58703 15 Singlet-A 8.9473 138.57 0.0134 0.000 47 52 0.24838 47 53 0.42054 47 54 -0.34271 47 55 0.14069 50 54 0.23539 51 54 0.11729 51 55 0.10803 16 Singlet-A 8.9900 137.91 0.0095 0.000 46 52 0.15318 46 53 -0.27427 49 53 -0.18093 49 54 -0.24840 49 55 -0.30247 51 55 0.38690 17 Singlet-A 9.0189 137.47 0.0054 0.000 46 53 0.14084 49 53 0.13836 49 54 0.21007 49 55 0.24049 51 55 0.55080 18 Singlet-A 9.0481 137.03 0.0026 0.000 46 52 -0.17373 46 53 0.49369 46 55 0.16054 49 53 -0.15592 49 54 -0.23547 49 55 -0.23927 19 Singlet-A 9.1753 135.13 0.0354 0.000 43 52 0.16418 45 52 0.18347 45 53 0.61397 45 54 0.13124 20 Singlet-A 9.2112 134.60 0.0038 0.000 43 52 0.15749 45 53 -0.14810 47 53 0.40704 47 54 0.28823 48 54 -0.39540 PT4173.500S Mon Apr 24 23:07:34 2023 -24.65321 -24.64705 -24.63426 -19.19278 -19.16065 -19.15382 -19.15137 -19.15048 -19.14177 -19.13419 -6.86140 -1.20110 -1.15859 -1.15517 -1.10047 -1.05490 -1.04564 -1.04017 -1.03415 -1.02564 -1.01988 -0.60732 -0.59283 -0.58847 -0.57765 -0.57026 -0.56095 -0.55865 -0.54927 -0.52832 -0.50484 -0.49919 -0.46734 -0.46020 -0.43857 -0.43230 -0.42415 -0.42048 -0.41408 -0.40877 -0.39391 -0.39329 -0.38910 -0.36993 -0.36478 -0.35656 -0.35460 -0.34855 -0.34517 -0.33863 -0.33258 -0.01916 0.00156 0.01522 0.02535 0.04046 0.06174 0.06907 0.08165 0.08659 0.09894 0.11216 0.11459 0.12173 0.13249 0.13595 0.13849 0.14026 0.14445 0.16021 0.16937 0.17283 0.17959 0.18279 0.18746 0.20531 0.20752 0.21872 0.22107 0.22659 0.23042 0.23242 0.23415 0.24262 0.24751 0.25337 0.25618 0.25852 0.26917 0.27850 0.28758 0.28907 0.29445 0.30717 0.30821 0.31557 0.31863 0.32848 0.33975 0.34507 0.36341 0.36539 0.37287 0.39301 0.41376 0.42511 0.43779 0.43891 0.45465 0.46402 0.47624 0.48306 0.49465 0.51018 0.51783 0.52832 0.53143 0.53920 0.54250 0.56260 0.57075 0.58720 0.59387 0.60005 0.60689 0.62775 0.64586 0.64965 0.65633 0.67444 0.75716 0.90936 0.92214 0.93704 0.94778 0.95851 0.96229 0.97146 0.97695 0.98373 0.99427 1.00022 1.01539 1.03540 1.04501 1.05194 1.05960 1.06523 1.07766 1.08252 1.08768 1.09775 1.11828 1.17514 1.19632 1.22894 1.24155 1.25356 1.27067 1.27242 1.30213 1.31204 1.33721 1.33951 1.34759 1.35342 1.35950 1.37480 1.38888 1.39136 1.39547 1.40347 1.41129 1.42313 1.44332 1.45207 1.47176 1.47643 1.48901 1.49447 1.50768 1.52380 1.53479 1.55276 1.56656 1.57966 1.58507 1.59767 1.62440 1.64306 1.66309 1.68633 1.70244 1.73742 1.74810 1.76178 1.78551 1.82224 1.84345 1.87204 1.96751 2.00408 2.01207 2.03839 2.04945 2.07257 2.07711 2.13432 2.14796 2.17525 2.20453 2.23880 2.25287 2.26266 2.29509 2.29872 2.33151 2.36218 2.37275 2.40961 2.43195 2.47457 2.50536 2.52553 2.58792 2.60289 2.64301 2.67092 2.70137 2.71511 2.73511 2.74998 2.78746 2.83256 2.87905 3.04934 3.06920 3.08484 3.10456 3.10873 3.11562 3.12109 3.13802 3.14434 3.15590 3.16817 3.20674 3.23189 3.25251 