Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization 8h2O-BF3/ CONF220 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8794,-1.706,.1057;.5243,-.8765,-.9543;-.0809,-2.6912,.2845;2.1317,-2.2597,-.1043;.9581,-.9024,1.385;.0881,-.4085,1.6147;1.6964,-.1721,1.3608;.2013,2.0081,-.2699;-2.955,2.2262,-1.2967;2.6986,.9169,1.2746;2.1899,1.7355,1.2713;-1.1506,.4388,1.7992;-.9064,1.2659,1.2845;3.0712,.8455,.3625;-1.2924,.7078,2.7138;-.3891,2.4588,.3427;-1.1735,2.7203,-.2061;-2.5494,3.0991,-1.0767;-3.1445,3.4901,-.4295;-3.0041,-1,.3314;-2.4056,-.4844,.9054;-2.4357,-1.6716,-.0585;3.6184,.611,-1.2482;3.9679,-.2868,-1.2354;2.7938,.5311,-1.7397;-3.637,.7076,-1.6777;-3.1327,.3961,-2.4355;-3.4076,.0814,-.9529; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084099/Gau-18159.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084099/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF22 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF220 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 12 13 14 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 26 11 14 13 15 21 16 23 17 18 19 21 22 28 24 25 27 28 1.392 1.3874 1.3853 1.5128 1.0265 1.0387 1.512 1.4824 0.9628 0.9873 1.7078 0.9638 0.9879 1.0042 0.9638 1.7961 1.6055 1.7172 0.9924 1.6717 0.9622 0.9765 0.9624 1.7268 0.9635 0.9633 0.9621 0.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 4 1 1 6 7 7 11 6 6 6 13 13 15 8 8 13 9 9 17 21 21 22 14 14 24 9 9 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 21 15 21 21 13 17 17 17 19 19 22 28 28 24 25 25 27 28 28 110.1613 110.6902 109.9203 111.1886 107.7153 107.0682 113.6189 112.9999 105.626 105.5036 104.8093 104.9076 101.5248 113.1265 102.9219 106.9899 109.7659 120.8527 102.8833 104.8403 105.3975 104.7075 104.7739 104.53 104.1636 104.4605 105.8851 103.3132 102.5334 103.8828 104.7324 107.9477 104.5854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 5 5 18 12 10 16 12 20 5 5 18 12 10 16 12 20 6 7 9 13 14 17 21 28 6 7 9 13 14 17 21 28 12 10 26 16 23 18 20 26 12 10 26 16 23 18 20 26 8 8 1 2 1 20 1 2 8 8 1 2 1 20 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.4905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.6659 179.3231 172.4134 174.9562 177.0534 173.7903 180.0905 179.0238 180.2863 180.2681 181.5419 179.7154 178.3498 183.792 180.7544 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 4 4 1 1 6 6 1 1 1 7 7 7 7 7 11 11 6 6 15 15 21 21 6 6 13 13 15 15 8 8 13 13 17 17 19 19 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 23 23 23 23 16 16 16 16 16 16 20 20 20 20 20 20 18 18 18 18 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 21 13 15 21 24 25 24 25 8 17 8 17 8 17 22 28 22 28 22 28 9 19 9 19 27 28 27 28 9 27 9 27 57.004 -63.3264 -63.0365 176.6331 177.2944 56.964 111.3418 1.452 -12.2596 -122.1494 -87.5204 159.038 25.2365 34.1873 -79.2543 146.9442 -59.6204 47.5022 -169.6085 -62.4859 27.8286 136.6421 146.0489 -105.1375 -78.5678 30.2457 -6.0964 -115.2778 100.2195 -8.962 -133.5652 117.2534 66.7722 176.1546 -40.9537 68.4287 -80.3821 30.521 169.9115 -79.1854 -5.6748 105.441 -115.3051 -4.1893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 910.6150318299 28 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= 360 RedAO= T EigKep= 1.62D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 55 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00206 0.00256 0.00313 0.00391 0.00407 0.00549 0.00761 0.00852 0.00882 0.01044 0.01490 0.01625 0.01739 0.01821 0.02189 0.02350 0.02544 0.03242 0.03304 0.03475 0.04229 0.04308 0.05096 0.05193 0.05275 0.05471 0.05772 0.05918 0.06185 0.06537 0.06686 0.06968 0.07225 0.07438 0.07721 0.07803 0.08270 0.08462 0.08944 0.09163 0.09665 0.10242 0.10780 0.11404 0.11613 0.12118 0.12758 0.13360 0.14019 0.15489 0.17158 0.24086 0.25572 0.26222 0.30423 0.38429 0.40158 0.40689 0.44115 0.45807 0.48241 0.48818 0.49211 0.49631 0.50035 0.51322 0.54608 0.54631 0.54732 0.54742 0.54903 0.55203 0.55388 0.56900 0.68220 1.00573 1.65239 -4.87976406e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.69692 2.64444 2.62654 2.82946 1.93817 1.93728 2.89508 2.90932 1.84840 1.86345 3.33510 1.82587 1.85602 1.88915 1.82548 3.45935 3.14419 3.42567 1.85892 3.37473 1.82375 1.84974 1.82995 3.45968 1.82506 1.83654 1.83150 1.85528 1.90667 1.91332 1.91456 1.95135 1.88962 1.88793 2.01085 1.99081 1.87725 1.93486 1.73781 1.85086 1.87285 1.96460 1.65464 1.86759 2.02136 2.06808 1.80401 1.82857 1.82936 1.72872 1.83663 1.93026 1.80021 1.67198 1.64016 2.14005 1.71232 1.84765 1.87124 1.81763 1.79810 3.10518 3.06525 3.05408 3.04117 2.76100 3.06386 2.93518 2.94635 3.13260 3.19106 3.16800 3.14633 3.07402 3.20541 3.17087 3.17377 0.99058 -1.19338 -1.08866 3.01056 3.07686 0.89289 3.05203 1.12017 0.83428 -1.09758 -1.46445 2.77205 0.60902 0.76161 -1.28507 2.83509 -2.54970 -0.60840 1.79884 -2.54305 0.02632 1.92374 2.13809 -2.24768 -1.75787 0.13955 0.16365 -1.48152 2.07953 0.43436 -1.88671 2.75131 1.16818 3.07869 -0.69978 1.21072 -0.70605 1.18096 -2.69349 -0.80648 -0.80881 1.10498 -2.61110 -0.69731 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00004 -0.00003 -0.00001 0.00005 -0.00003 -0.00019 0.00010 -0.00001 0.00000 -0.00005 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00013 -0.00015 0.00001 -0.00031 -0.00000 -0.00000 -0.00001 -0.00008 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00006 -0.00001 0.00000 0.00010 0.00004 -0.00001 0.00002 0.00006 0.00003 -0.00006 -0.00018 0.00015 -0.00006 0.00004 0.00008 0.00007 -0.00001 0.00034 0.00000 0.00002 0.00012 -0.00017 -0.00020 0.00001 -0.00014 0.00010 -0.00001 -0.00002 -0.00000 -0.00014 0.00017 0.00010 0.00009 0.00012 -0.00002 -0.00010 0.00004 0.00001 0.00005 -0.00024 0.00004 0.00004 -0.00008 -0.00018 -0.00013 -0.00017 -0.00011 -0.00015 -0.00009 -0.00017 -0.00020 -0.00008 -0.00011 0.00023 0.00025 0.00004 0.00016 0.00018 -0.00003 0.00024 0.00007 0.00013 -0.00004 -0.00008 -0.00001 -0.00004 0.00003 -0.00012 -0.00005 -0.00001 -0.00014 0.00001 -0.00011 -0.00018 -0.00031 0.00025 0.00039 0.00027 0.00040 -0.00018 -0.00022 -0.00056 -0.00060 -0.00006 -0.00018 -0.00007 -0.00019 -0.00003 0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00007 0.00005 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00009 -0.00011 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00000 0.00004 -0.00005 0.00003 -0.00004 0.00002 -0.00004 -0.00002 0.00007 -0.00002 0.00002 -0.00001 -0.00008 -0.00001 -0.00005 -0.00014 0.00001 0.00028 0.00002 -0.00013 -0.00000 0.00018 -0.00008 -0.00001 -0.00009 0.00003 0.00000 0.00003 0.00007 0.00011 0.00015 -0.00007 0.00001 -0.00013 -0.00011 -0.00001 0.00011 0.00008 -0.00003 0.00007 0.00018 -0.00007 0.00010 0.00006 0.00010 0.00003 0.00007 0.00006 0.00011 0.00022 0.00018 0.00022 0.00019 -0.00003 0.00003 0.00001 -0.00001 0.00004 0.00003 -0.00033 -0.00036 -0.00035 -0.00038 0.00013 0.00010 0.00009 0.00006 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00004 -0.00002 0.00000 0.00011 0.00013 0.00017 0.00017 -0.00011 -0.00011 -0.00003 -0.00014 -0.00004 -0.00015 -0.00006 0.00007 -0.00001 0.00000 0.00009 -0.00005 -0.00026 0.00014 0.00002 0.00001 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00010 0.00003 -0.00013 0.00002 -0.00034 0.00001 -0.00001 -0.00001 -0.00010 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00003 0.00002 -0.00006 0.00003 -0.00005 0.00012 0.00000 0.00001 -0.00002 0.00004 0.00010 -0.00008 -0.00016 0.00014 -0.00014 0.00003 0.00003 -0.00007 0.00000 0.00062 0.00002 -0.00011 0.00011 0.00001 -0.00028 -0.00000 -0.00023 0.00013 -0.00001 0.00002 0.00007 -0.00003 0.00033 0.00003 0.00011 -0.00001 -0.00012 -0.00010 0.00015 0.00009 0.00002 -0.00017 0.00022 -0.00003 0.00001 -0.00012 -0.00002 -0.00014 -0.00004 -0.00008 0.00002 0.00005 -0.00002 0.00015 0.00008 0.00021 0.00028 0.00006 0.00015 0.00023 0.00000 -0.00009 -0.00029 -0.00022 -0.00042 0.00006 0.00009 0.00005 0.00009 -0.00011 -0.00007 -0.00001 -0.00011 -0.00000 -0.00011 -0.00017 -0.00027 0.00023 0.00039 0.00038 0.00054 -0.00001 -0.00005 -0.00067 -0.00071 -0.00009 -0.00032 -0.00010 -0.00034 2.69687 2.64451 2.62654 2.82946 1.93825 1.93723 2.89482 2.90947 1.84842 1.86347 3.33503 1.82587 1.85602 1.88917 1.82549 3.45945 3.14422 3.42554 1.85894 3.37439 1.82376 1.84973 1.82994 3.45958 1.82506 1.83655 1.83151 1.85529 1.90669 1.91333 1.91458 1.95131 1.88959 1.88796 2.01079 1.99084 1.87720 1.93499 1.73781 1.85087 1.87284 1.96464 1.65474 1.86750 2.02120 2.06822 1.80386 1.82860 1.82940 1.72865 1.83663 1.93088 1.80023 1.67187 1.64028 2.14006 1.71205 1.84765 1.87101 1.81776 1.79810 3.10520 3.06532 3.05405 3.04150 2.76103 3.06397 2.93517 2.94623 3.13249 3.19121 3.16808 3.14635 3.07385 3.20563 3.17084 3.17378 0.99046 -1.19340 -1.08880 3.01052 3.07677 0.89291 3.05208 1.12015 0.83442 -1.09751 -1.46424 2.77233 0.60908 0.76177 -1.28485 2.83509 -2.54979 -0.60869 1.79862 -2.54346 0.02637 1.92383 2.13814 -2.24759 -1.75798 0.13948 0.16364 -1.48163 2.07953 0.43425 -1.88687 2.75104 1.16841 3.07908 -0.69941 1.21126 -0.70606 1.18091 -2.69416 -0.80719 -0.80890 1.10465 -2.61120 -0.69765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.001628 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.427605e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 12 13 14 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 26 11 14 13 15 21 16 23 17 18 19 21 22 28 24 25 27 28 1.4272 1.3994 1.3899 1.4973 1.0256 1.0252 1.532 1.5395 0.9781 0.9861 1.7649 0.9662 0.9822 0.9997 0.966 1.8306 1.6638 1.8128 0.9837 1.7858 0.9651 0.9788 0.9684 1.8308 0.9658 0.9719 0.9692 0.9818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 4 1 1 6 7 7 11 6 6 6 13 13 15 8 8 13 9 9 17 21 21 22 14 14 24 9 9 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 21 15 21 21 13 17 17 17 19 19 22 28 28 24 25 25 27 28 28 109.2443 109.6249 109.6964 111.8043 108.2674 108.1705 115.2133 114.0651 107.5584 110.8594 99.5691 106.0463 107.3066 112.5634 94.8038 107.0048 115.8156 118.492 103.362 104.7695 104.8149 99.0481 105.2312 110.5956 103.1447 95.7975 93.9743 122.6159 98.1089 105.8626 107.2139 104.1426 103.0236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 A46 A47 A48 5 5 18 12 10 16 12 20 5 5 18 12 10 16 12 6 7 9 13 14 17 21 28 6 7 9 