Gaussian 16 GINC-CIBELES2-056 LAMSABHI Optimization 6Agua-BF3 CONF104 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.0419,.7815,.4757;-.4551,.2255,1.6481;-.1392,2.1627,.4614;1.3796,.4682,.2986;-.777,.2034,-.658;-1.0727,-.7839,-.5859;-.4702,.4585,-1.5957;.3422,3.2679,-1.0634;-.1756,-4.3831,1.4098;2.1043,-1.492,1.9767;.0488,1.0253,-2.9143;.167,1.9863,-2.7226;-1.5685,-2.1618,-.4572;-.9368,-2.7698,.0166;.9257,.6876,-3.1124;-2.3755,-2.1554,.0626;.1257,-3.6445,.8792;.6277,-3.0501,1.4838;.3457,3.5263,-1.9958;-.4319,4.0775,-2.1058;1.3606,-1.8632,2.4589;.7185,-1.1415,2.4651; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212278/Gau-20625.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212278/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF104 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF104 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3895 1.3931 1.3852 1.5133 1.0332 1.019 1.4701 1.5263 0.9676 0.958 0.961 0.9871 0.9603 1.7123 0.9966 0.9599 1.6242 0.9853 1.702 0.9595 0.966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 111.0307 111.2711 106.5988 110.3923 107.5019 109.9023 117.8856 115.5207 112.9284 103.5598 110.9858 105.8471 113.5572 108.9473 106.229 120.2385 106.5875 109.53 99.6972 105.1307 112.5409 108.3683 103.2353 103.7949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 12 14 18 6 7 12 14 18 13 11 19 17 21 13 11 19 17 21 10 8 1 1 5 10 8 1 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.7893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.0555 166.0807 175.1277 173.0125 177.2646 179.3383 180.4488 177.7469 177.5005 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -36.9145 -174.7347 -156.0351 66.1447 83.7841 -54.0361 -44.8632 66.9202 174.4488 -73.7679 -34.43 83.4094 106.1465 -136.0141 18.7638 -90.0604 -95.0735 156.1023 149.992 27.3282 32.0195 -90.6443 142.9429 -108.863 -86.8962 21.2979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 665.1802507674 22 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= 292 RedAO= T EigKep= 2.79D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 70 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00119 0.00155 0.00284 0.00402 0.00537 0.00962 0.01058 0.01201 0.01820 0.01979 0.02147 0.02355 0.02570 0.02764 0.03196 0.03357 0.03634 0.04043 0.04492 0.05209 0.05496 0.05770 0.06590 0.06817 0.07436 0.08286 0.08782 0.09194 0.10195 0.10993 0.11626 0.12404 0.12989 0.13310 0.13759 0.17087 0.17786 0.20082 0.23753 0.25738 0.32257 0.35344 0.41212 0.42085 0.43157 0.43491 0.46147 0.48827 0.49832 0.50854 0.53976 0.55320 0.55597 0.55732 0.55970 0.56408 0.58677 1.57023 3.12322 -5.29309320e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.61270 2.64441 2.66732 2.87283 1.92944 1.91146 2.88486 2.98297 1.83820 1.81590 1.83550 1.86396 1.81871 3.27369 1.87694 1.81828 3.14443 1.86757 3.24893 1.81724 1.82339 1.97092 1.93577 1.87549 1.91759 1.86873 1.89205 2.01605 1.98969 1.94177 1.84010 2.03039 1.85807 2.00078 2.00699 1.85802 2.18218 1.87233 1.93457 1.76653 1.85902 2.16985 1.85639 1.79455 1.88684 3.16050 3.01825 2.84380 3.05546 2.96957 3.16808 3.15336 3.14963 3.07923 3.10171 -0.80415 -3.08539 -2.92618 1.07577 1.28908 -0.99216 -0.69858 1.33333 -3.03224 -1.00033 -0.43897 1.73406 1.86153 -2.24863 0.15816 -1.85509 -1.94113 2.32880 -2.05146 0.23111 2.03047 -1.97015 1.68176 -2.71483 -0.73559 1.15101 -0.00001 0.00003 -0.00003 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 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 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00006 -0.00007 0.00002 -0.00003 -0.00000 -0.00002 -0.00001 0.00006 -0.00001 -0.00001 0.00000 -0.00003 -0.00000 0.00025 -0.00001 0.00000 0.00012 -0.00000 0.00003 -0.00000 0.00000 0.00003 -0.00005 -0.00003 0.00001 0.00003 0.00001 0.00006 -0.00006 -0.00002 0.00021 -0.00005 0.00002 -0.00015 -0.00001 -0.00001 -0.00027 -0.00005 0.00006 -0.00003 -0.00001 0.00008 -0.00011 0.00002 -0.00027 -0.00007 -0.00010 -0.00016 0.00006 0.00005 0.00006 -0.00009 0.00007 0.00006 -0.00005 0.00017 0.00020 0.00014 0.00017 0.00010 0.00013 -0.00014 -0.00003 -0.00012 -0.00001 -0.00016 -0.00030 -0.00026 -0.00040 0.00016 0.00021 0.00015 0.00020 0.00061 0.00027 0.00070 0.00035 -0.00074 -0.00085 -0.00036 -0.00047 -0.00003 0.00010 -0.00010 0.00006 -0.00000 0.00004 -0.00001 -0.00023 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00011 -0.00001 0.00015 0.00000 0.00001 -0.00008 0.00011 0.00000 0.00002 -0.00005 -0.00001 -0.00012 0.00007 0.00013 -0.00019 0.00021 -0.00004 0.00035 -0.00007 0.00003 0.00042 0.00003 -0.00014 -0.00012 -0.00001 0.00025 0.00021 -0.00015 0.00012 0.00004 0.00007 0.00007 -0.00009 -0.00028 -0.00024 0.00014 -0.00026 -0.00012 -0.00012 -0.00018 -0.00032 -0.00006 -0.00020 -0.00005 -0.00019 -0.00038 -0.00042 -0.00047 -0.00051 0.00001 0.00026 0.00022 0.00047 0.00016 0.00010 0.00003 -0.00003 -0.00043 -0.00006 -0.00055 -0.00018 -0.00013 -0.00021 -0.00063 -0.00072 0.00004 0.00003 -0.00009 0.00003 -0.00000 0.00002 -0.00002 -0.00016 0.00001 -0.00000 -0.00003 -0.00002 -0.00000 0.00022 -0.00001 -0.00001 0.00001 -0.00002 0.00018 0.00000 0.00002 -0.00006 0.00006 -0.00003 0.00003 -0.00002 0.00000 -0.00006 0.00000 0.00011 0.00002 0.00016 -0.00002 0.00021 -0.00007 0.00003 0.00015 -0.00003 -0.00009 -0.00015 -0.00001 0.00033 0.00010 -0.00013 -0.00015 -0.00003 -0.00003 -0.00009 -0.00003 -0.00023 -0.00017 0.00004 -0.00019 -0.00007 -0.00018 -0.00001 -0.00012 0.00008 -0.00003 0.00005 -0.00006 -0.00052 -0.00045 -0.00058 -0.00052 -0.00015 -0.00004 -0.00003 0.00007 0.00032 0.00031 0.00018 0.00017 0.00018 0.00021 0.00015 0.00017 -0.00087 -0.00107 -0.00099 -0.00119 2.61273 2.64444 2.66723 2.87286 1.92944 1.91148 2.88484 2.98280 1.83821 1.81590 1.83548 1.86394 1.81871 3.27391 1.87693 1.81827 3.14444 1.86755 3.24910 1.81724 1.82341 1.97087 1.93584 1.87546 1.91762 1.86872 1.89206 2.01599 1.98969 1.94187 1.84011 2.03055 1.85805 2.00099 2.00691 1.85805 2.18233 1.87230 1.93448 1.76638 1.85901 2.17018 1.85649 1.79443 1.88669 3.16047 3.01822 2.84371 3.05544 2.96934 3.16791 3.15341 3.14944 3.07916 3.10153 -0.80416 -3.08551 -2.92609 1.07574 1.28913 -0.99222 -0.69910 1.33288 -3.03282 -1.00084 -0.43912 1.73401 1.86150 -2.24856 0.15848 -1.85478 -1.94095 2.32898 -2.05128 0.23131 2.03062 -1.96998 1.68089 -2.71590 -0.73658 1.14982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.001673 0.000566 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.540201e-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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3826 1.3994 1.4115 1.5202 1.021 1.0115 1.5266 1.5785 0.9727 0.9609 0.9713 0.9864 0.9624 1.7324 0.9932 0.9622 1.664 0.9883 1.7193 0.9616 0.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 112.9257 110.9116 107.4574 109.8698 107.0705 108.4066 115.511 114.0006 111.255 105.4298 116.333 106.4595 114.6363 114.9919 106.4569 125.0294 107.2765 110.8428 101.2146 106.5141 124.3235 106.3635 102.8203 108.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 11 13 17 5 5 11 13 6 7 12 14 18 6 7 12 14 13 11 19 17 21 13 11 19 17 10 8 1 1 5 10 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 181.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.9329 162.9378 175.0652 170.1437 181.5175 180.6743 180.4607 176.4269 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -46.0745 -176.7801 -167.6576 61.6369 73.8587 -56.8468 -40.0257 76.3944 -173.7345 -57.3144 -25.1511 99.3541 106.6578 -128.837 9.062 -106.289 -111.2184 133.4306 -117.5401 13.2414 116.3374 -112.8811 96.3575 -155.5483 -42.1462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0205183358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.0419,.7815,.4757;-.4551,.2255,1.6481;-.1392,2.1627,.4614;1.3796,.4682,.2986;-.777,.2034,-.658;-1.0727,-.7839,-.5859;-.4702,.4585,-1.5957;.3422,3.2679,-1.0634;-.1756,-4.3831,1.4097;2.1043,-1.492,1.9767;.0488,1.0253,-2.9143;.167,1.9863,-2.7226;-1.5685,-2.1618,-.4572;-.9368,-2.7698,.0166;.9257,.6876,-3.1124;-2.3755,-2.1554,.0626;.1257,-3.6445,.8792;.6277,-3.0501,1.4838;.3457,3.5263,-1.9958;-.4319,4.0775,-2.1058;1.3606,-1.8632,2.4589;.7185,-1.1415,2.4651; 0.000000 1.389524 0.000000 1.393112 2.293667 0.000000 1.385227 2.290458 2.281329 0.000000 1.513255 2.328534 2.344929 2.374018 0.000000 2.195438 2.528070 3.263599 2.892080 1.033196 0.000000 2.158023 3.252151 2.691735 2.647698 1.019015 1.710619 0.000000 2.939529 4.152566 1.943710 3.281664 3.287491 4.318189 2.972490 0.000000 5.252876 4.623199 6.614241 5.214239 5.066857 4.212058 5.706159 8.057373 0.000000 3.416912 3.099770 4.548210 2.680205 4.256490 4.142700 4.816066 5.916362 3.725316 0.000000 3.398782 4.659341 3.567189 3.522003 2.539388 3.154767 1.526283 2.922553 6.928071 5.872297 0.000000 3.420020 4.752997 3.203601 3.592102 2.886631 3.711704 2.002586 2.103845 7.600213 6.159193 0.987090 0.000000 3.482389 3.372129 4.646367 4.022415 2.502265 1.470056 3.060820 5.787904 3.218615 4.456707 4.337164 5.035033 0.000000 3.712200 3.444640 5.016363 3.991240 3.052986 2.079740 3.638578 6.265429 2.263357 3.837068 4.895366 5.598463 0.996592 0.000000 3.696482 4.978184 4.010212 3.448059 3.026137 3.541476 2.074012 3.346123 6.882885 5.660238 0.960292 1.553767 4.624978 5.021278 0.000000 3.826257 3.445349 4.879227 4.586944 2.939197 1.999737 3.634942 6.169761 3.408301 4.916566 4.985642 5.601460 0.959936 1.565057 5.390872 0.000000 4.445168 3.988191 5.828272 4.338662 4.240779 3.430114 4.828539 7.183409 0.957986 3.122993 6.016935 6.684398 2.618096 1.624166 5.944720 3.023222 0.000000 4.005111 3.453910 5.367244 3.787960 4.140757 3.508688 4.795727 6.818107 1.558066 2.202533 6.023893 6.578149 3.062656 2.163053 5.931594 3.440857 0.985336 0.000000 3.705994 4.981424 2.851708 3.960457 3.753899 4.751609 3.199574 0.967552 8.627160 6.637514 2.680898 1.712276 6.195700 6.733190 3.105078 6.627561 7.728822 7.445569 0.000000 4.213328 5.378681 3.216005 4.699978 4.150132 5.133597 3.654937 1.530164 9.165469 7.356522 3.193866 2.260992 6.552776 7.186443 3.787810 6.879610 8.297608 8.050521 0.959482 0.000000 3.559061 2.883954 4.737917 3.178526 4.307596 4.044384 5.018189 6.306523 3.132123 0.961021 6.239901 6.564503 4.143972 3.473412 6.142915 4.448134 2.682084 1.701979 7.065545 7.703404 0.000000 2.848429 1.978305 3.958339 2.778813 3.714671 3.555963 4.523581 5.659900 3.524300 1.510567 5.837944 6.082772 3.848509 3.374325 5.873372 4.046299 3.021824 2.148014 6.467385 7.032408 0.966003 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4185,-.7392,-.3338;.6522,-1.1908,-1.0956;-1.6184,-1.2841,-.7854;-.2347,-1.0233,1.0095;-.4933,.7583,-.5381;.3948,1.2793,-.6232;-1.1861,1.2447,.0291;-3.3411,-.802,-.0252;4.511,.9883,.2218;2.3059,-1.7439,1.4673;-2.3399,1.7964,.8621;-3.0726,1.1564,.6953;1.6484,2.0196,-.8275;2.4136,1.6604,-.2997;-2.1466,1.7349,1.8007;1.9036,1.9518,-1.7504;3.6062,.9373,.5326;3.3993,-.02,.6401;-4.0348,-.1929,.2646;-4.5677,-.0303,-.5165;2.8683,-1.6361,.6955;2.2471,-1.6999,-.0415; 