3.27329 3.28875 3.30291 3.31902 3.34057 3.35746 3.49013 3.56673 3.64912 3.66770 3.67146 3.71901 3.75030 3.78309 3.80302 3.80630 3.81588 3.82616 3.84419 3.85268 3.86529 3.87857 3.87999 3.88467 3.89211 3.90192 3.92303 3.93956 3.94469 3.98267 4.09193 4.22814 4.23604 4.36570 4.64409 4.67628 4.93771 4.95908 4.98107 4.99431 5.00231 5.02531 5.09340 5.24020 5.33073 5.37476 5.39157 5.40227 5.46143 5.54122 5.60724 5.62872 5.64129 5.65052 5.70108 5.72182 5.78248 6.32136 6.33615 6.38151 6.41820 6.44276 6.46016 6.54464 6.62079 6.67680 14.54714 49.83986 49.87004 49.88851 49.89819 49.91743 49.93410 49.93529 66.84287 66.84852 66.85138 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 -0.629287 0.480045 0.420138 0.394714 -0.770517 0.413038 -0.827051 0.491470 0.315898 0.316280 -0.688676 0.289263 -0.572140 0.272792 0.337611 -0.585882 0.374596 0.276462 -0.563408 0.267422 0.286224 0.965056 -0.444179 -0.345965 -0.473905 -0.00000 3.2174 0.5838 -0.3020 3.2838 -73.4386 -51.2863 -73.0327 -1.5863 -3.4790 -0.4617 -7.5194 14.6329 -7.1135 -1.5863 -3.4790 -0.4617 28.7924 9.0765 -10.8058 21.1491 -0.5923 -12.4288 -6.9697 -2.9685 -5.8749 29.0796 -1379.8367 -875.1939 -589.2986 -72.2041 -53.3740 112.4470 -0.8906 -15.1699 8.1329 -328.6751 -291.5448 -253.4087 26.2162 -4.5661 -34.8333 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0329262 RMSD=3.822e-09 PG=C01 [X(B1F3H14O7)] 0 0.1631403061 1.9575985613 1.600159039 0 0.8685609255 1.4536810699 2.1430389585 0 0.5101024241 2.0650839051 0.6374396649 0 2.0384446218 -0.2002585431 2.1175437706 0 2.3556808625 -0.1585801256 -1.6442554045 0 1.6657733485 -0.6624972232 -2.148412892 0 -1.8147492845 0.485718382 1.1523416177 0 -0.6831754351 1.3663814364 1.4991940063 0 3.1464735158 -0.1303303476 -2.1917639029 0 -2.7117172607 0.7364349932 1.3890834777 0 1.9900693998 0.595772578 2.7189389642 0 2.0285606384 0.2923373791 3.6301116316 0 1.8874532922 -1.2964147494 0.9069083112 0 0.9477180874 -1.4796684422 0.7381871092 0 2.2326208734 -0.9683186369 0.0569307566 0 0.7680387515 2.0094574623 -0.868523077 0 1.4676770067 1.3808012052 -1.1399896859 0 -0.0527252454 1.6113974723 -1.2055172785 0 0.2341322709 -1.3675020913 -2.7345587885 0 0.0685072994 -2.2837939912 -2.4887365227 0 -0.4816695104 -0.8627482505 -2.307794656 0 -1.8037336018 -0.4457262756 0.0238466295 0 -0.815682633 -1.4395980393 0.2463894742 0 -3.0488706396 -0.9966129193 -0.1883477774 0 -1.3813508955 0.260895691 -1.1827240821 Gaussian 16 24-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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 