13 14 17 21 12 10 26 16 23 18 20 26 12 10 26 16 23 18 20 8 8 1 2 1 20 1 2 8 8 1 2 1 20 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.9138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.6262 174.9857 174.2464 158.1936 175.5465 168.1737 168.8135 179.4847 182.8343 181.5128 180.2714 176.1286 183.6566 181.6777 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 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 11 11 6 6 15 15 21 21 6 6 13 13 15 15 8 8 13 13 17 17 19 19 21 21 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 23 23 23 23 16 16 16 16 16 16 20 20 20 20 20 20 18 18 18 18 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 21 13 15 21 24 25 24 25 8 17 8 17 8 17 22 28 22 28 22 28 9 19 9 19 27 28 27 28 9 27 9 56.7563 -68.3758 -62.3756 172.4923 176.2909 51.1589 174.8683 64.1809 47.8005 -62.8869 -83.9067 158.8269 34.8945 43.6373 -73.6292 162.4385 -146.087 -34.8589 103.0661 -145.7058 1.5079 110.222 122.5034 -128.7825 -100.7187 7.9954 9.3764 -84.885 119.1485 24.8871 -108.1003 157.6383 66.932 176.396 -40.0947 69.3693 -40.4537 67.6639 -154.3255 -46.2078 -46.3415 63.3105 -149.6051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0277646880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8794,-1.706,.1057;.5243,-.8765,-.9543;-.0809,-2.6912,.2845;2.1318,-2.2597,-.1043;.9581,-.9024,1.385;.0881,-.4085,1.6147;1.6964,-.1721,1.3608;.2013,2.0081,-.2699;-2.955,2.2262,-1.2967;2.6986,.9169,1.2746;2.1899,1.7355,1.2714;-1.1506,.4388,1.7992;-.9064,1.2659,1.2845;3.0712,.8455,.3625;-1.2924,.7079,2.7138;-.3891,2.4588,.3427;-1.1735,2.7203,-.206;-2.5494,3.0991,-1.0767;-3.1445,3.4901,-.4295;-3.0041,-1,.3314;-2.4056,-.4844,.9054;-2.4357,-1.6716,-.0586;3.6184,.611,-1.2482;3.9679,-.2867,-1.2354;2.7938,.5311,-1.7397;-3.637,.7076,-1.6777;-3.1327,.3961,-2.4355;-3.4076,.0815,-.9529; 0.000000 1.392050 0.000000 1.387440 2.279068 0.000000 1.385316 2.284642 2.287683 0.000000 1.512777 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-1389.0632 -427.6659 -166.0582 -250.5063 -19.0032 63.1325 -39.8873 9.4903 -796.1620 -511.7545 -326.1055 57.6501 8.5862 -3.1944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4851,-1.8128,-.0574;.3484,-.8788,-1.1278;-.7055,-2.5354,.079;1.5701,-2.6466,-.301;.7381,-1.0792,1.2231;.0268,-.3853,1.4771;1.6515,-.6156,1.2658;.5038,2.4458,-.0972;-2.2936,1.8732,-1.7178;2.9861,.1502,1.2148;3.1066,.6848,2.0106;-1.0184,.6834,1.8125;-.7641,1.5137,1.3173;2.7838,.7826,.491;-1.0311,.9074,2.752;-.2781,2.7959,.3748;-.9729,2.8773,-.3168;-2.2176,2.8489,-1.597;-3.0721,3.1282,-1.2459;-3.037,-.8565,.6421;-2.4276,-.2578,1.12;-2.5073,-1.6578,.5193;1.8737,1.5098,-.8979;2.314,1.8559,-1.6847;1.403,.7101,-1.187;-2.284,.1153,-1.8737;-1.3603,-.1727,-1.8171;-2.667,-.2027,-1.0274; 0.000000 1.427151 0.000000 1.399376 2.304669 0.000000 1.389908 2.302398 2.309760 0.000000 1.497283 2.391445 2.348114 2.339157 0.000000 2.145259 2.670693 2.667156 3.264409 1.025634 0.000000 2.131818 2.738058 3.263372 2.566376 1.025162 1.654471 0.000000 4.258745 3.484124 5.128889 5.206750 3.771415 3.274316 3.542213 0.000000 4.905523 3.860313 5.018595 6.112583 5.153352 4.548907 5.537163 3.283226 0.000000 3.424445 3.674775 4.704290 3.482059 2.562176 3.018740 1.539547 3.626623 6.280407 0.000000 4.169755 4.461193 5.350978 4.336152 3.056384 3.303796 2.088804 3.784007 6.669017 0.966207 0.000000 3.462279 3.599181 3.669235 4.717554 2.557216 1.532010 3.019029 3.011681 3.937600 4.083763 4.129786 0.000000 3.809978 3.597353 4.234676 5.037429 2.998182 2.063413 3.220598 2.115964 3.417637 3.991707 4.018807 0.999697 0.000000 3.510144 3.363375 4.832647 3.722891 2.861317 3.152377 1.958973 2.882784 5.643442 0.982162 1.556539 4.026516 3.715540 0.000000 4.194169 4.488576 4.370842 5.358914 3.068302 2.101411 3.424155 3.583421 4.744065 4.367384 4.209533 0.966002 1.580317 4.436356 0.000000 4.691317 4.019169 5.356541 5.787254 4.094912 3.380522 4.019374 0.978131 3.048394 4.284782 4.311454 2.660378 1.663836 3.666285 3.128016 0.000000 4.918272 4.063505 5.433732 6.081107 4.577400 3.855131 4.646767 1.554021 2.171510 5.045351 5.183246 3.057637 2.138460 4.376384 3.647117 0.983697 0.000000 5.604108 4.549818 5.838342 6.799023 5.667406 4.994764 5.930341 3.133376 0.986097 6.501335 6.785712 4.213318 3.519688 5.800332 4.908269 2.766347 1.785828 0.000000 6.203142 5.269754 6.279525 7.469317 6.189998 5.418740 6.529741 3.817388 1.550425 7.185034 7.399456 4.421365 3.808283 6.542977 5.008086 3.247132 2.309355 0.965089 0.000000 3.716010 3.820273 2.927774 5.031809 3.826066 3.210298 4.735929 4.897826 3.684151 6.133401 6.480144 2.795617 3.352548 6.049073 3.403912 4.585038 4.372771 4.406204 4.409443 0.000000 3.505399 3.625605 3.039221 4.868978 3.272190 2.483527 4.097366 4.169444 3.551398 5.429848 5.684131 1.830609 2.438116 5.351356 2.443654 3.807981 3.742937 4.132529 4.180650 0.978842 0.000000 3.051351 3.387488 2.051976 4.274990 3.370858 2.992966 4.351857 5.126949 4.185458 5.824875 6.263156 3.060989 3.705882 5.826822 3.707297 4.982449 4.860055 4.987242 5.132268 0.968366 1.525444 0.000000 3.697800 2.843326 4.895882 4.209933 3.534216 3.555647 3.041098 1.842157 4.262669 2.747565 3.264968 4.048810 3.444556 1.812787 4.703434 2.811340 3.210985 4.361281 5.215473 5.664371 5.069225 5.588751 0.000000 4.410426 3.413508 5.613480 4.768647 4.421891 4.500094 3.905466 2.478829 4.607747 3.430407 3.956594 4.970873 4.313206 2.471084 5.636805 3.441475 3.703755 4.640001 5.551727 6.434583 5.900569 6.359862 0.965780 0.000000 2.912656 1.907975 4.072095 3.475692 3.074460 3.192357 2.799241 2.237943 3.911417 2.930555 3.623195 3.854934 3.407878 2.174331 4.634608 3.100855 3.331429 4.225088 5.086947 5.051071 4.575218 4.879403 0.971857 1.546071 0.000000 3.831926 2.911027 3.651090 4.995477 4.488864 4.100950 5.087107 4.044588 1.764858 6.108445 6.668617 3.938523 3.801030 5.632029 4.857397 4.032975 3.431001 2.748417 3.176946 2.800081 3.020256 2.986618 4.492518 4.920049 3.797252 0.000000 3.031813 1.973194 3.099457 4.123828 3.803715 3.580655 4.332636 3.645396 2.250877 5.309186 5.944737 3.744818 3.608871 4.838771 4.706621 3.845491 3.421013 3.148552 3.761952 3.054013 3.126241 2.996714 3.759497 4.199133 2.968500 0.969190 0.000000 3.669985 3.091942 3.242414 4.945012 4.174708 3.682739 4.907042 4.234806 2.219305 6.091734 6.584224 3.401178 3.473433 5.743516 4.265318 4.082220 3.586284 3.136638 3.362516 1.830785 2.161468 2.129615 4.854562 5.429543 4.174142 0.981774 1.527110 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6195,-.9571,-.3719;.6712,-.3875,-1.2736;1.2411,-2.271,-.0739;2.8898,-.9003,-.9331;1.637,-.173,.9036;.7323,-.0937,1.3801;2.02,.7731,.8074;-1.0969,2.2914,.0815;-3.161,-.0345,-.9716;2.4963,2.2172,.5672;2.4301,2.7405,1.3767;-.6373,.0584,2.0494;-1.098,.8304,1.6121;1.7741,2.5319,-.0194;-.5691,.2664,2.9903;-1.7824,2.0743,.7445;-2.5059,1.6526,.2284;-3.7004,.7625,-.7566;-4.4223,.4386,-.204;-1.4072,-2.4767,1.1574;-1.231,-1.6036,1.5632;-.5361,-2.7489,.8337;.3165,2.4278,-1.0921;.2331,2.9378,-1.908;.4146,1.5008,-1.3672;-2.0675,-1.3726,-1.3297;-1.1936,-.9906,-1.5021;-1.9461,-1.8212,-.4649; 0.6299539 0.4789541 0.3718268 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= 366 366 366 366 366 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.34D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 367 370 370 370 MxSgAt= 28 MxSgA2= 28. 1 -6.07560988e-01 2.13045197e+00 8.29706083e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000063019 0.004169510 0.007359999 -0.002145181 0.006531683 -0.007180943 -0.007987837 -0.006169833 0.001702059 0.009541625 -0.003912062 -0.002103584 0.000513054 0.001144893 0.001078230 0.002075732 -0.002028214 -0.001452853 -0.002656112 -0.003313776 -0.000416523 0.003376969 -0.001276416 -0.001639710 -0.001103576 -0.001202621 -0.000302929 0.002117109 0.000115649 0.001475369 -0.001510703 0.003195219 0.000543273 -0.002226386 0.000361953 0.000156627 -0.000465783 -0.001040516 0.001105217 0.000710134 0.000184533 -0.000994925 -0.000644439 0.000500911 0.002118389 0.000244316 0.002220607 0.000944496 0.000175514 -0.000004139 -0.000158287 0.001391714 0.001580280 -0.001659718 -0.002410531 0.002179020 0.001730805 -0.003618933 0.000009376 -0.000067566 0.002510339 0.001760926 0.002237684 0.002659639 -0.003374764 -0.001025064 0.001279973 0.002076766 0.000945168 0.002187086 -0.003018104 -0.000059039 -0.003316002 0.000117924 -0.002195840 -0.002005085 0.001600260 -0.000350273 0.001122334 -0.001056178 -0.003293082 0.000248048 -0.001352886 0.001503017 0.009541625 0.002681539 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.557801472683 -936.557801867245 -0.000000394562 -936.557801864745 0.000000002500 -936.557801873117 -0.000000008372 -936.557801873195 -0.000000000078 -936.557801873 5 9.335122742164e+02 -4.115640150399e+03 1.297312855055e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT40707.100S Fri May 5 11:16:22 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.910926 -0.390097 -0.421641 -0.412095 -0.909469 0.570840 0.570600 0.314274 0.443879 -0.731833 0.323895 -0.820096 0.478702 0.431278 0.348324 -0.777050 0.487648 -0.764063 0.314993 -0.706599 0.401553 0.308191 -0.580383 0.302867 0.303765 -0.745890 0.308203 0.439277 -0.00000 -24.66147 -24.65656 -24.65295 -19.17107 -19.14277 -19.14115 -19.14086 -19.12236 -19.12213 -19.12101 -19.11680 -6.87709 -1.21464 -1.17138 -1.16957 -1.07138 -1.03513 -1.03127 -1.02165 -1.01821 -1.01259 -1.00096 -0.99636 -0.60023 -0.58802 -0.55797 -0.54981 -0.54712 -0.53730 -0.53380 -0.53112 -0.52652 -0.52305 -0.51314 -0.50552 -0.44911 -0.44301 -0.43425 -0.42785 -0.42029 -0.41567 -0.40959 -0.40618 -0.39974 -0.39556 -0.38923 -0.38173 -0.38057 -0.37367 -0.34195 -0.33978 -0.33735 -0.32543 -0.32190 -0.32024 -0.31758 -0.00580 0.02244 0.02526 0.02905 0.05530 0.07030 0.07139 0.08011 0.08985 0.10967 0.11465 0.12732 0.12974 0.13529 0.13775 0.13969 0.14893 0.15886 0.16463 0.17037 0.17340 0.17671 0.18127 0.18472 0.19947 0.20188 0.20484 0.21085 0.21700 0.22108 0.23049 0.23532 0.23971 0.24552 0.25285 0.25590 0.25931 0.26096 0.26596 0.27314 0.27733 0.27825 0.28084 0.28441 0.29379 0.29541 0.30095 0.30681 0.30889 0.32048 0.33086 0.33738 0.35007 0.36260 0.37453 0.38490 0.39142 0.39836 0.40139 0.43303 0.44037 0.46019 