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0.000000 1.382579 0.000000 1.399362 2.318843 0.000000 1.411485 2.301498 2.300688 0.000000 1.520239 2.341740 2.349108 2.378764 0.000000 2.165781 2.557696 3.266099 2.782767 1.021017 0.000000 2.141305 3.245413 2.637410 2.635475 1.011502 1.677619 0.000000 2.909796 4.098049 1.836019 3.287611 3.303182 4.306670 2.978496 0.000000 5.175128 4.944286 6.561604 4.666777 5.042329 4.250182 5.467894 7.723586 0.000000 2.732875 2.635470 3.832472 1.888705 3.659571 3.595891 4.172367 5.106653 3.571153 0.000000 3.431225 4.699275 3.515870 3.561432 2.585292 3.162828 1.578518 2.940864 6.498440 5.257685 0.000000 3.464123 4.798707 3.166424 3.629884 2.962148 3.747916 2.071988 2.145405 7.175841 5.466813 0.986366 0.000000 3.499733 3.498585 4.729021 3.851960 2.547299 1.526605 3.047817 5.816080 3.323516 4.041732 4.316203 5.061104 0.000000 3.704802 3.559144 5.053534 3.778596 3.100882 2.140369 3.633035 6.236306 2.351114 3.526207 4.882092 5.599519 0.993235 0.000000 3.861559 5.145444 4.085195 3.635743 3.148641 3.574563 2.183064 3.468440 6.300004 5.220770 0.962421 1.561127 4.547827 4.974536 0.000000 4.026253 3.776047 5.188133 4.586941 3.083778 2.120733 3.692279 6.383295 3.784205 4.676692 5.012635 5.728498 0.962190 1.566462 5.349299 0.000000 4.428032 4.076217 5.825731 4.112482 4.320563 3.520874 4.871194 7.109619 0.960933 3.079398 6.060690 6.698613 2.653784 1.663959 5.993859 3.062664 0.000000 3.975816 3.567876 5.338820 3.529897 4.205389 3.585916 4.801507 6.685129 1.569761 2.200049 6.016190 6.532978 3.117410 2.217128 5.954347 3.591405 0.988274 0.000000 3.680863 4.947433 2.759219 3.918547 3.798668 4.767635 3.232777 0.972734 8.198077 5.788902 2.690905 1.732364 6.237908 6.707001 3.151428 6.845036 7.648163 7.289954 0.000000 4.364136 5.534374 3.274859 4.772144 4.440492 5.430018 3.919267 1.550083 9.058615 6.625126 3.364790 2.409261 6.917364 7.455989 3.917275 7.446312 8.469096 8.121968 0.961642 0.000000 3.423823 2.962917 4.576856 2.806886 4.261080 4.024169 4.885145 5.986368 3.192285 0.971305 6.073810 6.343265 4.173626 3.505381 6.054239 4.681283 2.697760 1.719257 6.701279 7.514354 0.000000 3.244428 2.436648 4.317185 3.001816 4.192857 4.011040 4.956519 5.913406 3.778483 1.513399 6.277453 6.487330 4.251869 3.699503 6.400067 4.605520 3.109394 2.217674 6.715677 7.451551 0.964895 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4033,-.7119,-.4523;.5885,-1.2257,-1.2671;-1.6669,-1.2459,-.7286;-.0876,-.9064,.9096;-.4828,.7829,-.7178;.4127,1.2725,-.7474;-1.1479,1.2701,-.1317;-3.2643,-.8161,.0679;4.1194,1.0709,1.3222;1.6832,-1.5317,1.1106;-2.3038,1.8771,.7554;-3.0307,1.2107,.7312;1.7295,2.0444,-.7722;2.4658,1.6237,-.255;-2.0978,2.0223,1.6842;2.0802,2.222,-1.6504;3.6505,.7676,.5401;3.3569,-.1597,.7151;-3.9292,-.2521,.4991;-4.7292,-.3188,-.0304;2.6044,-1.6994,.8521;2.5139,-2.0689,-.0347; 1.2345252 0.5163209 0.4370252 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.42D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 2.79100697e-01 7.97918588e-01 -2.39102578e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.003327123 0.001125189 -0.001268021 -0.001916677 -0.006092665 0.007017212 -0.000089443 0.007651705 -0.003415771 0.007062816 -0.003721459 -0.001401520 -0.001491103 -0.001374246 -0.002753736 0.001398368 0.003686621 0.000541510 -0.000642238 -0.000746854 0.003309908 -0.000387247 -0.001187163 0.005609932 -0.000273503 -0.003536020 0.001575123 0.003518492 0.001923304 -0.001268973 -0.001015605 -0.000197735 -0.000911941 0.000947210 0.001260848 -0.000836135 0.000439682 -0.000867815 -0.001684445 -0.000844787 -0.000350441 -0.000121181 0.002608603 -0.001082437 -0.001989150 -0.002801264 -0.000584225 0.001109865 0.000035587 0.000162878 -0.002665499 0.001497622 0.000542164 0.002415317 0.001086130 -0.001700425 -0.002678210 -0.002055967 0.003304400 -0.000400706 -0.000343590 -0.002887042 -0.000166455 -0.003405963 0.004671418 -0.000017122 0.007651705 0.002640518 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549661267193 -783.549663497873 -0.000002230680 -783.549663490857 0.000000007016 -783.549663529904 -0.000000039047 -783.549663530774 -0.000000000870 -783.549663530857 -0.000000000083 -783.549663530859 -0.000000000002 -783.549663531 7 7.811804677146e+02 -3.191184185911e+03 9.606728512752e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT27932.400S Fri Sep 30 02:32:37 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.902339 -0.386135 -0.396649 -0.355454 -0.941183 0.596060 0.541726 0.305567 0.278787 0.268058 -0.666953 0.404556 -0.699864 0.459436 0.273494 0.265033 -0.707579 0.428845 -0.573271 0.269311 -0.564387 0.298264 -0.00000 -24.65435 -24.65156 -24.64755 -19.17768 -19.15319 -19.15062 -19.15023 -19.13817 -19.13689 -6.87389 -1.21062 -1.16856 -1.16404 -1.07840 -1.04786 -1.04181 -1.03308 -1.03051 -1.01757 -0.60529 -0.59974 -0.57219 -0.56607 -0.55957 -0.55190 -0.54591 -0.53431 -0.51233 -0.50319 -0.45920 -0.44229 -0.43806 -0.43015 -0.41739 -0.40864 -0.40574 -0.40255 -0.38986 -0.38225 -0.37765 -0.37198 -0.35235 -0.34802 -0.34405 -0.33824 -0.32996 -0.01525 0.00042 0.02320 0.02772 0.04063 0.06325 0.07128 0.08603 0.10979 0.11462 0.11995 0.12440 0.12907 0.13559 