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:.1631,1.9576,1.6002;.8686,1.4537,2.143;.5101,2.0651,.6374;2.0384,-.2003,2.1175;2.3557,-.1586,-1.6443;1.6658,-.6625,-2.1484;-1.8147,.4857,1.1523;-.6832,1.3664,1.4992;3.1465,-.1303,-2.1918;-2.7117,.7364,1.3891;1.9901,.5958,2.7189;2.0286,.2923,3.6301;1.8875,-1.2964,.9069;.9477,-1.4797,.7382;2.2326,-.9683,.0569;.768,2.0095,-.8685;1.4677,1.3808,-1.14;-.0527,1.6114,-1.2055;.2341,-1.3675,-2.7346;.0685,-2.2838,-2.4887;-.4817,-.8627,-2.3078;-1.8037,-.4457,.0238;-.8157,-1.4396,.2464;-3.0489,-.9966,-.1883;-1.3814,.2609,-1.1827; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #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/ CONF29 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 51 820.0450035717 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) -0.0265376251 0.000000 1.022873 0.000000 1.028963 1.664072 0.000000 2.905306 2.026029 3.107783 0.000000 4.451030 4.376587 3.681980 3.775382 0.000000 4.814000 4.850806 4.066479 4.307080 0.992008 0.000000 2.505797 3.019700 2.857351 4.031040 5.062466 4.932283 0.000000 1.037296 1.682273 1.629330 3.200614 4.630489 4.789462 1.475240 0.000000 5.257224 5.146697 4.446874 4.450028 0.962246 1.574025 6.014673 5.525353 0.000000 3.130591 3.728442 3.565165 4.896130 5.973334 5.799424 0.960967 2.126955 6.920415 0.000000 2.538485 1.524942 2.946492 0.998840 4.442993 5.037810 4.116186 3.037738 5.097009 4.888261 0.000000 3.220807 2.214882 3.795317 1.590789 5.303705 5.868106 4.576874 3.612187 5.943283 5.262097 0.961140 0.000000 3.747326 3.182638 3.642716 1.640120 2.832374 3.128255 4.116132 3.748255 3.542126 5.051469 2.621900 3.155928 0.000000 3.629513 3.253370 3.573084 2.174672 3.066540 3.084774 3.415479 3.367335 3.903825 4.327383 3.052430 3.559698 0.972189 0.000000 3.901960 3.475427 3.536325 2.207656 1.888082 2.297473 4.437945 4.004100 2.567874 5.396971 3.097015 3.794538 0.974294 1.541611 0.000000 2.542240 3.064066 1.528905 3.925987 2.796919 3.095705 3.616140 2.850553 3.462168 4.338903 4.044966 4.977462 3.915870 3.845491 3.445086 0.000000 3.089163 3.338043 2.131771 3.665658 1.847303 2.287188 4.102472 3.404653 2.491607 4.927348 3.972467 4.924755 3.396099 3.461241 2.745200 0.978977 0.000000 2.835185 3.476560 1.979671 4.324098 3.020883 3.002147 3.151409 2.788003 3.773748 3.816772 4.539368 5.427244 4.084361 3.785969 3.670357 0.972456 1.539185 0.000000 5.463617 5.670320 4.819666 5.306684 2.674177 1.700057 4.768683 5.122522 3.210444 5.487167 6.056270 6.817923 3.999851 3.547076 3.456258 3.894997 3.408439 3.360669 0.000000 5.892150 6.005177 5.374079 5.425826 3.234323 2.301235 4.947151 5.458241 3.768219 5.647028 6.253334 6.922324 3.976668 3.439864 3.590861 4.641815 4.148018 4.102909 0.963043 0.000000 4.862328 5.196045 4.269686 5.135512 2.997782 2.162640 3.945631 4.416196 3.703150 4.604064 5.788335 6.549367 4.016855 3.420781 3.601450 3.447149 3.193311 2.742336 0.974308 1.534538 0.000000 3.482718 3.903829 3.469078 4.382483 4.490629 4.099168 1.463288 2.591531 5.432583 2.021339 4.768772 5.313790 3.889515 3.024864 4.070179 3.665824 3.923372 