0.46806 0.47124 0.48470 0.49057 0.51204 0.51444 0.51746 0.52605 0.54445 0.54609 0.55140 0.55820 0.57888 0.58447 0.58851 0.60055 0.60440 0.61864 0.63224 0.64711 0.65098 0.67096 0.67379 0.69308 0.73886 0.77038 0.92107 0.93860 0.95017 0.97492 0.98202 0.98505 0.99509 0.99908 1.00509 1.02443 1.03096 1.03520 1.04532 1.04707 1.05882 1.06334 1.07734 1.08869 1.09305 1.11002 1.11323 1.12219 1.12708 1.14507 1.15213 1.18534 1.23551 1.24158 1.24870 1.27575 1.28398 1.28795 1.30560 1.30826 1.31769 1.32772 1.33161 1.34345 1.35001 1.35223 1.37077 1.38181 1.38427 1.38973 1.39574 1.40143 1.41382 1.42400 1.42642 1.44040 1.46304 1.47130 1.47905 1.47986 1.50458 1.52412 1.53848 1.54076 1.55108 1.56982 1.58842 1.60577 1.60645 1.62889 1.64522 1.66115 1.69315 1.71569 1.73496 1.74480 1.75179 1.76651 1.79480 1.80731 1.82804 1.84089 1.85260 1.98108 2.00027 2.00424 2.02121 2.02975 2.04799 2.08190 2.08873 2.13966 2.18451 2.20986 2.23638 2.27538 2.27941 2.28727 2.32005 2.34932 2.36937 2.37582 2.39505 2.41093 2.43336 2.45468 2.55473 2.60019 2.62011 2.64488 2.65963 2.68718 2.69676 2.70056 2.73551 2.74916 2.75714 2.78428 2.81052 2.83316 2.85414 2.93275 3.06788 3.08078 3.09409 3.10146 3.10861 3.11959 3.12507 3.13644 3.14325 3.15710 3.17032 3.17514 3.18344 3.19982 3.24165 3.25836 3.29303 3.30532 3.30847 3.32293 3.33618 3.35389 3.37864 3.45135 3.64987 3.66205 3.67772 3.70327 3.71768 3.74042 3.74698 3.76681 3.78140 3.79599 3.80325 3.81703 3.83174 3.83560 3.87251 3.89036 3.90151 3.91548 3.91832 3.92968 3.93339 3.94384 3.94665 3.95610 3.97302 4.07779 4.23760 4.24839 4.38648 4.63728 4.65121 4.99448 5.00813 5.02551 5.03548 5.04301 5.04568 5.05540 5.10392 5.35765 5.37327 5.38908 5.41863 5.43401 5.45988 5.47427 5.54550 5.62497 5.63720 5.66564 5.66708 5.68360 5.70328 5.73451 5.76262 6.31656 6.32173 6.34949 6.40253 6.42553 6.44018 6.51465 6.61753 6.63980 14.54809 49.86666 49.87909 49.90417 49.91415 49.92678 49.93090 49.94688 49.97396 66.82467 66.83484 66.84132 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.996996 -0.458962 -0.425257 -0.398664 -0.884588 0.590809 0.562340 0.384276 0.417969 -0.708157 0.329902 -0.788341 0.441310 0.394039 0.349043 -0.795236 0.419570 -0.753033 0.318645 -0.674201 0.375446 0.306004 -0.645319 0.353951 0.311202 -0.685683 0.305708 0.360228 -0.00000 3.90194703e-02 3.23033254e+00 1.95965752e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0992 8.2107 4.9810 9.6039 -96.0186 -81.5608 -64.9586 9.1876 0.8415 -2.6190 -15.1726 -0.7148 15.8874 9.1876 0.8415 -2.6190 -56.2261 60.9457 33.5349 47.8388 7.6611 44.9524 24.3493 39.9824 -17.8600 4.4807 -1810.1392 -1250.0826 -459.3814 40.9594 -66.5039 43.0829 -17.7999 -28.1027 -9.5376 -625.1771 -461.5164 -281.8572 32.0810 54.4166 13.1104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5578019 9.032E-9 1.169E-5 1.0611537,-11.8268333,10.7656796,6.0089355,-3.8706478,2.1974333 C01 [X(B1F3H16O8)] 1.7094817 2.6597369 2.0688886 -0.000019769 0.000023886 -0.000006074 -0.000001813 -0.000009693 0.000011001 -0.000019295 -0.000005929 0.000022440 0.000002752 -0.000020104 0.000003475 0.000009137 -0.000016599 -0.000001585 -0.000001237 0.000022201 0.000006655 -0.000010856 0.000010042 0.000005572 0.000019074 -0.000008154 -0.000024117 0.000010337 -0.000012515 0.000001264 0.000009739 -0.000004117 -0.000019286 0.000007470 -0.000002091 -0.000005179 0.000011214 0.000001928 0.000003703 0.000010601 0.000011177 -0.000012707 -0.000005587 -0.000015638 -0.000007035 0.000009600 0.000015654 0.000003986 0.000002830 0.000004143 0.000011350 0.000004728 -0.000005027 -0.000024736 0.000008037 0.000012306 0.000012705 -0.000008658 0.000006102 -0.000015891 0.000005479 0.000008444 0.000012066 -0.000008355 0.000017128 0.000001786 -0.000009735 0.000009159 0.000019159 -0.000000470 -0.000007825 -0.000002080 -0.000005576 -0.000013730 -0.000023620 0.000002629 -0.000018657 -0.000006234 -0.000012703 -0.000003114 0.000006147 -0.000000919 0.000003483 0.000007340 -0.000008653 -0.000002459 0.000019893 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4851,-1.8128,-.0574;.3484,-.8788,-1.1278;-.7055,-2.5354,.079;1.5701,-2.6466,-.301;.7381,-1.0792,1.2231;.0268,-.3853,1.4771;1.6515,-.6156,1.2658;.5038,2.4458,-.0972;-2.2936,1.8732,-1.7178;2.9861,.1502,1.2148;3.1066,.6848,2.0106;-1.0184,.6834,1.8125;-.7641,1.5137,1.3173;2.7838,.7826,.491;-1.0311,.9074,2.752;-.2781,2.7959,.3748;-.9729,2.8773,-.3168;-2.2177,2.8489,-1.597;-3.0721,3.1282,-1.2459;-3.037,-.8565,.6421;-2.4276,-.2578,1.12;-2.5073,-1.6578,.5193;1.8737,1.5098,-.8979;2.314,1.8559,-1.6847;1.403,.7101,-1.187;-2.284,.1153,-1.8737;-1.3603,-.1727,-1.8171;-2.667,-.2027,-1.0274; Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization 8h2O-BF3/ CONF220 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4851,-1.8128,-.0574;.3484,-.8788,-1.1278;-.7055,-2.5354,.079;1.5701,-2.6466,-.301;.7381,-1.0792,1.2231;.0268,-.3853,1.4771;1.6515,-.6156,1.2658;.5038,2.4458,-.0972;-2.2936,1.8732,-1.7178;2.9861,.1502,1.2148;3.1066,.6848,2.0106;-1.0184,.6834,1.8125;-.7641,1.5137,1.3173;2.7838,.7826,.491;-1.0311,.9074,2.752;-.2781,2.7959,.3748;-.9729,2.8773,-.3168;-2.2176,2.8489,-1.597;-3.0721,3.1282,-1.2459;-3.037,-.8565,.6421;-2.4276,-.2578,1.12;-2.5073,-1.6578,.5193;1.8737,1.5098,-.8979;2.314,1.8559,-1.6847;1.403,.7101,-1.187;-2.284,.1153,-1.8737;-1.3603,-.1727,-1.8171;-2.667,-.2027,-1.0274; Optimization 8h2O-BF3/ CONF220 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF220/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 12 13 14 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 26 11 14 13 15 21 16 23 17 18 19 21 22 28 24 25 27 28 1.4272 1.3994 1.3899 1.4973 1.0256 1.0252 1.532 1.5395 0.9781 0.9861 1.7649 0.9662 0.9822 0.9997 0.966 1.8306 1.6638 1.8128 0.9837 1.7858 0.9651 0.9788 0.9684 1.8308 0.9658 0.9719 0.9692 0.9818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 4 1 1 6 7 7 11 6 6 6 13 13 15 8 8 13 9 9 17 21 21 22 14 14 24 9 9 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 21 15 21 21 13 17 17 17 19 19 22 28 28 24 25 25 27 28 28 109.2443 109.6249 109.6964 111.8043 108.2674 108.1705 115.2133 114.0651 107.5584 110.8594 99.5691 106.0463 107.3066 112.5634 94.8038 107.0048 115.8156 118.492 103.362 104.7695 104.8149 99.0481 105.2312 110.5956 103.1447 95.7975 93.9743 122.6159 98.1089 105.8626 107.2139 104.1426 103.0236 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A46 A47 A48 A49 5 5 18 12 10 16 12 20 5 5 18 12 10 16 12 20 6 7 9 13 14 17 21 28 6 7 9 13 14 17 21 28 12 10 26 16 23 18 20 26 12 10 26 16 23 18 20 26 8 8 1 2 1 20 1 2 8 8 1 2 1 20 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.9138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.6262 174.9857 174.2464 158.1936 175.5465 168.1737 168.8135 179.4847 182.8343 181.5128 180.2714 176.1286 183.6566 181.6777 181.8436 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 4 4 1 1 6 6 1 1 1 7 7 7 7 7 11 11 6 6 15 15 21 21 6 6 13 13 15 15 8 8 13 13 17 17 19 19 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 23 23 23 23 16 16 16 16 16 16 20 20 20 20 20 20 18 18 18 18 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 21 13 15 21 24 25 24 25 8 17 8 17 8 17 22 28 22 28 22 28 9 19 9 19 27 28 27 28 9 27 9 27 56.7563 -68.3758 -62.3756 172.4923 176.2909 51.1589 174.8683 64.1809 47.8005 -62.8869 -83.9067 158.8269 34.8945 43.6373 -73.6292 162.4385 -146.087 -34.8589 103.0661 -145.7058 1.5079 110.222 122.5034 -128.7825 -100.7187 7.9954 9.3764 -84.885 119.1485 24.8871 -108.1003 157.6383 66.932 176.396 -40.0947 69.3693 -40.4537 67.6639 -154.3255 -46.2078 -46.3415 63.3105 -149.6051 -39.9531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00149 0.00194 0.00215 0.00258 0.00288 0.00369 0.00420 0.00454 0.00550 0.00676 0.00725 0.00846 0.00894 0.00956 0.00980 0.01054 0.01064 0.01153 0.01189 0.01241 0.01314 0.01363 0.01453 0.01547 0.01710 0.01810 0.01841 0.01899 0.01948 0.02040 0.02261 0.02405 0.02685 0.02774 0.03072 0.03475 0.04075 0.04435 0.04610 0.05495 0.05926 0.06084 0.06289 0.07023 0.07418 0.07768 0.08376 0.09585 0.09851 0.12106 0.12365 0.14240 0.18741 0.19478 0.26707 0.29127 0.33201 0.34418 0.35120 0.39589 0.40519 0.44098 0.44225 0.45362 0.45718 0.46826 0.47286 0.49251 0.50725 0.51157 0.52287 0.52371 0.52494 0.52667 0.63785 0.77290 1.43072 Angle between quadratic step and forces= 76.14 degrees. 1 2 3 0.00108864 0.00000180 0.00000000 0.00000186 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.69692 2.64444 2.62654 2.82946 1.93817 1.93728 2.89508 2.90932 1.84840 1.86345 3.33510 1.82587 1.85602 1.88915 1.82548 3.45935 3.14419 3.42567 1.85892 3.37473 1.82375 1.84974 1.82995 3.45968 1.82506 1.83654 1.83150 1.85528 1.90667 1.91332 1.91456 1.95135 1.88962 1.88793 2.01085 1.99081 1.87725 1.93486 1.73781 1.85086 1.87285 1.96460 1.65464 1.86759 2.02136 2.06808 1.80401 1.82857 1.82936 1.72872 1.83663 1.93026 1.80021 1.67198 1.64016 2.14005 1.71232 1.84765 1.87124 1.81763 1.79810 3.10518 3.06525 3.05408 3.04117 2.76100 3.06386 2.93518 2.94635 3.13260 3.19106 3.16800 3.14633 3.07402 3.20541 3.17087 3.17377 0.99058 -1.19338 -1.08866 3.01056 3.07686 0.89289 3.05203 1.12017 0.83428 -1.09758 -1.46445 2.77205 0.60902 0.76161 -1.28507 2.83509 -2.54970 -0.60840 1.79884 -2.54305 0.02632 1.92374 2.13809 -2.24768 -1.75787 0.13955 0.16365 -1.48152 2.07953 0.43436 -1.88671 2.75131 1.16818 3.07869 -0.69978 1.21072 -0.70605 1.18096 -2.69349 -0.80648 -0.80881 1.10498 -2.61110 -0.69731 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00008 -0.00001 0.00018 -0.00009 -0.00064 0.00034 0.00007 0.00004 -0.00034 0.00001 -0.00005 0.00008 0.00001 0.00035 -0.00052 0.00041 0.00003 -0.00053 0.00000 -0.00001 -0.00001 -0.00048 0.00001 0.00001 0.00001 0.00003 0.00007 -0.00004 0.00001 -0.00003 -0.00005 0.00003 -0.00007 0.00002 -0.00006 0.00001 -0.00003 0.00003 0.00002 0.00003 0.00071 -0.00000 -0.00054 -0.00012 -0.00013 -0.00009 0.00034 -0.00013 0.00008 0.00333 0.00002 -0.00030 0.00033 0.00111 -0.00056 -0.00007 -0.00064 0.00074 0.00004 0.00011 0.00016 -0.00008 0.00023 -0.00023 0.00030 -0.00050 0.00020 -0.00026 0.00022 0.00017 0.00015 0.00031 0.00096 -0.00036 0.00020 0.00027 0.00038 0.00020 0.00032 0.00025 0.00036 0.00057 0.00051 0.00067 0.00060 0.00003 -0.00005 -0.00029 -0.00001 -0.00010 -0.00034 -0.00017 -0.00046 -0.00018 -0.00046 0.00020 0.00020 0.00019 0.00019 -0.00054 -0.00054 0.00059 0.00030 0.00081 0.00052 0.00023 -0.00006 0.00104 0.00204 0.00120 0.00220 -0.00109 -0.00099 -0.00473 -0.00463 0.00017 -0.00034 0.00014 -0.00037 -0.00005 0.00003 0.00008 -0.00001 0.00018 -0.00009 -0.00064 0.00034 0.00007 0.00004 -0.00034 0.00001 -0.00005 0.00008 0.00001 0.00035 -0.00052 0.00041 0.00003 -0.00053 0.00000 -0.00001 -0.00001 -0.00048 0.00001 0.00001 0.00001 0.00003 0.00007 -0.00004 0.00001 -0.00003 -0.00005 0.00003 -0.00007 0.00002 -0.00006 0.00001 -0.00003 0.00003 0.00002 0.00003 0.00071 -0.00000 -0.00054 -0.00012 -0.00013 -0.00009 0.00034 -0.00013 0.00008 0.00333 0.00002 -0.00030 0.00033 0.00111 -0.00056 -0.00007 -0.00064 0.00074 0.00004 0.00011 0.00016 -0.00008 0.00023 -0.00023 0.00030 -0.00050 0.00020 -0.00026 0.00022 0.00017 0.00015 0.00031 0.00096 -0.00036 0.00020 0.00027 0.00038 0.00020 0.00032 0.00025 0.00036 0.00057 0.00051 0.00067 0.00060 0.00003 -0.00005 -0.00030 -0.00001 -0.00010 -0.00034 -0.00017 -0.00046 -0.00018 -0.00046 0.00020 0.00020 0.00019 0.00019 -0.00054 -0.00054 0.00059 0.00030 0.00081 0.00052 0.00023 -0.00006 0.00104 0.00204 0.00120 0.00220 -0.00109 -0.00099 -0.00473 -0.00463 0.00017 -0.00034 0.00014 -0.00037 2.69688 2.64446 2.62662 2.82944 1.93835 1.93718 2.89444 2.90967 1.84847 1.86349 3.33476 1.82587 1.85597 1.88923 1.82549 3.45970 3.14368 3.42608 1.85895 3.37419 1.82376 1.84973 1.82994 3.45920 1.82507 1.83655 1.83151 1.85532 1.90674 1.91328 1.91457 1.95133 1.88957 1.88796 2.01079 1.99083 1.87719 1.93488 1.73778 1.85089 1.87287 1.96463 1.65535 1.86758 2.02083 2.06795 1.80388 1.82848 1.82970 1.72859 1.83671 1.93358 1.80023 1.67168 1.64049 2.14116 1.71177 1.84758 1.87059 1.81837 1.79815 3.10529 3.06541 3.05400 3.04140 2.76077 3.06416 2.93469 2.94656 3.13234 3.19128 3.16817 3.14648 3.07434 3.20638 3.17051 3.17397 0.99085 -1.19300 -1.08846 3.01088 3.07710 0.89325 3.05260 1.12067 0.83494 -1.09699 -1.46442 2.77200 0.60873 0.76160 -1.28517 2.83475 -2.54987 -0.60887 1.79867 -2.54351 0.02652 1.92393 2.13828 -2.24748 -1.75842 0.13900 0.16424 -1.48122 2.08035 0.43488 -1.88648 2.75125 1.16923 3.08074 -0.69858 1.21293 -0.70714 1.17997 -2.69822 -0.81111 -0.80865 1.10464 -2.61096 -0.69768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.008707 0.001089 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.019023e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 948.2760296045 28 28 28 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) -0.0302918031 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.427151 0.000000 1.399376 2.304669 0.000000 1.389908 2.302398 2.309760 0.000000 1.497283 2.391445 2.348114 2.339157 0.000000 2.145259 2.670693 2.667156 3.264409 1.025634 0.000000 2.131818 2.738058 3.263372 2.566376 1.025162 1.654471 0.000000 4.258745 3.484124 5.128889 5.206750 3.771415 3.274316 3.542213 0.000000 4.905523 3.860313 5.018595 6.112583 5.153352 4.548907 5.537163 3.283226 0.000000 3.424445 3.674775 4.704290 3.482059 2.562176 3.018740 1.539547 3.626623 6.280407 0.000000 4.169755 4.461193 5.350978 4.336152 3.056384 3.303796 2.088804 3.784007 6.669017 0.966207 0.000000 3.462279 3.599181 3.669235 4.717554 2.557216 1.532010 3.019029 3.011681 3.937600 4.083763 4.129786 0.000000 3.809978 3.597353 4.234676 5.037429 2.998182 2.063413 3.220598 2.115964 3.417637 3.991707 4.018807 0.999697 0.000000 3.510144 3.363375 4.832647 3.722891 2.861317 3.152377 1.958973 2.882784 5.643442 0.982162 1.556539 4.026516 3.715540 0.000000 4.194169 4.488576 4.370842 5.358914 3.068302 2.101411 3.424155 3.583421 4.744065 4.367384 4.209533 0.966002 1.580317 4.436356 0.000000 4.691317 4.019169 5.356541 5.787254 4.094912 3.380522 4.019374 0.978131 3.048394 4.284782 4.311454 2.660378 1.663836 3.666285 3.128016 0.000000 4.918272 4.063505 5.433732 6.081107 4.577400 3.855131 4.646767 1.554021 2.171510 5.045351 5.183246 3.057637 2.138460 4.376384 3.647117 0.983697 0.000000 5.604108 4.549818 5.838342 6.799023 5.667406 4.994764 5.930341 3.133376 0.986097 6.501335 6.785712 4.213318 3.519688 5.800332 4.908269 2.766347 1.785828 0.000000 6.203142 5.269754 6.279525 7.469317 6.189998 5.418740 6.529741 3.817388 1.550425 7.185034 7.399456 4.421365 3.808283 6.542977 5.008086 3.247132 2.309355 0.965089 0.000000 3.716010 3.820273 2.927774 5.031809 3.826066 3.210298 4.735929 4.897826 3.684151 6.133401 6.480144 2.795617 3.352548 6.049073 3.403912 4.585038 4.372771 4.406204 4.409443 0.000000 3.505399 3.625605 3.039221 4.868978 3.272190 2.483527 4.097366 4.169444 3.551398 5.429848 5.684131 1.830609 2.438116 5.351356 2.443654 3.807981 3.742937 4.132529 4.180650 0.978842 0.000000 3.051351 3.387488 2.051976 4.274990 3.370858 2.992966 4.351857 5.126949 4.185458 5.824875 6.263156 3.060989 3.705882 5.826822 3.707297 4.982449 4.860055 4.987242 5.132268 0.968366 1.525444 0.000000 3.697800 2.843326 4.895882 4.209933 3.534216 3.555647 3.041098 1.842157 4.262669 2.747565 3.264968 4.048810 3.444556 1.812787 4.703434 2.811340 3.210985 4.361281 5.215473 5.664371 5.069225 5.588751 0.000000 4.410426 3.413508 5.613480 4.768647 4.421891 4.500094 3.905466 2.478829 4.607747 3.430407 3.956594 4.970873 4.313206 2.471084 5.636805 3.441475 3.703755 4.640001 5.551727 6.434583 5.900569 6.359862 0.965780 0.000000 2.912656 1.907975 4.072095 3.475692 3.074460 3.192357 2.799241 2.237943 3.911417 2.930555 3.623195 3.854934 3.407878 2.174331 4.634608 3.100855 3.331429 4.225088 5.086947 5.051071 4.575218 4.879403 0.971857 1.546071 0.000000 3.831926 2.911027 3.651090 4.995477 4.488864 4.100950 5.087107 4.044588 1.764858 6.108445 6.668617 3.938523 3.801030 5.632029 4.857397 4.032975 3.431001 2.748417 3.176946 2.800081 3.020256 2.986618 4.492518 4.920049 3.797252 0.000000 3.031813 1.973194 3.099457 4.123828 3.803715 3.580655 4.332636 3.645396 2.250877 5.309186 5.944737 3.744818 3.608871 4.838771 4.706621 3.845491 3.421013 3.148552 3.761952 3.054013 3.126241 2.996714 3.759497 4.199133 2.968500 0.969190 0.000000 3.669985 3.091942 3.242414 4.945012 4.174708 3.682739 4.907042 4.234806 2.219305 6.091734 6.584224 3.401178 3.473433 5.743516 4.265318 4.082220 3.586284 3.136638 3.362516 1.830785 2.161468 2.129615 4.854562 5.429543 4.174142 0.981774 1.527110 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6195,-.9571,-.3719;.6712,-.3875,-1.2736;1.2411,-2.271,-.0739;2.8898,-.9003,-.9331;1.637,-.173,.9036;.7323,-.0937,1.3801;2.02,.7731,.8074;-1.0969,2.2914,.0815;-3.161,-.0345,-.9716;2.4963,2.2172,.5672;2.4301,2.7405,1.3767;-.6373,.0584,2.0494;-1.098,.8304,1.6121;1.7741,2.5319,-.0194;-.5691,.2664,2.9903;-1.7824,2.0743,.7445;-2.5059,1.6526,.2284;-3.7004,.7625,-.7566;-4.4223,.4386,-.204;-1.4072,-2.4767,1.1574;-1.231,-1.6036,1.5632;-.5361,-2.7489,.8337;.3165,2.4278,-1.0921;.2331,2.9378,-1.908;.4146,1.5008,-1.3672;-2.0675,-1.3726,-1.3297;-1.1936,-.9906,-1.5021;-1.9461,-1.8212,-.4649; 0.6299539 0.4789541 0.3718268 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= 360 RedAO= T EigKep= 1.34D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 367 367 370 370 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.557801873215 -936.557801873 1 9.335122808953e+02 -4.115640139854e+03 1.297312837832e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.91D+01 1.19D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.89D+00 1.68D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.14D-02 2.34D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.14D-04 9.42D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.82D-07 3.89D-05. 54 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.53D-10 1.23D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.18D-13 3.09D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.48D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 483 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.291 0.420 105.958 -0.178 -1.111 101.579 99.691 0.378 99.338 -0.897 -1.174 96.230 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7496.900S Fri May 5 11:32:00 2023 -24.66147 -24.65656 -24.65295 -19.17107 -19.14277 -19.14115 -19.14086 -19.12236 -19.12213 -19.12101 -19.11680 -6.87709 -1.21464 -1.17138 -1.16957 -1.07138 -1.03513 -1.03127 -1.02165 -1.01821 -1.01259 -1.00096 -0.99637 -0.60023 -0.58802 -0.55797 -0.54981 -0.54712 -0.53730 -0.53380 -0.53112 -0.52652 -0.52305 -0.51314 -0.50552 -0.44911 -0.44301 -0.43425 -0.42785 -0.42029 -0.41567 -0.40959 -0.40618 -0.39974 -0.39556 -0.38923 -0.38173 -0.38057 -0.37367 -0.34195 -0.33978 -0.33735 -0.32543 -0.32191 -0.32024 -0.31758 -0.00580 0.02244 0.02526 0.02905 0.05530 0.07030 0.07139 0.08011 0.08985 0.10967 0.11465 0.12732 0.12974 0.13529 0.13775 0.13969 0.14893 0.15886 0.16463 0.17037 0.17340 0.17671 0.18127 0.18472 0.19947 0.20188 0.20484 0.21085 0.21700 0.22108 0.23049 0.23532 0.23971 0.24552 0.25285 0.25590 0.25931 0.26096 0.26596 0.27314 0.27733 0.27825 0.28084 0.28441 0.29379 0.29541 0.30095 0.30681 0.30889 0.32048 0.33086 0.33738 0.35007 0.36260 0.37453 0.38490 0.39142 0.39836 0.40139 0.43303 0.44037 0.46019 0.46806 0.47124 0.48470 0.49057 0.51204 0.51444 0.51746 0.52605 0.54445 0.54609 0.55140 0.55820 0.57888 0.58447 0.58851 0.60055 0.60440 0.61864 0.63224 0.64711 0.65098 0.67096 0.67379 0.69308 0.73886 0.77038 0.92107 0.93860 0.95017 0.97492 0.98202 0.98505 0.99509 0.99908 1.00509 1.02443 1.03096 1.03520 1.04532 1.04707 1.05882 1.06334 1.07734 1.08869 1.09305 1.11002 1.11323 1.12219 1.12708 1.14507 1.15213 1.18534 1.23551 1.24158 1.24870 1.27575 1.28398 1.28795 1.30560 1.30826 1.31769 1.32772 1.33161 1.34345 1.35001 1.35223 1.37077 1.38181 1.38427 1.38973 1.39574 1.40143 1.41382 1.42400 1.42642 1.44040 1.46304 1.47130 1.47905 1.47986 1.50458 1.52412 1.53848 1.54076 1.55108 1.56982 1.58842 1.60577 1.60645 1.62889 1.64522 1.66115 1.69315 1.71569 1.73496 1.74480 1.75179 1.76651 1.79480 1.80731 1.82804 1.84089 1.85260 1.98108 2.00027 2.00424 2.02121 2.02975 2.04799 2.08190 2.08873 2.13966 2.18451 2.20986 2.23638 2.27538 2.27941 2.28727 2.32005 2.34932 2.36937 2.37582 2.39505 2.41093 2.43336 2.45468 2.55473 2.60019 2.62011 2.64488 2.65963 2.68718 2.69676 2.70056 2.73551 2.74916 2.75714 2.78428 2.81052 