0.14220 0.14701 0.15951 0.16624 0.16741 0.17773 0.17952 0.18664 0.19196 0.19945 0.20293 0.21557 0.22162 0.22470 0.23964 0.24395 0.24899 0.26136 0.26517 0.27340 0.27594 0.28108 0.28555 0.28963 0.29584 0.30595 0.30760 0.32001 0.33406 0.34036 0.34990 0.35748 0.36769 0.37394 0.37860 0.39837 0.41761 0.44513 0.46334 0.47088 0.48212 0.48953 0.49546 0.50705 0.51320 0.52199 0.53746 0.55053 0.55608 0.56548 0.57504 0.58490 0.60271 0.61924 0.63100 0.65354 0.67402 0.75547 0.91264 0.92144 0.93332 0.93934 0.95322 0.95735 0.97318 0.99128 0.99329 1.00364 1.01618 1.02455 1.03727 1.05135 1.05736 1.06627 1.08138 1.08227 1.09614 1.15242 1.22737 1.23613 1.25193 1.26197 1.27474 1.28493 1.29528 1.30560 1.31752 1.32786 1.33908 1.35202 1.36432 1.36718 1.38163 1.39471 1.40667 1.41196 1.42277 1.42764 1.43945 1.45525 1.46571 1.47060 1.49002 1.50745 1.51870 1.52934 1.56491 1.57734 1.59100 1.60831 1.62881 1.65682 1.70513 1.72148 1.73930 1.75230 1.79334 1.80120 1.86971 1.95441 1.96205 1.99721 2.00650 2.01046 2.01689 2.03336 2.04417 2.10138 2.19650 2.24191 2.25098 2.27431 2.28951 2.30527 2.31203 2.34419 2.38359 2.40026 2.46120 2.47914 2.52188 2.56268 2.59919 2.65283 2.67863 2.68647 2.71282 2.74130 2.79221 2.84141 3.07474 3.09348 3.09840 3.10169 3.10827 3.13810 3.15070 3.16574 3.17999 3.21602 3.22123 3.24620 3.28118 3.28382 3.29360 3.29709 3.33469 3.43780 3.62909 3.65666 3.66772 3.69823 3.73175 3.76141 3.77571 3.79373 3.79921 3.82197 3.82989 3.84087 3.86350 3.86869 3.87636 3.88215 3.89149 3.90047 3.91064 3.95846 3.97692 4.08108 4.24516 4.26597 4.38161 4.63978 4.65755 4.94883 4.95471 4.96820 4.97572 5.00913 5.04715 5.30916 5.35527 5.36552 5.38131 5.40951 5.51331 5.59926 5.61199 5.63928 5.64624 5.65969 5.77370 6.29055 6.33235 6.36242 6.38574 6.43864 6.44299 6.52643 6.59251 6.67392 14.53663 49.84673 49.85649 49.88065 49.89532 49.90973 49.93759 66.82358 66.83547 66.84959 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 B F F F O H H H H H O H O H H H O H O H O H 0.861702 -0.355704 -0.374508 -0.375960 -0.846919 0.559934 0.526954 0.307833 0.285136 0.295424 -0.657339 0.398030 -0.703742 0.444527 0.269883 0.275146 -0.720718 0.432796 -0.604359 0.280488 -0.562770 0.264168 -0.00000 -1.32382657e-01 1.01287119e+00 1.95838886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3365 2.5745 0.4978 2.6436 -46.8794 -63.4776 -57.4616 4.5458 1.1822 2.7448 9.0602 -7.5381 -1.5221 4.5458 1.1822 2.7448 -54.1403 -11.5157 5.0161 9.0576 10.1397 -6.6009 12.6661 24.0559 -3.4749 -1.8662 -1549.7923 -709.7792 -253.4298 108.6535 150.4145 29.2918 12.4900 -12.8160 7.7373 -439.3796 -329.6718 -131.7713 62.3407 -39.7687 20.3450 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5496635 1.995E-9 1.372E-5 -3.5055664,7.2155047,-3.7099383,-0.753049,-2.9828803,-2.6207116 C01 [X(B1F3H12O6)] -0.2548296 -0.3868881 -0.9312172 0.000030278 -0.000061720 0.000027549 -0.000005047 0.000011481 -0.000011567 -0.000002092 0.000032961 -0.000005959 -0.000023402 0.000013767 -0.000008130 0.000001343 0.000001825 -0.000020467 -0.000008603 -0.000014849 0.000012503 0.000005572 0.000019478 -0.000007942 -0.000005191 -0.000011428 0.000004573 0.000004883 -0.000009220 -0.000000552 -0.000007603 0.000000539 0.000016022 -0.000009341 -0.000012066 -0.000004916 0.000001936 -0.000013974 0.000014876 0.000002782 0.000009815 0.000005914 0.000006017 -0.000007955 0.000005564 0.000003723 0.000006288 0.000001211 0.000004122 0.000006026 -0.000002254 -0.000005698 0.000008003 -0.000006938 -0.000011926 -0.000006779 -0.000001119 -0.000005854 0.000015741 -0.000013915 0.000007278 0.000004967 0.000009997 0.000022997 -0.000000187 -0.000006441 -0.000006174 0.000007287 -0.000008010 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0997,.7782,.5326;-.635,.3435,1.7309;-.095,2.1723,.4115;1.2075,.2767,.3533;-.9789,.2363,-.583;-1.2335,-.7492,-.5029;-.6452,.4544,-1.5126;.4718,3.1714,-1.0208;.6483,-4.3364,.7835;1.6219,-1.0159,1.6665;-.0813,.972,-2.8931;.1971,1.9041,-2.73;-1.6131,-2.2262,-.4325;-.9803,-2.7922,.083;.6912,.513,-3.2378;-2.4895,-2.4042,-.0774;.0814,-3.6138,1.0661;.6429,-2.9843,1.581;.6327,3.3908,-1.9548;.199,4.2338,-2.1161;1.4418,-1.6747,2.3572;.8013,-1.2243,2.9209; Gaussian 16 GINC-CIBELES2-056 LAMSABHI Optimization 6Agua-BF3 CONF104 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0997,.7782,.5326;-.635,.3435,1.7309;-.095,2.1723,.4115;1.2075,.2767,.3533;-.9789,.2363,-.583;-1.2335,-.7492,-.5029;-.6452,.4544,-1.5126;.4718,3.1714,-1.0208;.6483,-4.3364,.7835;1.6219,-1.0159,1.6665;-.0813,.972,-2.8931;.1971,1.9041,-2.73;-1.6131,-2.2262,-.4325;-.9803,-2.7922,.083;.6912,.513,-3.2378;-2.4895,-2.4042,-.0774;.0814,-3.6138,1.0661;.6429,-2.9843,1.581;.6327,3.3908,-1.9548;.199,4.2338,-2.1161;1.4418,-1.6747,2.3572;.8013,-1.2243,2.9209; Optimization 6Agua-BF3 CONF104 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF104/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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3826 1.3994 1.4115 1.5202 1.021 1.0115 1.5266 1.5785 0.9727 0.9609 0.9713 0.9864 0.9624 1.7324 0.9932 0.9622 1.664 0.9883 1.7193 0.9616 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 112.9257 110.9116 107.4574 109.8698 107.0705 108.4066 115.511 114.0006 111.255 105.4298 116.333 106.4595 114.6363 114.9919 106.4569 125.0294 107.2765 110.8428 101.2146 106.5141 124.3235 106.3635 102.8203 108.1081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 