2.968017 3.551249 3.632747 2.712621 0.000000 3.785727 3.847729 3.767416 3.630871 3.908080 3.535051 2.350686 3.075809 4.832955 3.104161 4.257755 4.747515 2.786347 1.831134 3.090332 3.955653 3.884640 3.463916 3.161228 2.995893 2.639730 1.418997 0.000000 4.716263 5.175478 4.766781 5.641994 5.659606 5.116772 2.349002 3.745404 6.568593 2.367576 6.031494 6.482464 5.065250 4.130924 5.287260 4.905904 5.192006 4.100395 4.171194 4.082483 3.331741 1.377994 2.317835 0.000000 3.606756 4.188740 3.185229 4.774875 3.788717 3.327187 2.385563 2.983661 4.655364 2.934315 5.167358 5.898464 4.180533 3.484828 4.013540 2.788560 3.061531 1.894629 2.769414 3.206743 1.826961 1.460662 2.292166 2.313165 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:1.4937,-1.727,1.1311;2.1822,-1.6181,.3825;1.3576,-.8124,1.5825;2.6388,-.4784,-1.2292;1.1335,2.6301,.2955;.1718,2.7881,.1105;-.7995,-2.0472,.1731;.567,-1.946,.7197;1.5374,3.4874,.4625;-1.354,-2.7997,.396;3.1238,-1.204,-.7433;3.4953,-1.8092,-1.3909;1.6099,.6999,-1.7219;.697,.3655,-1.7255;1.5923,1.4621,-1.1152;.8415,.5251,2.1139;1.1022,1.304,1.5813;-.1174,.4496,1.9708;-1.5032,2.6582,-.1494;-1.8006,2.6367,-1.0652;-1.7412,1.7843,.2094;-1.6058,-.8908,-.2193;-.9829,-.2348,-1.3126;-2.9029,-1.2546,-.5089;-1.6139,.0848,.8677; 0.7354564 0.6087071 0.4705648 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= 3.85D-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= 615 615 615 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.038531765381 -860.076593067905 -0.038061302524 -860.076789636490 -0.000196568585 -860.077071325518 -0.000281689028 -860.077086409517 -0.000015083999 -860.077087647283 -0.000001237766 -860.077087732645 -0.000000085362 -860.077087745738 -0.000000013093 -860.077087745773 -0.000000000035 -860.077087745910 -0.000000000137 -860.077087746 10 8.572758822755e+02 -3.680467652131e+03 1.143096216163e+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. PT1827.500S Mon Apr 24 23:11:23 2023 -24.64972 -24.64343 -24.63135 -19.19100 -19.15846 -19.15280 -19.15021 -19.14857 -19.13830 -19.13257 -6.84960 -1.19581 -1.15415 -1.15052 -1.09767 -1.05189 -1.04329 -1.03736 -1.03106 -1.02139 -1.01707 -0.60445 -0.58988 -0.58359 -0.57441 -0.56774 -0.55813 -0.55537 -0.54610 -0.52411 -0.50060 -0.49484 -0.46529 -0.45856 -0.43674 -0.43028 -0.42189 -0.41918 -0.41202 -0.40725 -0.39224 -0.39113 -0.38698 -0.36787 -0.36242 -0.35506 -0.35410 -0.34788 -0.34393 -0.33661 -0.33159 -0.01880 0.00174 0.01500 0.02516 0.04003 0.06064 0.06805 0.08030 0.08543 0.09775 0.11097 0.11378 0.12050 0.13203 0.13422 0.13659 0.13826 0.14368 0.15824 0.16442 0.16959 0.17480 0.17913 0.18422 0.20206 0.20407 0.21326 0.21754 0.22088 0.22238 0.22639 0.23001 0.23493 0.24369 0.24824 0.24969 0.25385 0.26081 0.27330 0.27897 0.28413 0.28796 0.29392 0.29932 0.30205 0.31268 0.31995 0.33090 