2.83316 2.85414 2.93275 3.06788 3.08078 3.09409 3.10146 3.10861 3.11959 3.12507 3.13644 3.14325 3.15710 3.17032 3.17514 3.18344 3.19982 3.24165 3.25835 3.29303 3.30532 3.30847 3.32293 3.33617 3.35389 3.37864 3.45135 3.64987 3.66205 3.67772 3.70327 3.71768 3.74042 3.74698 3.76681 3.78140 3.79599 3.80325 3.81703 3.83174 3.83560 3.87251 3.89036 3.90151 3.91548 3.91832 3.92968 3.93339 3.94384 3.94665 3.95610 3.97302 4.07779 4.23760 4.24839 4.38648 4.63728 4.65121 4.99448 5.00813 5.02550 5.03548 5.04301 5.04568 5.05540 5.10392 5.35765 5.37327 5.38908 5.41863 5.43401 5.45988 5.47427 5.54550 5.62497 5.63720 5.66564 5.66708 5.68360 5.70328 5.73451 5.76262 6.31656 6.32173 6.34949 6.40253 6.42553 6.44018 6.51465 6.61753 6.63980 14.54809 49.86666 49.87909 49.90417 49.91415 49.92678 49.93090 49.94688 49.97396 66.82467 66.83484 66.84132 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.996997 -0.458962 -0.425257 -0.398664 -0.884588 0.590809 0.562340 0.384277 0.417969 -0.708156 0.329902 -0.788341 0.441310 0.394039 0.349043 -0.795237 0.419571 -0.753033 0.318645 -0.674201 0.375447 0.306005 -0.645318 0.353951 0.311201 -0.685684 0.305709 0.360229 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.996997 -0.458962 -0.425257 -0.398664 0.268561 0.015784 0.002012 0.008610 -0.016419 0.007250 0.019834 -0.019746 0.00000 3.90211082e-02 3.23033232e+00 1.95965796e+00 1.06290808e+02 4.19822822e-01 1.05958478e+02 -1.78142195e-01 -1.11124001e+00 1.01578796e+02 -11.2747 -11.2455 -0.0001 0.0004 0.0008 13.5051 31.2583 43.2492 45.9699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9181 41.3448 44.3131 54.8840 59.1514 68.9872 73.3817 97.1493 103.2621 107.2561 127.4142 143.8141 178.7048 189.3827 201.3918 203.1895 209.7710 228.1195 238.1429 252.2665 259.5893 281.0951 292.5311 298.6794 316.3693 343.5193 353.3904 356.0859 386.5593 389.8962 409.5498 427.9645 480.3648 490.6240 502.5806 513.9672 522.7246 529.6955 540.6365 600.0021 655.1298 667.9923 718.3104 736.6228 741.1976 775.0235 828.2210 904.9647 916.6126 987.3574 1012.6590 1055.1981 1206.3521 1334.0838 1586.0827 1604.3196 1609.1193 1623.5376 1638.5666 1650.2707 1657.3484 1715.1045 2557.4041 2708.0832 3096.7481 3352.4746 3428.9507 3464.2635 3466.7137 3539.2679 3541.9647 3689.6599 3756.6711 3770.4165 3815.8151 3817.4479 3828.5734 3831.2155 5.8354 6.7502 5.7860 7.2600 7.3242 7.1999 5.5817 6.8101 8.2043 7.2938 7.0630 5.5609 5.3361 5.0842 4.2563 5.9195 4.2656 6.0941 6.2521 4.3805 1.2649 1.1925 2.0423 1.8636 1.2255 1.0831 4.7337 2.3606 1.0728 1.3484 1.1829 1.3885 1.1719 2.4963 4.7122 4.7400 1.1863 1.4197 1.0930 1.0482 1.0361 1.0488 1.0641 2.3982 1.6078 1.0456 1.0533 1.7466 2.1223 7.9792 1.2892 3.0127 1.0904 1.1512 1.0807 1.0764 1.0728 1.0703 1.0773 1.0673 1.0749 1.0630 1.1266 1.0527 1.0697 1.0654 1.0635 1.0636 1.0632 1.0629 1.0692 1.0546 1.0654 1.0667 1.0678 1.0661 1.0668 1.0743 0.0031 0.0068 0.0067 0.0129 0.0151 0.0202 0.0177 0.0379 0.0515 0.0494 0.0676 0.0678 0.1004 0.1074 0.1017 0.1440 0.1106 0.1868 0.2089 0.1642 0.0502 0.0555 0.1030 0.0979 0.0723 0.0753 0.3483 0.1764 0.0945 0.1208 0.1169 0.1498 0.1593 0.3540 0.7013 0.7377 0.1910 0.2347 0.1882 0.2223 0.2620 0.2757 0.3235 0.7667 0.5204 0.3700 0.4257 0.8428 1.0506 4.5831 0.7789 1.9764 0.9349 1.2072 1.6017 1.6323 1.6366 1.6621 1.7042 1.7125 1.7397 1.8424 4.3415 4.5488 6.0439 7.0552 7.3670 7.5204 7.5287 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5578019 6.145E-9 1.17E-5 0.2101323 0.2337494 -936.3240525 -936.3231083 -936.4001335 1.0611544,-11.8268332,10.7656788,6.0089367,-3.8706519,2.1974302 C01 [X(B1F3H16O8)] 1.7094826 2.6597358 2.0688894 2.281774 -0.01259 0.0154071 0.0286009 2.3941818 0.0335542 0.0506675 0.0685197 2.3560128 -0.7294601 0.0207653 -0.0909337 0.0235643 -1.0224752 0.3726592 -0.1152015 0.3554295 -1.051948 -1.1872474 -0.2863352 0.0620704 -0.2932814 -0.8160914 0.0119452 0.0610628 0.004768 -0.5946594 -1.0013575 0.3644781 0.1042882 0.3293447 -0.8842879 -0.0922391 0.0949132 -0.1131076 -0.6214411 -1.47546 -0.0333289 0.0127023 -0.0166574 -1.2531046 -0.3874959 -0.017385 -0.4029615 -1.1380266 0.9570008 -0.6102393 -0.281684 -0.6091029 0.9730687 0.2280547 -0.2695738 0.2208432 0.4869829 1.3761502 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-0.1401117 -0.1378153 -0.1596041 0.8348473 106.6990792|0.0659822|105.456467|0.2227175|-1.204164|101.6725361 -0.000019888 0.000023886 -0.000006115 -0.000001824 -0.000009736 0.000011051 -0.000019219 -0.000005881 0.000022435 0.000002764 -0.000020105 0.000003467 0.000009152 -0.000016711 -0.000001625 -0.000001323 0.000022294 0.000006685 -0.000010743 0.000010073 0.000005589 0.000019227 -0.000008257 -0.000024198 0.000010358 -0.000012489 0.000001318 0.000009647 -0.000003949 -0.000019247 0.000007472 -0.000002179 -0.000005324 0.000011226 0.000001957 0.000003710 0.000010577 0.000011110 -0.000012681 -0.000005518 -0.000015729 -0.000006903 0.000009609 0.000015647 0.000003942 0.000002834 0.000004278 0.000011525 0.000004578 -0.000005047 -0.000024855 0.000008102 0.000012254 0.000012649 -0.000008715 0.000006120 -0.000015862 0.000005358 0.000008496 0.000012045 -0.000008292 0.000017193 0.000001810 -0.000009658 0.000009058 0.000019131 -0.000000495 -0.000007856 -0.000002207 -0.000005646 -0.000013789 -0.000023522 0.000002691 -0.000018537 -0.000006223 -0.000012837 -0.000003049 0.000005949 -0.000000716 0.000003446 0.000007368 -0.000008720 -0.000002498 0.000020086 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4851,-1.8128,-.0574;.3484,-.8788,-1.1278;-.7055,-2.5354,.079;1.5701,-2.6466,-.301;.7381,-1.0792,1.2231;.0268,-.3853,1.4771;1.6515,-.6156,1.2658;.5038,2.4458,-.0972;-2.2936,1.8732,-1.7178;2.9861,.1502,1.2148;3.1066,.6848,2.0106;-1.0184,.6834,1.8125;-.7641,1.5137,1.3173;2.7838,.7826,.491;-1.0311,.9074,2.752;-.2781,2.7959,.3748;-.9729,2.8773,-.3168;-2.2177,2.8489,-1.597;-3.0721,3.1282,-1.2459;-3.037,-.8565,.6421;-2.4276,-.2578,1.12;-2.5073,-1.6578,.5193;1.8737,1.5098,-.8979;2.314,1.8559,-1.6847;1.403,.7101,-1.187;-2.284,.1153,-1.8737;-1.3603,-.1727,-1.8171;-2.667,-.2027,-1.0274; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4851,-1.8128,-.0574;.3484,-.8788,-1.1278;-.7055,-2.5354,.079;1.5701,-2.6466,-.301;.7381,-1.0792,1.2231;.0268,-.3853,1.4771;1.6515,-.6156,1.2658;.5038,2.4458,-.0972;-2.2936,1.8732,-1.7178;2.9861,.1502,1.2148;3.1066,.6848,2.0106;-1.0184,.6834,1.8125;-.7641,1.5137,1.3173;2.7838,.7826,.491;-1.0311,.9074,2.752;-.2781,2.7959,.3748;-.9729,2.8773,-.3168;-2.2176,2.8489,-1.597;-3.0721,3.1282,-1.2459;-3.037,-.8565,.6421;-2.4276,-.2578,1.12;-2.5073,-1.6578,.5193;1.8737,1.5098,-.8979;2.314,1.8559,-1.6847;1.403,.7101,-1.187;-2.284,.1153,-1.8737;-1.3603,-.1727,-1.8171;-2.667,-.2027,-1.0274; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF220 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 948.2760296045 28 28 28 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) -0.0302918031 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.427151 0.000000 1.399376 2.304669 0.000000 1.389908 2.302398 2.309760 0.000000 1.497283 2.391445 2.348114 2.339157 0.000000 2.145259 2.670693 2.667156 3.264409 1.025634 0.000000 2.131818 2.738058 3.263372 2.566376 1.025162 1.654471 0.000000 4.258745 3.484124 5.128889 5.206750 3.771415 3.274316 3.542213 0.000000 4.905523 3.860313 5.018595 6.112583 5.153352 4.548907 5.537163 3.283226 0.000000 3.424445 3.674775 4.704290 3.482059 2.562176 3.018740 1.539547 3.626623 6.280407 0.000000 4.169755 4.461193 5.350978 4.336152 3.056384 3.303796 2.088804 3.784007 6.669017 0.966207 0.000000 3.462279 3.599181 3.669235 4.717554 2.557216 1.532010 3.019029 3.011681 3.937600 4.083763 4.129786 0.000000 3.809978 3.597353 4.234676 5.037429 2.998182 2.063413 3.220598 2.115964 3.417637 3.991707 4.018807 0.999697 0.000000 3.510144 3.363375 4.832647 3.722891 2.861317 3.152377 1.958973 2.882784 5.643442 0.982162 1.556539 4.026516 3.715540 0.000000 4.194169 4.488576 4.370842 5.358914 3.068302 2.101411 3.424155 3.583421 4.744065 4.367384 4.209533 0.966002 1.580317 4.436356 0.000000 4.691317 4.019169 5.356541 5.787254 4.094912 3.380522 4.019374 0.978131 3.048394 4.284782 4.311454 2.660378 1.663836 3.666285 3.128016 0.000000 4.918272 4.063505 5.433732 6.081107 4.577400 3.855131 4.646767 1.554021 2.171510 5.045351 5.183246 3.057637 2.138460 4.376384 3.647117 0.983697 0.000000 5.604108 4.549818 5.838342 6.799023 5.667406 4.994764 5.930341 3.133376 0.986097 6.501335 6.785712 4.213318 3.519688 5.800332 4.908269 2.766347 1.785828 0.000000 6.203142 5.269754 6.279525 7.469317 6.189998 5.418740 6.529741 3.817388 1.550425 7.185034 7.399456 4.421365 3.808283 6.542977 5.008086 3.247132 2.309355 0.965089 0.000000 3.716010 3.820273 2.927774 5.031809 3.826066 3.210298 4.735929 4.897826 3.684151 6.133401 6.480144 2.795617 3.352548 6.049073 3.403912 4.585038 4.372771 4.406204 4.409443 0.000000 3.505399 3.625605 3.039221 4.868978 3.272190 2.483527 4.097366 4.169444 3.551398 5.429848 5.684131 1.830609 2.438116 5.351356 2.443654 3.807981 3.742937 4.132529 4.180650 0.978842 0.000000 3.051351 3.387488 2.051976 4.274990 3.370858 2.992966 4.351857 5.126949 4.185458 5.824875 6.263156 3.060989 3.705882 5.826822 3.707297 4.982449 4.860055 4.987242 5.132268 0.968366 1.525444 0.000000 3.697800 2.843326 4.895882 4.209933 3.534216 3.555647 3.041098 1.842157 4.262669 2.747565 3.264968 4.048810 3.444556 1.812787 4.703434 2.811340 3.210985 4.361281 5.215473 5.664371 5.069225 5.588751 0.000000 4.410426 3.413508 5.613480 4.768647 4.421891 4.500094 3.905466 2.478829 4.607747 3.430407 3.956594 4.970873 4.313206 2.471084 5.636805 3.441475 3.703755 4.640001 5.551727 6.434583 5.900569 6.359862 0.965780 0.000000 2.912656 1.907975 4.072095 3.475692 3.074460 3.192357 2.799241 2.237943 3.911417 2.930555 3.623195 3.854934 3.407878 2.174331 4.634608 3.100855 3.331429 4.225088 5.086947 5.051071 4.575218 4.879403 0.971857 1.546071 0.000000 3.831926 2.911027 3.651090 4.995477 4.488864 4.100950 5.087107 4.044588 1.764858 6.108445 6.668617 3.938523 3.801030 5.632029 4.857397 4.032975 3.431001 2.748417 3.176946 2.800081 3.020256 2.986618 4.492518 4.920049 3.797252 0.000000 3.031813 1.973194 3.099457 4.123828 3.803715 3.580655 4.332636 3.645396 2.250877 5.309186 