12 14 18 6 7 12 14 18 13 11 19 17 21 13 11 19 17 21 10 8 1 1 5 10 8 1 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.0833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.9329 162.9378 175.0652 170.1437 181.5175 180.6743 180.4607 176.4269 177.7149 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -46.0745 -176.7801 -167.6576 61.6369 73.8587 -56.8468 -40.0257 76.3944 -173.7345 -57.3144 -25.1511 99.3541 106.6578 -128.837 9.062 -106.289 -111.2184 133.4306 -117.5401 13.2414 116.3374 -112.8811 96.3575 -155.5483 -42.1462 65.948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00048 0.00068 0.00083 0.00183 0.00270 0.00348 0.00501 0.00631 0.00799 0.01034 0.01290 0.01462 0.01547 0.01683 0.01947 0.02010 0.02113 0.02293 0.02437 0.02667 0.02865 0.03032 0.03146 0.03235 0.03650 0.03752 0.04520 0.04854 0.05511 0.06696 0.07135 0.07393 0.08057 0.08327 0.09906 0.10303 0.11356 0.13064 0.14090 0.17669 0.20338 0.24590 0.28557 0.30617 0.34562 0.37069 0.38342 0.40499 0.43651 0.45437 0.45901 0.49097 0.49925 0.53096 0.53892 0.53984 0.54210 0.54409 1.06655 2.20357 Angle between quadratic step and forces= 76.26 degrees. 1 2 3 0.00184527 0.00000200 0.00000000 0.00000165 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.61270 2.64441 2.66732 2.87283 1.92944 1.91146 2.88486 2.98297 1.83820 1.81590 1.83550 1.86396 1.81871 3.27369 1.87694 1.81828 3.14443 1.86757 3.24893 1.81724 1.82339 1.97092 1.93577 1.87549 1.91759 1.86873 1.89205 2.01605 1.98969 1.94177 1.84010 2.03039 1.85807 2.00078 2.00699 1.85802 2.18218 1.87233 1.93457 1.76653 1.85902 2.16985 1.85639 1.79455 1.88684 3.16050 3.01825 2.84380 3.05546 2.96957 3.16808 3.15336 3.14963 3.07923 3.10171 -0.80415 -3.08539 -2.92618 1.07577 1.28908 -0.99216 -0.69858 1.33333 -3.03224 -1.00033 -0.43897 1.73406 1.86153 -2.24863 0.15816 -1.85509 -1.94113 2.32880 -2.05146 0.23111 2.03047 -1.97015 1.68176 -2.71483 -0.73559 1.15101 -0.00001 0.00003 -0.00003 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 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 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00019 -0.00022 -0.00004 0.00012 0.00004 -0.00054 -0.00030 0.00003 0.00001 -0.00007 -0.00004 0.00001 0.00041 0.00001 -0.00001 -0.00024 -0.00004 0.00066 -0.00002 0.00006 -0.00019 0.00019 -0.00005 0.00001 -0.00001 0.00004 -0.00013 0.00007 0.00042 -0.00043 -0.00018 -0.00018 0.00039 -0.00045 0.00001 0.00088 0.00011 -0.00012 -0.00025 0.00007 0.00194 0.00048 -0.00039 -0.00120 -0.00010 -0.00015 -0.00014 -0.00021 -0.00036 -0.00051 0.00001 -0.00069 -0.00025 -0.00040 0.00089 0.00033 0.00115 0.00059 0.00111 0.00056 -0.00196 -0.00263 -0.00234 -0.00300 -0.00099 -0.00118 -0.00043 -0.00063 0.00089 -0.00001 0.00151 0.00061 -0.00068 0.00037 -0.00023 0.00081 -0.00074 -0.00150 -0.00207 -0.00283 0.00007 0.00019 -0.00022 -0.00004 0.00012 0.00004 -0.00054 -0.00030 0.00003 0.00001 -0.00007 -0.00004 0.00001 0.00041 0.00001 -0.00001 -0.00024 -0.00004 0.00066 -0.00002 0.00006 -0.00019 0.00019 -0.00005 0.00001 -0.00001 0.00004 -0.00013 0.00007 0.00042 -0.00043 -0.00018 -0.00018 0.00039 -0.00045 0.00001 0.00088 0.00011 -0.00012 -0.00025 0.00007 0.00194 0.00048 -0.00039 -0.00120 -0.00010 -0.00015 -0.00014 -0.00021 -0.00036 -0.00051 0.00001 -0.00069 -0.00025 -0.00040 0.00089 0.00033 0.00115 0.00059 0.00111 0.00056 -0.00196 -0.00263 -0.00234 -0.00300 -0.00099 -0.00118 -0.00043 -0.00063 0.00089 -0.00001 0.00151 0.00061 -0.00068 0.00037 -0.00023 0.00081 -0.00074 -0.00150 -0.00207 -0.00283 2.61276 2.64460 2.66710 2.87280 1.92956 1.91151 2.88433 2.98267 1.83823 1.81591 1.83543 1.86392 1.81872 3.27410 1.87695 1.81827 3.14418 1.86752 3.24958 1.81722 1.82345 1.97074 1.93597 1.87544 1.91760 1.86872 1.89209 2.01592 1.98975 1.94218 1.83967 2.03022 1.85789 2.00117 2.00654 1.85803 2.18306 1.87244 1.93445 1.76627 1.85909 2.17179 1.85687 1.79416 1.88564 3.16040 3.01810 2.84366 3.05526 2.96921 3.16756 3.15338 3.14894 3.07898 3.10131 -0.80326 -3.08506 -2.92503 1.07635 1.29019 -0.99161 -0.70054 1.33070 -3.03457 -1.00333 -0.43996 1.73287 1.86110 -2.24926 0.15905 -1.85510 -1.93962 2.32942 -2.05214 0.23148 2.03024 -1.96933 1.68102 -2.71633 -0.73766 1.14818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.005208 0.001845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.391838e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 665.8016023706 22 22 22 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) -0.0203989804 0.000000 1.382579 0.000000 1.399362 2.318843 0.000000 1.411485 2.301498 2.300688 0.000000 1.520239 2.341740 2.349108 2.378764 0.000000 2.165781 2.557696 3.266099 2.782767 1.021017 0.000000 2.141305 3.245413 2.637410 2.635475 1.011502 1.677619 0.000000 2.909796 4.098049 1.836019 3.287611 3.303182 4.306670 2.978496 0.000000 5.175128 4.944286 6.561604 4.666777 5.042329 4.250182 5.467894 7.723586 0.000000 2.732875 2.635470 3.832472 1.888705 3.659571 3.595891 4.172367 5.106653 3.571153 0.000000 3.431225 4.699275 3.515870 3.561432 2.585292 3.162828 1.578518 2.940864 6.498440 5.257685 0.000000 3.464123 4.798707 3.166424 3.629884 2.962148 3.747916 2.071988 2.145405 7.175841 5.466813 0.986366 0.000000 3.499733 3.498585 4.729021 3.851960 2.547299 1.526605 3.047817 5.816080 3.323516 4.041732 4.316203 5.061104 0.000000 3.704802 3.559144 5.053534 3.778596 3.100882 2.140369 3.633035 6.236306 2.351114 3.526207 