0.33838 0.34528 0.35264 0.36247 0.38374 0.39061 0.40614 0.41464 0.42178 0.42615 0.42954 0.44022 0.45661 0.46210 0.46825 0.47697 0.48108 0.49007 0.49668 0.51261 0.51864 0.52185 0.53033 0.53572 0.54988 0.55895 0.56405 0.57547 0.57957 0.58438 0.59150 0.61363 0.62565 0.63672 0.63956 0.64740 0.65652 0.67492 0.68026 0.69443 0.70547 0.72077 0.73161 0.74180 0.75353 0.77239 0.77893 0.79416 0.80471 0.81636 0.82302 0.83741 0.84460 0.84909 0.86646 0.87222 0.89142 0.89959 0.90515 0.91682 0.92117 0.93379 0.93925 0.94369 0.95843 0.96127 0.97520 0.97883 0.98861 0.99026 0.99950 1.01026 1.02045 1.02798 1.03298 1.04978 1.05264 1.06868 1.07036 1.08270 1.09105 1.09587 1.10837 1.11426 1.12222 1.13492 1.13841 1.14127 1.15160 1.15927 1.16676 1.18038 1.18772 1.20880 1.21437 1.22666 1.23696 1.24780 1.25840 1.26525 1.27349 1.28326 1.29103 1.30256 1.32274 1.32326 1.32932 1.34516 1.34899 1.35871 1.36035 1.36877 1.38161 1.38637 1.39615 1.40844 1.42408 1.42627 1.43989 1.44786 1.46907 1.47291 1.48978 1.50680 1.51414 1.51894 1.52552 1.54034 1.55210 1.55976 1.56760 1.57018 1.58840 1.60561 1.61535 1.63035 1.63622 1.65175 1.66156 1.67783 1.68358 1.69303 1.70624 1.73327 1.75030 1.76361 1.77782 1.80457 1.81884 1.83997 1.84727 1.85576 1.87711 1.90805 1.92333 1.96001 1.98551 2.00707 2.02075 2.03810 2.10620 2.12234 2.14255 2.16047 2.18770 2.20016 2.22593 2.23129 2.25800 2.26430 2.32344 2.35188 2.36663 2.42289 2.51859 2.55789 2.60101 2.63788 2.67127 2.68636 2.71990 2.72737 2.73639 2.76082 2.78134 2.78187 2.81624 2.82780 2.85660 2.87439 2.92014 2.93469 2.98409 3.00223 3.02591 3.05969 3.12427 3.14314 3.15241 3.17676 3.18724 3.19774 3.23386 3.24556 3.26337 3.29378 3.30029 3.31113 3.31981 3.33141 3.34509 3.37874 3.38857 3.40508 3.41113 3.41691 3.43019 3.43509 3.44737 3.45363 3.46634 3.47601 3.49197 3.49359 3.50327 3.54004 3.55023 3.56034 3.57819 3.60405 3.63187 3.68670 3.76767 3.79167 3.80540 3.88181 3.90678 3.92378 3.94773 3.99009 3.99733 4.02468 4.03724 4.07066 4.08147 4.09099 4.12192 4.13434 4.15622 4.16640 4.17145 4.20474 4.22159 4.25010 4.28738 4.30280 4.32152 4.33369 4.35076 4.36887 4.39112 4.60112 4.60935 4.62241 4.64668 4.65976 4.68208 4.68653 4.69766 4.70374 4.71692 4.72114 4.73766 4.75129 4.76238 4.77458 4.82038 4.82497 4.85512 4.85611 4.86628 4.87684 4.88242 4.90272 4.91720 4.94078 4.95843 4.97895 4.99528 5.02445 5.04752 5.08169 5.08560 5.08850 5.10736 5.11198 5.13649 5.13990 5.14397 5.16349 5.17866 5.18389 5.18685 5.21707 5.23322 5.23654 5.24369 5.25033 5.27613 5.29079 5.30531 5.31828 5.33124 5.35728 5.37291 5.37807 5.38690 5.40433 5.41056 5.41911 5.42884 5.43953 5.45044 5.45451 5.47244 5.50386 5.51588 5.52015 5.53962 5.56581 5.57665 5.58241 5.58434 5.59130 5.59451 5.61714 5.63976 5.67496 5.70544 5.73116 5.74011 5.75555 5.76038 5.78734 5.80331 5.82833 5.84204 5.87625 5.89584 5.92403 6.10912 