5.944737 3.744818 3.608871 4.838771 4.706621 3.845491 3.421013 3.148552 3.761952 3.054013 3.126241 2.996714 3.759497 4.199133 2.968500 0.969190 0.000000 3.669985 3.091942 3.242414 4.945012 4.174708 3.682739 4.907042 4.234806 2.219305 6.091734 6.584224 3.401178 3.473433 5.743516 4.265318 4.082220 3.586284 3.136638 3.362516 1.830785 2.161468 2.129615 4.854562 5.429543 4.174142 0.981774 1.527110 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6195,-.9571,-.3719;.6712,-.3875,-1.2736;1.2411,-2.271,-.0739;2.8898,-.9003,-.9331;1.637,-.173,.9036;.7323,-.0937,1.3801;2.02,.7731,.8074;-1.0969,2.2914,.0815;-3.161,-.0345,-.9716;2.4963,2.2172,.5672;2.4301,2.7405,1.3767;-.6373,.0584,2.0494;-1.098,.8304,1.6121;1.7741,2.5319,-.0194;-.5691,.2664,2.9903;-1.7824,2.0743,.7445;-2.5059,1.6526,.2284;-3.7004,.7625,-.7566;-4.4223,.4386,-.204;-1.4072,-2.4767,1.1574;-1.231,-1.6036,1.5632;-.5361,-2.7489,.8337;.3165,2.4278,-1.0921;.2331,2.9378,-1.908;.4146,1.5008,-1.3672;-2.0675,-1.3726,-1.3297;-1.1936,-.9906,-1.5021;-1.9461,-1.8212,-.4649; 0.6299539 0.4789541 0.3718268 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= 360 RedAO= T EigKep= 1.34D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 367 370 370 370 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.557801873180 -936.557801873 1 9.335122708040e+02 -4.115640133346e+03 1.297312841415e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT103.800S Fri May 5 11:32:14 2023 -24.66147 -24.65656 -24.65295 -19.17106 -19.14277 -19.14115 -19.14086 -19.12236 -19.12213 -19.12101 -19.11680 -6.87709 -1.21464 -1.17138 -1.16957 -1.07138 -1.03513 -1.03127 -1.02165 -1.01821 -1.01259 -1.00096 -0.99636 -0.60023 -0.58802 -0.55797 -0.54981 -0.54712 -0.53730 -0.53380 -0.53112 -0.52652 -0.52305 -0.51314 -0.50552 -0.44911 -0.44301 -0.43425 -0.42785 -0.42029 -0.41567 -0.40959 -0.40618 -0.39974 -0.39556 -0.38923 -0.38173 -0.38057 -0.37367 -0.34195 -0.33978 -0.33735 -0.32543 -0.32190 -0.32024 -0.31758 -0.00580 0.02244 0.02526 0.02905 0.05530 0.07030 0.07139 0.08011 0.08985 0.10967 0.11465 0.12732 0.12974 0.13529 0.13775 0.13969 0.14893 0.15886 0.16463 0.17037 0.17340 0.17671 0.18127 0.18472 0.19947 0.20188 0.20484 0.21085 0.21700 0.22108 0.23049 0.23532 0.23971 0.24552 0.25285 0.25590 0.25931 0.26096 0.26596 0.27314 0.27733 0.27825 0.28084 0.28441 0.29379 0.29541 0.30095 0.30681 0.30889 0.32048 0.33086 0.33738 0.35007 0.36260 0.37453 0.38490 0.39142 0.39836 0.40139 0.43303 0.44037 0.46019 0.46806 0.47124 0.48470 0.49057 0.51204 0.51444 0.51746 0.52605 0.54445 0.54609 0.55140 0.55820 0.57888 0.58447 0.58851 0.60055 0.60440 0.61864 0.63224 0.64711 0.65098 0.67096 0.67379 0.69308 0.73886 0.77038 0.92107 0.93860 0.95017 0.97492 0.98202 0.98505 0.99509 0.99908 1.00509 1.02443 1.03096 1.03520 1.04532 1.04707 1.05882 1.06334 1.07734 1.08869 1.09305 1.11002 1.11323 1.12219 1.12708 1.14507 1.15213 1.18534 1.23551 1.24158 1.24870 1.27575 1.28398 1.28795 1.30560 1.30826 1.31769 1.32772 1.33161 1.34345 1.35001 1.35223 1.37077 1.38181 1.38427 1.38973 1.39574 1.40143 1.41382 1.42400 1.42642 1.44040 1.46304 1.47130 1.47905 1.47986 1.50458 1.52412 1.53848 1.54076 1.55108 1.56982 1.58842 1.60577 1.60645 1.62889 1.64522 1.66115 1.69315 1.71569 1.73496 1.74480 1.75179 1.76651 1.79480 1.80731 1.82804 1.84089 1.85260 1.98108 2.00027 2.00424 2.02121 2.02975 2.04799 2.08190 2.08873 2.13966 2.18451 2.20986 2.23638 2.27538 2.27941 2.28727 2.32005 2.34932 2.36937 2.37582 2.39505 2.41093 2.43336 2.45468 2.55473 2.60019 2.62011 2.64488 2.65963 2.68718 2.69676 2.70056 2.73551 2.74916 2.75714 2.78428 2.81052 2.83316 2.85414 2.93275 3.06788 3.08078 3.09409 3.10146 3.10861 3.11959 3.12507 3.13644 3.14325 3.15710 3.17032 3.17514 3.18344 3.19982 3.24165 3.25836 3.29303 3.30532 3.30847 3.32293 3.33618 3.35389 3.37864 3.45135 3.64987 3.66205 3.67772 3.70327 3.71768 3.74042 3.74698 3.76681 3.78140 3.79599 3.80325 3.81703 3.83174 3.83560 3.87251 3.89036 3.90151 3.91548 3.91832 3.92968 3.93339 3.94384 3.94665 3.95610 3.97302 4.07779 4.23760 4.24839 4.38648 4.63728 4.65121 4.99448 5.00813 5.02551 5.03548 5.04301 5.04568 5.05540 5.10392 5.35765 5.37327 5.38908 5.41863 5.43401 5.45988 5.47427 5.54550 5.62497 5.63720 5.66564 5.66708 5.68360 5.70328 5.73451 5.76262 6.31657 6.32173 6.34949 6.40253 6.42553 6.44018 6.51465 6.61753 6.63980 14.54809 49.86665 49.87909 49.90417 49.91415 49.92678 49.93090 49.94688 49.97396 66.82467 66.83484 66.84132 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.996996 -0.458962 -0.425257 -0.398664 -0.884587 0.590809 0.562340 0.384276 0.417969 -0.708158 0.329903 -0.788342 0.441310 0.394039 0.349044 -0.795236 0.419570 -0.753033 0.318645 -0.674200 0.375446 0.306004 -0.645320 0.353951 0.311202 -0.685682 0.305708 0.360228 -0.00000 0.0992 8.2107 4.9810 9.6039 -96.0186 -81.5609 -64.9586 9.1876 0.8415 -2.6190 -15.1726 -0.7148 15.8874 9.1876 0.8415 -2.6190 -56.2260 60.9458 33.5349 47.8388 7.6611 44.9524 24.3493 39.9824 -17.8600 4.4807 -1810.1394 -1250.0826 -459.3814 40.9595 -66.5040 43.0830 -17.7999 -28.1027 -9.5376 -625.1771 -461.5164 -281.8572 32.0810 54.4166 13.1105 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-174 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF220 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5578019 RMSD=8.841e-09 Dipole=1.709481,2.6597375,2.0688887 Quadrupole=1.0611511,-11.8268337,10.7656826,6.0089357,-3.8706473,2.1974362 PG=C01 [X(B1F3H16O8)] 0 0.4850736582 -1.8127568144 -0.0573989051 0 0.3484479486 -0.8788221294 -1.1278473937 0 -0.7054838493 -2.5354086613 0.0789873208 0 1.5700944437 -2.646566266 -0.3009870349 0 0.7381467196 -1.0791962502 1.2231090466 0 0.0268185203 -0.3853386125 1.4770770558 0 1.6515097022 -0.6156239082 1.2658351842 0 0.5038151747 2.4457602029 -0.0972478322 0 -2.2935982589 1.8731872525 -1.7178069112 0 2.9860658331 0.1502483992 1.2147918976 0 3.1066364058 0.6847796715 2.0105896958 0 -1.0183945603 0.6833513221 1.8124682445 0 -0.7641468875 1.5137440778 1.3172916227 0 2.7838160965 0.7826440814 0.4910424234 0 -1.0310986653 0.9074143785 2.7520395763 0 -0.278067791 2.7958515372 0.3748068989 0 -0.9728592792 2.8772915657 -0.3167797631 0 -2.2176504979 2.8489000263 -1.5969641397 0 -3.0721349051 3.128170373 -1.24587781 0 -3.0369875733 -0.8564728047 0.6421282088 0 -2.4275977565 -0.2578167167 1.1200254381 0 -2.5072624951 -1.6577531579 0.5193497041 0 1.8736533699 1.5097680023 -0.8978745471 0 2.3139974082 1.8558826629 -1.6846608405 0 1.4029869681 0.7101462664 -1.1869836553 0 -2.2839769098 0.1152508942 -1.8736583984 0 -1.3602648549 -0.172654991 -1.8171380958 0 -2.6669918033 -0.2026942134 -1.0274374305 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4851,-1.8128,-.0574;.3484,-.8788,-1.1278;-.7055,-2.5354,.079;1.5701,-2.6466,-.301;.7381,-1.0792,1.2231;.0268,-.3853,1.4771;1.6515,-.6156,1.2658;.5038,2.4458,-.0972;-2.2936,1.8732,-1.7178;2.9861,.1502,1.2148;3.1066,.6848,2.0106;-1.0184,.6834,1.8125;-.7641,1.5137,1.3173;2.7838,.7826,.491;-1.0311,.9074,2.752;-.2781,2.7959,.3748;-.9729,2.8773,-.3168;-2.2176,2.8489,-1.597;-3.0721,3.1282,-1.2459;-3.037,-.8565,.6421;-2.4276,-.2578,1.12;-2.5073,-1.6578,.5193;1.8737,1.5098,-.8979;2.314,1.8559,-1.6847;1.403,.7101,-1.187;-2.284,.1153,-1.8737;-1.3603,-.1727,-1.8171;-2.667,-.2027,-1.0274; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF220 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 948.2760296045 28 28 28 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) -0.0302918031 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.427151 0.000000 1.399376 2.304669 0.000000 1.389908 2.302398 2.309760 0.000000 1.497283 2.391445 2.348114 2.339157 0.000000 2.145259 2.670693 2.667156 3.264409 1.025634 0.000000 2.131818 2.738058 3.263372 2.566376 1.025162 1.654471 0.000000 4.258745 3.484124 5.128889 5.206750 3.771415 3.274316 3.542213 0.000000 4.905523 3.860313 5.018595 6.112583 5.153352 4.548907 5.537163 3.283226 0.000000 3.424445 3.674775 4.704290 3.482059 2.562176 3.018740 1.539547 3.626623 6.280407 0.000000 4.169755 4.461193 5.350978 4.336152 3.056384 3.303796 2.088804 3.784007 6.669017 0.966207 0.000000 3.462279 3.599181 3.669235 4.717554 2.557216 1.532010 3.019029 3.011681 3.937600 4.083763 4.129786 0.000000 3.809978 3.597353 4.234676 5.037429 2.998182 2.063413 3.220598 2.115964 3.417637 3.991707 4.018807 0.999697 0.000000 3.510144 3.363375 4.832647 3.722891 2.861317 3.152377 1.958973 2.882784 5.643442 0.982162 1.556539 4.026516 3.715540 0.000000 4.194169 4.488576 4.370842 5.358914 3.068302 2.101411 3.424155 3.583421 4.744065 4.367384 4.209533 0.966002 1.580317 4.436356 0.000000 4.691317 4.019169 5.356541 5.787254 4.094912 3.380522 4.019374 0.978131 3.048394 4.284782 4.311454 2.660378 1.663836 3.666285 3.128016 0.000000 4.918272 4.063505 5.433732 6.081107 4.577400 3.855131 4.646767 1.554021 2.171510 5.045351 5.183246 3.057637 2.138460 4.376384 3.647117 0.983697 0.000000 5.604108 4.549818 5.838342 6.799023 5.667406 4.994764 5.930341 3.133376 0.986097 6.501335 6.785712 4.213318 3.519688 5.800332 4.908269 2.766347 1.785828 0.000000 6.203142 5.269754 6.279525 7.469317 6.189998 5.418740 6.529741 3.817388 1.550425 7.185034 7.399456 4.421365 3.808283 6.542977 5.008086 3.247132 2.309355 0.965089 0.000000 3.716010 3.820273 2.927774 5.031809 3.826066 3.210298 4.735929 4.897826 3.684151 6.133401 6.480144 2.795617 3.352548 6.049073 3.403912 4.585038 4.372771 4.406204 4.409443 0.000000 3.505399 3.625605 3.039221 4.868978 3.272190 2.483527 4.097366 4.169444 3.551398 5.429848 5.684131 1.830609 2.438116 5.351356 2.443654 3.807981 3.742937 4.132529 4.180650 0.978842 0.000000 3.051351 3.387488 2.051976 4.274990 3.370858 2.992966 4.351857 5.126949 4.185458 5.824875 6.263156 3.060989 3.705882 5.826822 3.707297 4.982449 4.860055 4.987242 5.132268 0.968366 1.525444 0.000000 3.697800 2.843326 4.895882 4.209933 3.534216 3.555647 3.041098 1.842157 4.262669 2.747565 3.264968 4.048810 3.444556 1.812787 4.703434 2.811340 3.210985 4.361281 5.215473 5.664371 5.069225 5.588751 0.000000 4.410426 3.413508 5.613480 4.768647 4.421891 4.500094 3.905466 2.478829 4.607747 3.430407 3.956594 4.970873 4.313206 2.471084 5.636805 3.441475 3.703755 4.640001 5.551727 6.434583 