4.882092 5.599519 0.993235 0.000000 3.861559 5.145444 4.085195 3.635743 3.148641 3.574563 2.183064 3.468440 6.300004 5.220770 0.962421 1.561127 4.547827 4.974536 0.000000 4.026253 3.776047 5.188133 4.586941 3.083778 2.120733 3.692279 6.383295 3.784205 4.676692 5.012635 5.728498 0.962190 1.566462 5.349299 0.000000 4.428032 4.076217 5.825731 4.112482 4.320563 3.520874 4.871194 7.109619 0.960933 3.079398 6.060690 6.698613 2.653784 1.663959 5.993859 3.062664 0.000000 3.975816 3.567876 5.338820 3.529897 4.205389 3.585916 4.801507 6.685129 1.569761 2.200049 6.016190 6.532978 3.117410 2.217128 5.954347 3.591405 0.988274 0.000000 3.680863 4.947433 2.759219 3.918547 3.798668 4.767635 3.232777 0.972734 8.198077 5.788902 2.690905 1.732364 6.237908 6.707001 3.151428 6.845036 7.648163 7.289954 0.000000 4.364136 5.534374 3.274859 4.772144 4.440492 5.430018 3.919267 1.550083 9.058615 6.625126 3.364790 2.409261 6.917364 7.455989 3.917275 7.446312 8.469096 8.121968 0.961642 0.000000 3.423823 2.962917 4.576856 2.806886 4.261080 4.024169 4.885145 5.986368 3.192285 0.971305 6.073810 6.343265 4.173626 3.505381 6.054239 4.681283 2.697760 1.719257 6.701279 7.514354 0.000000 3.244428 2.436648 4.317185 3.001816 4.192857 4.011040 4.956519 5.913406 3.778483 1.513399 6.277453 6.487330 4.251869 3.699503 6.400067 4.605520 3.109394 2.217674 6.715677 7.451551 0.964895 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4033,-.7119,-.4523;.5885,-1.2257,-1.2671;-1.6669,-1.2459,-.7286;-.0876,-.9064,.9096;-.4828,.7829,-.7178;.4127,1.2725,-.7474;-1.1479,1.2701,-.1317;-3.2643,-.8161,.0679;4.1194,1.0709,1.3222;1.6832,-1.5317,1.1106;-2.3038,1.8771,.7554;-3.0307,1.2107,.7312;1.7295,2.0444,-.7722;2.4658,1.6237,-.255;-2.0978,2.0223,1.6842;2.0802,2.222,-1.6504;3.6505,.7676,.5401;3.3569,-.1597,.7151;-3.9292,-.2521,.4991;-4.7292,-.3188,-.0304;2.6044,-1.6994,.8521;2.5139,-2.0689,-.0347; 1.2345252 0.5163209 0.4370252 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= 292 RedAO= T EigKep= 2.42D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549663530859 -783.549663531 1 7.811804613070e+02 -3.191184186411e+03 9.606728581834e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.18D+01 9.93D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.71D+00 2.05D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.78D-02 1.85D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 8.93D-05 1.14D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.65D-07 4.20D-05. 47 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.43D-10 1.14D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.12D-13 3.35D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 382 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.676 1.828 64.565 0.004 0.660 58.574 82.157 1.850 73.797 0.196 2.035 75.009 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3203.600S Fri Sep 30 02:39:48 2022 -24.65435 -24.65156 -24.64755 -19.17768 -19.15319 -19.15062 -19.15023 -19.13817 -19.13689 -6.87389 -1.21062 -1.16856 -1.16404 -1.07840 -1.04786 -1.04181 -1.03308 -1.03051 -1.01757 -0.60529 -0.59973 -0.57219 -0.56607 -0.55957 -0.55190 -0.54591 -0.53431 -0.51233 -0.50319 -0.45920 -0.44229 -0.43806 -0.43015 -0.41739 -0.40864 -0.40574 -0.40255 -0.38986 -0.38225 -0.37765 -0.37198 -0.35235 -0.34802 -0.34405 -0.33824 -0.32996 -0.01525 0.00042 0.02320 0.02772 0.04063 0.06325 0.07128 0.08603 0.10979 0.11462 0.11995 0.12440 0.12907 0.13559 0.14220 0.14701 0.15951 0.16624 0.16741 0.17773 0.17952 0.18664 0.19196 0.19945 0.20293 0.21557 0.22162 0.22470 0.23964 0.24395 0.24899 0.26136 0.26517 0.27340 0.27594 0.28108 0.28555 0.28963 0.29584 0.30595 0.30760 0.32001 0.33406 0.34036 0.34990 0.35748 0.36769 0.37394 0.37860 0.39837 0.41761 0.44513 0.46334 0.47088 0.48212 0.48953 0.49546 0.50705 0.51320 0.52199 0.53746 0.55053 0.55608 0.56548 0.57504 0.58490 0.60271 0.61924 0.63100 0.65354 0.67402 0.75547 0.91264 0.92144 0.93332 0.93934 0.95322 0.95735 0.97318 0.99128 0.99329 1.00364 1.01618 1.02455 1.03727 1.05135 1.05736 1.06627 1.08138 1.08227 1.09614 1.15242 1.22737 1.23613 1.25193 1.26197 1.27474 1.28493 1.29528 1.30560 1.31752 1.32786 1.33908 1.35202 1.36432 1.36718 1.38163 1.39471 1.40667 1.41196 1.42277 1.42764 1.43945 1.45525 1.46571 1.47060 1.49002 1.50745 1.51870 1.52934 1.56491 1.57734 1.59100 1.60831 1.62881 1.65682 1.70513 1.72148 1.73930 1.75230 1.79334 1.80120 1.86971 1.95441 1.96205 1.99721 2.00650 2.01046 2.01689 2.03336 2.04417 2.10138 2.19650 2.24191 2.25098 2.27431 2.28951 2.30527 2.31203 2.34419 2.38359 2.40026 2.46120 2.47914 2.52188 2.56268 2.59919 2.65283 2.67863 2.68647 2.71282 2.74130 2.79221 2.84141 3.07474 3.09348 3.09840 3.10169 3.10827 3.13810 3.15070 3.16574 3.17999 3.21602 3.22123 3.24620 3.28118 3.28382 3.29360 3.29709 3.33469 3.43780 3.62909 3.65666 3.66772 3.69823 3.73175 3.76141 3.77571 3.79373 3.79921 3.82197 3.82989 3.84087 3.86350 3.86869 3.87636 3.88215 3.89149 3.90047 3.91064 3.95846 3.97692 4.08108 4.24516 4.26597 4.38161 4.63978 4.65755 4.94883 4.95471 4.96820 4.97572 5.00913 5.04715 5.30916 5.35527 5.36552 5.38131 5.40951 5.51331 5.59926 5.61199 5.63928 5.64624 5.65969 5.77370 6.29055 6.33235 6.36242 6.38574 6.43864 6.44299 6.52643 6.59251 6.67392 14.53663 49.84673 49.85649 49.88065 49.89532 49.90973 49.93759 66.82358 66.83547 66.84959 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 