6.42937 6.49104 6.51192 6.53403 6.55547 6.62767 6.65164 6.65798 6.66185 6.67299 6.69357 6.70738 6.71954 6.73100 6.74114 6.75088 6.80236 6.87346 6.87590 6.90667 6.92578 6.93779 6.95970 6.97288 6.98287 7.00479 7.01835 7.02544 7.05004 7.06674 7.08981 7.09966 7.12306 7.13374 7.18443 7.22564 7.33105 7.38262 7.41159 7.45006 7.46617 7.67787 8.02088 8.07685 14.34082 14.34601 14.36537 14.37224 14.38109 14.38183 14.39177 14.39743 14.40081 14.41521 14.41827 14.42367 14.43129 14.43418 14.44311 14.45315 14.46007 14.46804 14.48631 14.49196 14.57360 14.64067 14.65135 14.65580 14.66230 14.66590 14.68623 14.82522 14.85205 14.97155 15.00903 15.02164 15.05625 15.06712 15.07722 16.01238 19.35424 19.35644 19.36918 19.38320 19.39345 19.39735 19.41070 19.44788 19.45954 19.48169 19.53757 19.56990 19.58909 19.65199 19.68880 49.97712 50.00583 50.00613 50.03493 50.04719 50.05872 50.16516 66.98713 67.06578 67.10242 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 -0.776118 0.531205 0.504393 0.476349 -0.724359 0.458823 -0.899469 0.621591 0.270725 0.241704 -0.722723 0.234987 -0.666171 0.328973 0.337754 -0.635657 0.365471 0.287564 -0.584177 0.240960 0.311495 1.270571 -0.510444 -0.472892 -0.490553 -0.00000 3.3389 0.6066 -0.1740 3.3980 -72.4553 -51.2171 -72.0744 -1.8037 -3.2280 -0.5179 -7.2063 14.0319 -6.8255 -1.8037 -3.2280 -0.5179 30.3492 9.6317 -9.9750 20.7836 -0.3977 -11.5853 -6.1964 -2.9830 -5.2914 27.9186 -1367.9780 -873.1916 -581.1763 -72.6029 -51.4579 106.7815 -0.6828 -13.4607 7.3360 -326.9303 -289.0954 -252.8283 25.1548 -4.0082 -34.0425 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0770877 RMSD=2.626e-09 Dipole=1.2257828,0.2661079,0.4624742 Quadrupole=-1.3209036,-4.7143863,6.0352899,-4.3662318,-5.3257611,3.4244082 PG=C01 [X(B1F3H14O7)] 0 0.1631403061 1.9575985613 1.600159039 0 0.8685609255 1.4536810699 2.1430389585 0 0.5101024241 2.0650839051 0.6374396649 0 2.0384446218 -0.2002585431 2.1175437706 0 2.3556808625 -0.1585801256 -1.6442554045 0 1.6657733485 -0.6624972232 -2.148412892 0 -1.8147492845 0.485718382 1.1523416177 0 -0.6831754351 1.3663814364 1.4991940063 0 3.1464735158 -0.1303303476 -2.1917639029 0 -2.7117172607 0.7364349932 1.3890834777 0 1.9900693998 0.595772578 2.7189389642 0 2.0285606384 0.2923373791 3.6301116316 0 1.8874532922 -1.2964147494 0.9069083112 0 0.9477180874 -1.4796684422 0.7381871092 0 2.2326208734 -0.9683186369 0.0569307566 0 0.7680387515 2.0094574623 -0.868523077 0 1.4676770067 1.3808012052 -1.1399896859 0 -0.0527252454 1.6113974723 -1.2055172785 0 0.2341322709 -1.3675020913 -2.7345587885 0 0.0685072994 -2.2837939912 -2.4887365227 0 -0.4816695104 -0.8627482505 -2.307794656 0 -1.8037336018 -0.4457262756 0.0238466295 0 -0.815682633 -1.4395980393 0.2463894742 0 -3.0488706396 -0.9966129193 -0.1883477774 0 -1.3813508955 0.260895691 -1.1827240821