5.900569 6.359862 0.965780 0.000000 2.912656 1.907975 4.072095 3.475692 3.074460 3.192357 2.799241 2.237943 3.911417 2.930555 3.623195 3.854934 3.407878 2.174331 4.634608 3.100855 3.331429 4.225088 5.086947 5.051071 4.575218 4.879403 0.971857 1.546071 0.000000 3.831926 2.911027 3.651090 4.995477 4.488864 4.100950 5.087107 4.044588 1.764858 6.108445 6.668617 3.938523 3.801030 5.632029 4.857397 4.032975 3.431001 2.748417 3.176946 2.800081 3.020256 2.986618 4.492518 4.920049 3.797252 0.000000 3.031813 1.973194 3.099457 4.123828 3.803715 3.580655 4.332636 3.645396 2.250877 5.309186 5.944737 3.744818 3.608871 4.838771 4.706621 3.845491 3.421013 3.148552 3.761952 3.054013 3.126241 2.996714 3.759497 4.199133 2.968500 0.969190 0.000000 3.669985 3.091942 3.242414 4.945012 4.174708 3.682739 4.907042 4.234806 2.219305 6.091734 6.584224 3.401178 3.473433 5.743516 4.265318 4.082220 3.586284 3.136638 3.362516 1.830785 2.161468 2.129615 4.854562 5.429543 4.174142 0.981774 1.527110 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6195,-.9571,-.3719;.6712,-.3875,-1.2736;1.2411,-2.271,-.0739;2.8898,-.9003,-.9331;1.637,-.173,.9036;.7323,-.0937,1.3801;2.02,.7731,.8074;-1.0969,2.2914,.0815;-3.161,-.0345,-.9716;2.4963,2.2172,.5672;2.4301,2.7405,1.3767;-.6373,.0584,2.0494;-1.098,.8304,1.6121;1.7741,2.5319,-.0194;-.5691,.2664,2.9903;-1.7824,2.0743,.7445;-2.5059,1.6526,.2284;-3.7004,.7625,-.7566;-4.4223,.4386,-.204;-1.4072,-2.4767,1.1574;-1.231,-1.6036,1.5632;-.5361,-2.7489,.8337;.3165,2.4278,-1.0921;.2331,2.9378,-1.908;.4146,1.5008,-1.3672;-2.0675,-1.3726,-1.3297;-1.1936,-.9906,-1.5021;-1.9461,-1.8212,-.4649; 0.6299539 0.4789541 0.3718268 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= 360 RedAO= T EigKep= 1.34D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 367 370 370 370 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.557801873180 -936.557801873 1 9.335122708040e+02 -4.115640133346e+03 1.297312841415e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.7132 160.74 0.0049 0.000 56 57 0.66548 56 59 -0.11977 -936.274346331 2 Singlet-A 7.7666 159.64 0.0324 0.000 55 57 0.67491 55 58 -0.10403 3 Singlet-A 7.8074 158.80 0.1014 0.000 54 57 0.67305 54 58 -0.12366 4 Singlet-A 7.9282 156.38 0.0705 0.000 53 57 0.66219 53 59 -0.13779 5 Singlet-A 8.1052 152.97 0.0552 0.000 52 57 0.66571 52 58 0.16062 6 Singlet-A 8.2305 150.64 0.1049 0.000 51 57 0.66644 51 58 0.14335 7 Singlet-A 8.3025 149.33 0.0314 0.000 50 57 0.68015 50 60 0.11509 8 Singlet-A 8.5676 144.71 0.0045 0.000 55 58 -0.18667 56 57 0.18096 56 58 0.53734 56 59 0.26810 56 61 -0.15143 9 Singlet-A 8.6126 143.96 0.0282 0.000 54 57 -0.12386 54 58 -0.26360 55 57 0.14596 55 58 0.51639 56 59 0.26007 56 61 -0.13814 10 Singlet-A 8.6955 142.58 0.0270 0.000 53 57 0.10810 53 58 0.18780 54 57 0.12021 54 58 0.49013 55 59 0.11781 56 58 -0.22524 56 59 0.28205 56 61 -0.11458 11 Singlet-A 8.7116 142.32 0.0109 0.000 53 58 -0.16680 54 58 0.31140 55 58 0.37128 55 59 0.12488 56 58 0.30990 56 59 -0.25489 56 60 -0.16246 12 Singlet-A 8.7986 140.91 0.0020 0.000 54 58 -0.14441 55 59 0.62699 56 60 0.17218 13 Singlet-A 8.8101 140.73 0.0183 0.000 53 58 0.35034 53 59 0.23677 53 60 0.11053 53 61 -0.10997 54 58 -0.16000 54 59 0.18574 54 60 0.18117 55 60 0.13050 56 59 -0.17574 56 60 -0.32971 14 Singlet-A 8.8289 140.43 0.0067 0.000 53 58 0.28553 53 59 0.22320 54 59 -0.23685 55 60 -0.20627 56 59 -0.29591 56 60 0.36817 15 Singlet-A 8.8406 140.24 0.0016 0.000 53 60 -0.12129 54 59 0.48613 54 60 0.13793 55 59 -0.14234 55 60 0.19901 56 59 -0.10538 56 60 0.36560 16 Singlet-A 8.8694 139.79 0.0200 0.000 54 59 -0.30012 55 60 0.60607 17 Singlet-A 8.9045 139.24 0.0011 0.000 53 58 -0.10622 54 59 -0.19892 54 60 0.64460 18 Singlet-A 8.9473 138.57 0.0159 0.000 53 58 -0.41612 53 59 0.49364 53 60 0.17652 53 61 -0.11255 56 58 -0.11925 19 Singlet-A 9.0585 136.87 0.0303 0.000 49 57 0.25743 51 58 0.21100 52 57 -0.11094 52 58 0.34919 52 60 -0.10186 53 59 -0.12777 53 60 0.42098 56 60 0.11497 20 Singlet-A 9.0744 136.63 0.0054 0.000 52 57 -0.16381 52 58 0.47990 52 59 -0.10321 52 60 -0.14706 53 59 0.11437 53 60 -0.38802 56 60 -0.11733 PT5203S Fri May 5 11:43:05 2023 -24.66147 -24.65656 -24.65295 -19.17106 -19.14277 -19.14115 -19.14086 -19.12236 -19.12213 -19.12101 -19.11680 -6.87709 -1.21464 -1.17138 -1.16957 -1.07138 -1.03513 -1.03127 -1.02165 -1.01821 -1.01259 -1.00096 -0.99636 -0.60023 -0.58802 -0.55797 -0.54981 -0.54712 -0.53730 -0.53380 -0.53112 -0.52652 -0.52305 -0.51314 -0.50552 -0.44911 -0.44301 -0.43425 -0.42785 -0.42029 -0.41567 -0.40959 -0.40618 -0.39974 -0.39556 -0.38923 -0.38173 -0.38057 -0.37367 -0.34195 -0.33978 -0.33735 -0.32543 -0.32190 -0.32024 -0.31758 -0.00580 0.02244 0.02526 0.02905 0.05530 0.07030 0.07139 0.08011 0.08985 0.10967 0.11465 0.12732 0.12974 0.13529 0.13775 0.13969 0.14893 0.15886 0.16463 0.17037 0.17340 0.17671 0.18127 0.18472 0.19947 0.20188 0.20484 0.21085 0.21700 0.22108 0.23049 0.23532 0.23971 0.24552 0.25285 0.25590 0.25931 0.26096 0.26596 0.27314 0.27733 0.27825 0.28084 0.28441 0.29379 0.29541 0.30095 0.30681 0.30889 0.32048 0.33086 0.33738 0.35007 0.36260 0.37453 0.38490 0.39142 0.39836 0.40139 0.43303 0.44037 0.46019 0.46806 0.47124 0.48470 0.49057 0.51204 0.51444 0.51746 0.52605 0.54445 0.54609 0.55140 0.55820 0.57888 0.58447 0.58851 0.60055 0.60440 0.61864 0.63224 0.64711 0.65098 0.67096 0.67379 0.69308 0.73886 0.77038 0.92107 0.93860 0.95017 0.97492 0.98202 0.98505 0.99509 0.99908 1.00509 1.02443 1.03096 1.03520 1.04532 1.04707 1.05882 1.06334 1.07734 1.08869 1.09305 1.11002 1.11323 1.12219 1.12708 1.14507 1.15213 1.18534 1.23551 1.24158 1.24870 1.27575 1.28398 1.28795 1.30560 1.30826 1.31769 1.32772 1.33161 1.34345 1.35001 1.35223 1.37077 1.38181 1.38427 1.38973 1.39574 1.40143 1.41382 1.42400 1.42642 1.44040 1.46304 1.47130 1.47905 1.47986 1.50458 1.52412 1.53848 1.54076 1.55108 1.56982 1.58842 1.60577 1.60645 1.62889 1.64522 1.66115 1.69315 1.71569 1.73496 1.74480 1.75179 1.76651 1.79480 1.80731 1.82804 1.84089 1.85260 1.98108 2.00027 2.00424 2.02121 2.02975 2.04799 2.08190 2.08873 2.13966 2.18451 2.20986 2.23638 2.27538 2.27941 2.28727 2.32005 2.34932 2.36937 2.37582 2.39505 2.41093 2.43336 2.45468 2.55473 2.60019 2.62011 2.64488 2.65963 2.68718 2.69676 2.70056 2.73551 2.74916 2.75714 2.78428 2.81052 2.83316 2.85414 2.93275 3.06788 3.08078 3.09409 3.10146 3.10861 3.11959 3.12507 3.13644 3.14325 3.15710 3.17032 3.17514 3.18344 3.19982 3.24165 3.25836 3.29303 3.30532 3.30847 3.32293 3.33618 3.35389 3.37864 3.45135 3.64987 3.66205 3.67772 3.70327 3.71768 3.74042 3.74698 3.76681 3.78140 3.79599 3.80325 3.81703 3.83174 3.83560 3.87251 3.89036 3.90151 3.91548 3.91832 3.92968 3.93339 3.94384 3.94665 3.95610 3.97302 4.07779 4.23760 4.24839 4.38648 4.63728 4.65121 4.99448 5.00813 5.02551 5.03548 5.04301 5.04568 5.05540 5.10392 5.35765 5.37327 5.38908 5.41863 5.43401 5.45988 5.47427 5.54550 5.62497 5.63720 5.66564 5.66708 5.68360 5.70328 5.73451 5.76262 6.31657 6.32173 6.34949 6.40253 6.42553 6.44018 6.51465 6.61753 6.63980 14.54809 49.86665 49.87909 49.90417 49.91415 49.92678 49.93090 49.94688 49.97396 66.82467 66.83484 66.84132 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.996996 -0.458962 -0.425257 -0.398664 -0.884587 0.590809 0.562340 0.384276 0.417969 -0.708158 0.329903 -0.788342 0.441310 0.394039 0.349044 -0.795236 0.419570 -0.753033 0.318645 -0.674200 0.375446 0.306004 -0.645320 0.353951 0.311202 -0.685682 0.305708 0.360228 -0.00000 0.0992 8.2107 4.9810 9.6039 -96.0186 -81.5609 -64.9586 9.1876 0.8415 -2.6190 -15.1726 -0.7148 15.8874 9.1876 0.8415 -2.6190 -56.2260 60.9458 33.5349 47.8388 7.6611 44.9524 24.3493 39.9824 -17.8600 4.4807 -1810.1394 -1250.0826 -459.3814 40.9595 -66.5040 43.0830 -17.7999 -28.1027 -9.5376 -625.1771 -461.5164 -281.8572 32.0810 54.4166 13.1105 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-174 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF220 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5578019 RMSD=8.841e-09 PG=C01 [X(B1F3H16O8)] 0 0.4850736582 -1.8127568144 -0.0573989051 0 0.3484479486 -0.8788221294 -1.1278473937 0 -0.7054838493 -2.5354086613 0.0789873208 0 1.5700944437 -2.646566266 -0.3009870349 0 0.7381467196 -1.0791962502 1.2231090466 0 0.0268185203 -0.3853386125 1.4770770558 0 1.6515097022 -0.6156239082 1.2658351842 0 0.5038151747 2.4457602029 -0.0972478322 0 -2.2935982589 1.8731872525 -1.7178069112 0 2.9860658331 0.1502483992 1.2147918976 0 3.1066364058 0.6847796715 2.0105896958 0 -1.0183945603 0.6833513221 1.8124682445 0 -0.7641468875 1.5137440778 1.3172916227 0 2.7838160965 0.7826440814 0.4910424234 0 -1.0310986653 0.9074143785 2.7520395763 0 -0.278067791 2.7958515372 0.3748068989 0 -0.9728592792 2.8772915657 -0.3167797631 0 -2.2176504979 2.8489000263 -1.5969641397 0 -3.0721349051 3.128170373 -1.24587781 0 -3.0369875733 -0.8564728047 0.6421282088 0 -2.4275977565 -0.2578167167 1.1200254381 0 -2.5072624951 -1.6577531579 0.5193497041 0 1.8736533699 1.5097680023 -0.8978745471 0 2.3139974082 1.8558826629 -1.6846608405 0 1.4029869681 0.7101462664 -1.1869836553 0 -2.2839769098 0.1152508942 -1.8736583984 0 -1.3602648549 -0.172654991 -1.8171380958 0 -2.6669918033 -0.2026942134 -1.0274374305 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4851,-1.8128,-.0574;.3484,-.8788,-1.1278;-.7055,-2.5354,.079;1.5701,-2.6466,-.301;.7381,-1.0792,1.2231;.0268,-.3853,1.4771;1.6515,-.6156,1.2658;.5038,2.4458,-.0972;-2.2936,1.8732,-1.7178;2.9861,.1502,1.2148;3.1066,.6848,2.0106;-1.0184,.6834,1.8125;-.7641,1.5137,1.3173;2.7838,.7826,.491;-1.0311,.9074,2.752;-.2781,2.7959,.3748;-.9729,2.8773,-.3168;-2.2176,2.8489,-1.597;-3.0721,3.1282,-1.2459;-3.037,-.8565,.6421;-2.4276,-.2578,1.12;-2.5073,-1.6578,.5193;1.8737,1.5098,-.8979;2.314,1.8559,-1.6847;1.403,.7101,-1.187;-2.284,.1153,-1.8737;-1.3603,-.1727,-1.8171;-2.667,-.2027,-1.0274; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF220 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 948.2760296045 28 28 28 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) -0.0302918031 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.427151 0.000000 1.399376 2.304669 0.000000 1.389908 2.302398 2.309760 0.000000 