B F F F O H H H H H O H O H H H O H O H O H 0.861702 -0.355704 -0.374508 -0.375961 -0.846919 0.559934 0.526954 0.307833 0.285136 0.295424 -0.657339 0.398030 -0.703742 0.444527 0.269883 0.275145 -0.720718 0.432796 -0.604359 0.280488 -0.562770 0.264168 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.861702 -0.355704 -0.374508 -0.375961 0.239968 0.010574 0.015930 -0.002786 -0.016038 -0.003178 0.00000 -1.32382531e-01 1.01287100e+00 1.95838560e-01 7.56755456e+01 1.82823484e+00 6.45646653e+01 4.23314680e-03 6.59936235e-01 5.85740854e+01 -4.1902 -2.6088 -0.0005 0.0001 0.0007 2.9600 22.8966 26.3608 40.2371 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8952 26.3599 40.2367 52.2483 65.6606 69.5063 76.6053 107.5155 163.3264 174.1194 205.1967 212.9097 217.6731 235.3423 244.4145 271.9971 276.6845 316.1317 321.7954 329.1537 357.5083 372.9231 386.7098 404.9401 483.4351 495.3094 504.7658 513.7399 526.6010 544.3927 601.0072 653.6552 737.5552 894.4517 897.5338 931.7235 985.3558 1011.7557 1050.3886 1079.1943 1181.7999 1319.0489 1633.8624 1645.4011 1659.0469 1674.2298 1686.6323 1744.4978 2756.6971 2950.5173 3266.0875 3376.6975 3411.5435 3682.1011 3715.4057 3846.3632 3873.0031 3874.8183 3890.1934 3891.3458 5.7785 5.3499 6.4078 6.1063 4.2216 4.9389 6.8627 8.1807 5.2136 5.2778 1.5890 1.0562 2.8166 4.8405 1.3917 5.9078 3.7415 4.4720 1.3030 1.2410 4.0000 1.2742 1.0814 5.2302 1.6785 2.6973 3.9691 3.3303 1.2198 1.3164 1.0968 1.1187 11.9317 1.0670 1.0899 8.0257 1.0655 1.3204 2.6543 2.4265 1.4200 1.3093 1.0813 1.0810 1.0737 1.0806 1.0706 1.0629 1.0993 1.0631 1.0669 1.0640 1.0636 1.0561 1.0556 1.0706 1.0670 1.0661 1.0719 1.0672 0.0018 0.0022 0.0061 0.0098 0.0107 0.0141 0.0237 0.0557 0.0819 0.0943 0.0394 0.0282 0.0786 0.1580 0.0490 0.2575 0.1688 0.2633 0.0795 0.0792 0.3012 0.1044 0.0953 0.5053 0.2311 0.3899 0.5958 0.5179 0.1993 0.2299 0.2334 0.2816 3.8242 0.5029 0.5173 4.1050 0.6095 0.7963 1.7254 1.6651 1.1685 1.3422 1.7006 1.7244 1.7412 1.7847 1.7945 1.9059 4.9219 5.4531 6.7052 7.1477 7.2931 8.4362 8.5853 9.3320 9.4296 9.4312 9.5573 9.5209 1.5615 2.6764 0.6879 5.2310 4.8740 1.0934 0.9959 1.7597 5.8020 17.0593 7.9261 120.4304 83.0384 19.8433 126.6861 23.4661 17.8533 24.6558 138.3203 175.0630 13.8232 15.6424 34.4438 55.9029 40.7425 4.5643 22.2122 39.0345 6.4938 144.5139 141.4484 229.8909 4.8123 209.0315 234.8274 309.9447 118.4229 8.9239 195.4384 380.4088 330.5133 120.9743 80.3272 53.8284 55.8843 114.5301 10.2391 60.0024 2883.9389 1215.7560 1197.3041 810.6297 810.0454 413.4983 241.3166 83.0880 80.5897 83.3734 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3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0997,.7782,.5326;-.635,.3435,1.7309;-.095,2.1723,.4115;1.2075,.2767,.3533;-.9789,.2363,-.583;-1.2335,-.7492,-.5029;-.6452,.4544,-1.5126;.4718,3.1714,-1.0208;.6483,-4.3364,.7835;1.6219,-1.0159,1.6665;-.0813,.972,-2.8931;.1971,1.9041,-2.73;-1.6131,-2.2262,-.4325;-.9803,-2.7922,.083;.6912,.513,-3.2378;-2.4895,-2.4042,-.0774;.0814,-3.6138,1.0661;.6429,-2.9843,1.581;.6327,3.3908,-1.9548;.199,4.2338,-2.1161;1.4418,-1.6747,2.3572;.8013,-1.2243,2.9209; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF104 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 665.8016023706 22 22 22 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) -0.0203989804 0.000000 1.382579 0.000000 1.399362 2.318843 0.000000 1.411485 2.301498 2.300688 0.000000 1.520239 2.341740 2.349108 2.378764 0.000000 2.165781 2.557696 3.266099 2.782767 1.021017 0.000000 2.141305 3.245413 2.637410 2.635475 1.011502 1.677619 0.000000 2.909796 4.098049 1.836019 3.287611 3.303182 4.306670 2.978496 0.000000 5.175128 4.944286 6.561604 4.666777 5.042329 4.250182 5.467894 7.723586 0.000000 2.732875 2.635470 3.832472 1.888705 3.659571 3.595891 4.172367 5.106653 3.571153 0.000000 3.431225 4.699275 3.515870 3.561432 2.585292 3.162828 1.578518 2.940864 6.498440 5.257685 0.000000 3.464123 4.798707 3.166424 3.629884 2.962148 3.747916 2.071988 2.145405 7.175841 5.466813 0.986366 0.000000 3.499733 3.498585 4.729021 3.851960 2.547299 1.526605 3.047817 5.816080 3.323516 4.041732 4.316203 5.061104 0.000000 3.704802 3.559144 5.053534 3.778596 3.100882 2.140369 3.633035 6.236306 2.351114 3.526207 4.882092 5.599519 0.993235 0.000000 3.861559 5.145444 4.085195 3.635743 3.148641 3.574563 2.183064 3.468440 6.300004 5.220770 0.962421 1.561127 4.547827 4.974536 0.000000 4.026253 3.776047 5.188133 4.586941 3.083778 2.120733 3.692279 6.383295 3.784205 4.676692 5.012635 5.728498 0.962190 1.566462 5.349299 0.000000 4.428032 4.076217 5.825731 4.112482 4.320563 3.520874 4.871194 7.109619 0.960933 3.079398 6.060690 6.698613 2.653784 1.663959 5.993859 3.062664 0.000000 3.975816 3.567876 5.338820 3.529897 4.205389 3.585916 4.801507 6.685129 1.569761 2.200049 6.016190 6.532978 3.117410 2.217128 5.954347 3.591405 0.988274 0.000000 3.680863 4.947433 2.759219 3.918547 3.798668 4.767635 3.232777 0.972734 8.198077 5.788902 2.690905 1.732364 6.237908 6.707001 3.151428 6.845036 7.648163 7.289954 0.000000 4.364136 5.534374 3.274859 4.772144 4.440492 5.430018 3.919267 1.550083 9.058615 6.625126 3.364790 2.409261 6.917364 7.455989 3.917275 7.446312 8.469096 8.121968 0.961642 0.000000 3.423823 2.962917 4.576856 2.806886 4.261080 4.024169 4.885145 5.986368 3.192285 0.971305 6.073810 6.343265 4.173626 3.505381 6.054239 4.681283 