1.497283 2.391445 2.348114 2.339157 0.000000 2.145259 2.670693 2.667156 3.264409 1.025634 0.000000 2.131818 2.738058 3.263372 2.566376 1.025162 1.654471 0.000000 4.258745 3.484124 5.128889 5.206750 3.771415 3.274316 3.542213 0.000000 4.905523 3.860313 5.018595 6.112583 5.153352 4.548907 5.537163 3.283226 0.000000 3.424445 3.674775 4.704290 3.482059 2.562176 3.018740 1.539547 3.626623 6.280407 0.000000 4.169755 4.461193 5.350978 4.336152 3.056384 3.303796 2.088804 3.784007 6.669017 0.966207 0.000000 3.462279 3.599181 3.669235 4.717554 2.557216 1.532010 3.019029 3.011681 3.937600 4.083763 4.129786 0.000000 3.809978 3.597353 4.234676 5.037429 2.998182 2.063413 3.220598 2.115964 3.417637 3.991707 4.018807 0.999697 0.000000 3.510144 3.363375 4.832647 3.722891 2.861317 3.152377 1.958973 2.882784 5.643442 0.982162 1.556539 4.026516 3.715540 0.000000 4.194169 4.488576 4.370842 5.358914 3.068302 2.101411 3.424155 3.583421 4.744065 4.367384 4.209533 0.966002 1.580317 4.436356 0.000000 4.691317 4.019169 5.356541 5.787254 4.094912 3.380522 4.019374 0.978131 3.048394 4.284782 4.311454 2.660378 1.663836 3.666285 3.128016 0.000000 4.918272 4.063505 5.433732 6.081107 4.577400 3.855131 4.646767 1.554021 2.171510 5.045351 5.183246 3.057637 2.138460 4.376384 3.647117 0.983697 0.000000 5.604108 4.549818 5.838342 6.799023 5.667406 4.994764 5.930341 3.133376 0.986097 6.501335 6.785712 4.213318 3.519688 5.800332 4.908269 2.766347 1.785828 0.000000 6.203142 5.269754 6.279525 7.469317 6.189998 5.418740 6.529741 3.817388 1.550425 7.185034 7.399456 4.421365 3.808283 6.542977 5.008086 3.247132 2.309355 0.965089 0.000000 3.716010 3.820273 2.927774 5.031809 3.826066 3.210298 4.735929 4.897826 3.684151 6.133401 6.480144 2.795617 3.352548 6.049073 3.403912 4.585038 4.372771 4.406204 4.409443 0.000000 3.505399 3.625605 3.039221 4.868978 3.272190 2.483527 4.097366 4.169444 3.551398 5.429848 5.684131 1.830609 2.438116 5.351356 2.443654 3.807981 3.742937 4.132529 4.180650 0.978842 0.000000 3.051351 3.387488 2.051976 4.274990 3.370858 2.992966 4.351857 5.126949 4.185458 5.824875 6.263156 3.060989 3.705882 5.826822 3.707297 4.982449 4.860055 4.987242 5.132268 0.968366 1.525444 0.000000 3.697800 2.843326 4.895882 4.209933 3.534216 3.555647 3.041098 1.842157 4.262669 2.747565 3.264968 4.048810 3.444556 1.812787 4.703434 2.811340 3.210985 4.361281 5.215473 5.664371 5.069225 5.588751 0.000000 4.410426 3.413508 5.613480 4.768647 4.421891 4.500094 3.905466 2.478829 4.607747 3.430407 3.956594 4.970873 4.313206 2.471084 5.636805 3.441475 3.703755 4.640001 5.551727 6.434583 5.900569 6.359862 0.965780 0.000000 2.912656 1.907975 4.072095 3.475692 3.074460 3.192357 2.799241 2.237943 3.911417 2.930555 3.623195 3.854934 3.407878 2.174331 4.634608 3.100855 3.331429 4.225088 5.086947 5.051071 4.575218 4.879403 0.971857 1.546071 0.000000 3.831926 2.911027 3.651090 4.995477 4.488864 4.100950 5.087107 4.044588 1.764858 6.108445 6.668617 3.938523 3.801030 5.632029 4.857397 4.032975 3.431001 2.748417 3.176946 2.800081 3.020256 2.986618 4.492518 4.920049 3.797252 0.000000 3.031813 1.973194 3.099457 4.123828 3.803715 3.580655 4.332636 3.645396 2.250877 5.309186 5.944737 3.744818 3.608871 4.838771 4.706621 3.845491 3.421013 3.148552 3.761952 3.054013 3.126241 2.996714 3.759497 4.199133 2.968500 0.969190 0.000000 3.669985 3.091942 3.242414 4.945012 4.174708 3.682739 4.907042 4.234806 2.219305 6.091734 6.584224 3.401178 3.473433 5.743516 4.265318 4.082220 3.586284 3.136638 3.362516 1.830785 2.161468 2.129615 4.854562 5.429543 4.174142 0.981774 1.527110 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6195,-.9571,-.3719;.6712,-.3875,-1.2736;1.2411,-2.271,-.0739;2.8898,-.9003,-.9331;1.637,-.173,.9036;.7323,-.0937,1.3801;2.02,.7731,.8074;-1.0969,2.2914,.0815;-3.161,-.0345,-.9716;2.4963,2.2172,.5672;2.4301,2.7405,1.3767;-.6373,.0584,2.0494;-1.098,.8304,1.6121;1.7741,2.5319,-.0194;-.5691,.2664,2.9903;-1.7824,2.0743,.7445;-2.5059,1.6526,.2284;-3.7004,.7625,-.7566;-4.4223,.4386,-.204;-1.4072,-2.4767,1.1574;-1.231,-1.6036,1.5632;-.5361,-2.7489,.8337;.3165,2.4278,-1.0921;.2331,2.9378,-1.908;.4146,1.5008,-1.3672;-2.0675,-1.3726,-1.3297;-1.1936,-.9906,-1.5021;-1.9461,-1.8212,-.4649; 0.6299539 0.4789541 0.3718268 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= 612 RedAO= T EigKep= 3.62D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 673 673 673 673 673 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564015573816 -936.601489590624 -0.037474016807 -936.601660611103 -0.000171020480 -936.601815819838 -0.000155208734 -936.601825695274 -0.000009875436 -936.601826551178 -0.000000855904 -936.601826578938 -0.000000027760 -936.601826588884 -0.000000009946 -936.601826588914 -0.000000000031 -936.601826589 9 9.333913684614e+02 -4.115963332916e+03 1.297712918612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2241.200S Fri May 5 11:47:46 2023 -24.65942 -24.65442 -24.65089 -19.16882 -19.14243 -19.14083 -19.14032 -19.12221 -19.12189 -19.12071 -19.11660 -6.86647 -1.21065 -1.16825 -1.16615 -1.06901 -1.03405 -1.03021 -1.02042 -1.01704 -1.01142 -0.99978 -0.99525 -0.59664 -0.58577 -0.55641 -0.54783 -0.54575 -0.53554 -0.53212 -0.52979 -0.52542 -0.52142 -0.51061 -0.50264 -0.44839 -0.44221 -0.43305 -0.42720 -0.42006 -0.41492 -0.40903 -0.40546 -0.39925 -0.39530 -0.38901 -0.38155 -0.37983 -0.37325 -0.34180 -0.33975 -0.33749 -0.32559 -0.32206 -0.32043 -0.31782 -0.00628 0.02165 0.02470 0.02798 0.05408 0.06814 0.06936 0.07826 0.08811 0.10768 0.11305 0.12563 0.12741 0.13344 0.13584 0.13646 0.14682 0.15683 0.16139 0.16814 0.16958 0.17310 0.17866 0.18237 0.19365 0.19537 0.20063 0.20653 0.21370 0.21502 0.22414 0.23183 0.23607 0.23874 0.24691 0.25025 0.25313 0.25654 0.25729 0.26486 0.26899 0.27038 0.27431 0.28110 0.28601 0.28990 0.29412 0.29998 0.30246 0.30975 0.31858 0.32128 0.33178 0.34676 0.35675 0.36863 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3.62472 3.62933 3.67263 3.69381 3.76371 3.78315 3.83656 3.84565 3.86270 3.92976 3.94159 3.95996 4.03051 4.03327 4.04840 4.05700 4.08001 4.09275 4.12845 4.13171 4.14406 4.16993 4.18781 4.20377 4.21061 4.24253 4.24794 4.27801 4.31888 4.32679 4.33928 4.34286 4.34902 4.36062 4.37984 4.39414 4.39855 4.62085 4.62440 4.63575 4.64743 4.64957 4.65788 4.66741 4.67907 4.70181 4.70714 4.72027 4.73505 4.74688 4.76443 4.78862 4.79170 4.81028 4.82349 4.82889 4.83302 4.85349 4.88048 4.88534 4.88993 4.91209 4.91962 4.94347 4.95853 4.99397 5.00944 5.03327 5.04251 5.05471 5.06218 5.06911 5.08044 5.10001 5.12549 5.14439 5.15390 5.15748 5.17540 5.18831 5.22184 5.23395 5.24540 5.25531 5.26369 5.28065 5.28730 5.29390 5.29988 5.30224 5.31612 5.33526 5.33890 5.34639 5.36406 5.36657 5.38559 5.39881 5.40807 5.41470 5.42789 5.43747 5.43945 5.45886 5.46733 5.48304 5.49506 5.49986 5.54126 5.55592 5.56977 5.57980 5.58605 5.59095 5.59705 5.61960 5.62791 5.62968 5.63975 5.66234 5.66966 5.68223 5.70069 5.71686 5.72723 5.75084 5.76264 5.77465 5.79897 5.82473 5.84039 5.88157 5.91075 5.93651 5.93992 5.97394 6.09039 6.40774 6.45400 6.48217 6.50572 6.54450 6.61026 6.63939 6.64275 6.64493 6.65618 6.68273 6.71243 6.73485 6.74706 6.76305 6.79468 6.86009 6.90137 6.90892 6.93323 6.93878 6.94710 6.96465 6.97979 7.00010 7.00221 7.00997 7.02226 7.03744 7.05465 7.07328 7.08206 7.09948 7.12337 7.14054 7.15354 7.17152 7.22462 7.34580 7.36424 7.39954 7.44166 7.45062 7.64567 8.03791 8.04858 14.36102 14.37630 14.37812 14.38045 14.39230 14.39307 14.40431 14.40779 14.40928 14.41750 14.42358 14.43408 14.44080 14.44326 14.45055 14.45528 14.46098 14.46305 14.47479 14.47886 14.49225 14.51026 14.52036 14.60584 14.67206 14.67524 14.68004 14.68227 14.69120 14.69923 14.70674 14.77281 14.95282 15.02745 15.04799 15.06344 15.07031 15.07535 15.09235 15.09805 15.99694 19.32543 19.34450 19.35876 19.36602 19.37409 19.38719 19.41216 19.42243 19.44471 19.47594 19.49294 19.56159 19.59240 19.61983 19.62594 50.01072 50.01450 50.02845 50.04516 50.05649 50.06708 50.08144 50.11170 66.98313 67.06657 67.07525 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.263523 -0.471386 -0.445567 -0.456757 -1.149477 0.698472 0.638791 0.420760 0.495390 -0.775507 0.296413 -0.834394 0.516598 0.452002 0.311365 -0.886686 0.466640 -0.810786 0.294579 -0.747280 0.409042 0.326344 -0.653722 0.315683 0.349227 -0.746766 0.314831 0.408667 -0.00000 0.0275 8.1651 4.9183 9.5320 -94.5805 -80.5056 -64.4800 9.2121 0.9100 -2.5877 -14.7251 -0.6502 15.3754 9.2121 0.9100 -2.5877 -55.1061 60.0461 33.0250 45.4693 8.3311 44.1638 23.0055 39.3073 -17.3295 4.5757 -1793.8928 -1239.9922 -457.5299 41.2118 -63.3841 43.7544 -18.5363 -27.1000 -8.5010 -615.6303 -456.6155 -279.4692 30.7522 52.3214 13.1107 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-174 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF220 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6018266 RMSD=9.773e-09 Dipole=1.682396,2.6612536,2.0374511 Quadrupole=1.2383987,-11.6895971,10.4511985,5.8980016,-3.6828578,2.0960287 PG=C01 [X(B1F3H16O8)] 0 0.4850736582 -1.8127568144 -0.0573989051 0 0.3484479486 -0.8788221294 -1.1278473937 0 -0.7054838493 -2.5354086613 0.0789873208 0 1.5700944437 -2.646566266 -0.3009870349 0 0.7381467196 -1.0791962502 1.2231090466 0 0.0268185203 -0.3853386125 1.4770770558 0 1.6515097022 -0.6156239082 1.2658351842 0 0.5038151747 2.4457602029 -0.0972478322 0 -2.2935982589 1.8731872525 -1.7178069112 0 2.9860658331 0.1502483992 1.2147918976 0 3.1066364058 0.6847796715 2.0105896958 0 -1.0183945603 0.6833513221 1.8124682445 0 -0.7641468875 1.5137440778 1.3172916227 0 2.7838160965 0.7826440814 0.4910424234 0 -1.0310986653 0.9074143785 2.7520395763 0 -0.278067791 2.7958515372 0.3748068989 0 -0.9728592792 2.8772915657 -0.3167797631 0 -2.2176504979 2.8489000263 -1.5969641397 0 -3.0721349051 3.128170373 -1.24587781 0 -3.0369875733 -0.8564728047 0.6421282088 0 -2.4275977565 -0.2578167167 1.1200254381 0 -2.5072624951 -1.6577531579 0.5193497041 0 1.8736533699 1.5097680023 -0.8978745471 0 2.3139974082 1.8558826629 -1.6846608405 0 1.4029869681 0.7101462664 -1.1869836553 0 -2.2839769098 0.1152508942 -1.8736583984 0 -1.3602648549 -0.172654991 -1.8171380958 0 -2.6669918033 -0.2026942134 -1.0274374305