2.697760 1.719257 6.701279 7.514354 0.000000 3.244428 2.436648 4.317185 3.001816 4.192857 4.011040 4.956519 5.913406 3.778483 1.513399 6.277453 6.487330 4.251869 3.699503 6.400067 4.605520 3.109394 2.217674 6.715677 7.451551 0.964895 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4033,-.7119,-.4523;.5885,-1.2257,-1.2671;-1.6669,-1.2459,-.7286;-.0876,-.9064,.9096;-.4828,.7829,-.7178;.4127,1.2725,-.7474;-1.1479,1.2701,-.1317;-3.2643,-.8161,.0679;4.1194,1.0709,1.3222;1.6832,-1.5317,1.1106;-2.3038,1.8771,.7554;-3.0307,1.2107,.7312;1.7295,2.0444,-.7722;2.4658,1.6237,-.255;-2.0978,2.0223,1.6842;2.0802,2.222,-1.6504;3.6505,.7676,.5401;3.3569,-.1597,.7151;-3.9292,-.2521,.4991;-4.7292,-.3188,-.0304;2.6044,-1.6994,.8521;2.5139,-2.0689,-.0347; 1.2345252 0.5163209 0.4370252 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= 292 RedAO= T EigKep= 2.42D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549663530859 -783.549663531 1 7.811804704172e+02 -3.191184189609e+03 9.606728522707e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT66.300S Fri Sep 30 02:39:57 2022 -24.65435 -24.65156 -24.64755 -19.17768 -19.15319 -19.15062 -19.15023 -19.13817 -19.13689 -6.87389 -1.21062 -1.16856 -1.16404 -1.07840 -1.04786 -1.04181 -1.03308 -1.03051 -1.01757 -0.60529 -0.59974 -0.57219 -0.56607 -0.55957 -0.55190 -0.54591 -0.53431 -0.51233 -0.50319 -0.45920 -0.44229 -0.43806 -0.43015 -0.41739 -0.40864 -0.40574 -0.40255 -0.38986 -0.38225 -0.37765 -0.37198 -0.35235 -0.34802 -0.34405 -0.33824 -0.32996 -0.01525 0.00042 0.02320 0.02772 0.04063 0.06325 0.07128 0.08603 0.10979 0.11462 0.11995 0.12440 0.12907 0.13559 0.14220 0.14701 0.15951 0.16624 0.16741 0.17773 0.17952 0.18664 0.19196 0.19945 0.20293 0.21557 0.22162 0.22470 0.23964 0.24395 0.24899 0.26136 0.26517 0.27340 0.27594 0.28108 0.28555 0.28963 0.29584 0.30595 0.30760 0.32001 0.33406 0.34036 0.34990 0.35748 0.36769 0.37394 0.37860 0.39837 0.41761 0.44513 0.46334 0.47088 0.48212 0.48953 0.49546 0.50705 0.51320 0.52199 0.53746 0.55053 0.55608 0.56548 0.57504 0.58490 0.60271 0.61924 0.63100 0.65354 0.67402 0.75547 0.91264 0.92144 0.93332 0.93934 0.95322 0.95735 0.97318 0.99128 0.99329 1.00364 1.01618 1.02455 1.03727 1.05135 1.05736 1.06627 1.08138 1.08227 1.09614 1.15242 1.22737 1.23613 1.25193 1.26197 1.27474 1.28493 1.29528 1.30560 1.31752 1.32786 1.33908 1.35202 1.36432 1.36718 1.38163 1.39471 1.40667 1.41196 1.42277 1.42764 1.43945 1.45525 1.46571 1.47060 1.49002 1.50745 1.51870 1.52934 1.56491 1.57734 1.59100 1.60831 1.62881 1.65682 1.70513 1.72148 1.73930 1.75230 1.79334 1.80120 1.86971 1.95441 1.96205 1.99721 2.00650 2.01046 2.01689 2.03336 2.04417 2.10138 2.19650 2.24191 2.25098 2.27431 2.28951 2.30527 2.31203 2.34419 2.38359 2.40026 2.46120 2.47914 2.52188 2.56268 2.59919 2.65283 2.67863 2.68647 2.71282 2.74130 2.79221 2.84141 3.07474 3.09348 3.09840 3.10169 3.10827 3.13810 3.15070 3.16574 3.17999 3.21602 3.22123 3.24620 3.28118 3.28382 3.29360 3.29709 3.33469 3.43780 3.62909 3.65666 3.66772 3.69823 3.73175 3.76141 3.77571 3.79373 3.79921 3.82197 3.82989 3.84087 3.86350 3.86869 3.87636 3.88215 3.89149 3.90047 3.91064 3.95846 3.97692 4.08108 4.24516 4.26597 4.38161 4.63978 4.65755 4.94883 4.95471 4.96820 4.97572 5.00913 5.04715 5.30916 5.35527 5.36552 5.38131 5.40951 5.51331 5.59926 5.61199 5.63928 5.64624 5.65969 5.77370 6.29055 6.33235 6.36242 6.38574 6.43864 6.44299 6.52643 6.59251 6.67392 14.53663 49.84673 49.85649 49.88065 49.89532 49.90973 49.93759 66.82358 66.83547 66.84959 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 B F F F O H H H H H O H O H H H O H O H O H 0.861702 -0.355704 -0.374508 -0.375960 -0.846919 0.559934 0.526954 0.307833 0.285136 0.295424 -0.657339 0.398030 -0.703742 0.444527 0.269883 0.275146 -0.720718 0.432796 -0.604359 0.280488 -0.562770 0.264168 0.00000 -0.3365 2.5745 0.4978 2.6436 -46.8794 -63.4776 -57.4616 4.5458 1.1822 2.7448 9.0602 -7.5381 -1.5221 4.5458 1.1822 2.7448 -54.1403 -11.5157 5.0161 9.0576 10.1397 -6.6008 12.6661 24.0559 -3.4749 -1.8662 -1549.7923 -709.7792 -253.4297 108.6535 150.4145 29.2918 12.4900 -12.8160 7.7373 -439.3796 -329.6718 -131.7713 62.3407 -39.7687 20.3450 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-056 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF104 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5496635 RMSD=1.813e-09 Dipole=-0.2548295,-0.3868882,-0.9312173 Quadrupole=-3.5055661,7.2155045,-3.7099384,-0.7530483,-2.9828807,-2.6207122 PG=C01 [X(B1F3H12O6)] 0 -0.0997078034 0.778227813 0.5325550204 0 -0.635032357 0.3435105707 1.7308760528 0 -0.0950467278 2.1723326654 0.4114597497 0 1.2074524181 0.276737428 0.3533107019 0 -0.9789183675 0.2363217732 -0.5829949728 0 -1.2334884336 -0.7491986441 -0.5028754386 0 -0.645231107 0.4544480421 -1.5126241558 0 0.4718467835 3.171381645 -1.0208450544 0 0.6483018002 -4.3364020958 0.7835460633 0 1.6218544831 -1.0159098558 1.6665289536 0 -0.08131225 0.9720197796 -2.8931433962 0 0.1971232457 1.9041058559 -2.7300261298 0 -1.6131008249 -2.2261765052 -0.4324986404 0 -0.9803111438 -2.7922024892 0.0829706008 0 0.6911865048 0.5130067564 -3.237827254 0 -2.4894625663 -2.4041876316 -0.0773758164 0 0.0813685725 -3.6138109062 1.066105874 0 0.6428757679 -2.984284245 1.5809770426 0 0.6326961431 3.3908184543 -1.9547546013 0 0.19903258 4.2338277808 -2.1160793129 0 1.4418412596 -1.6747075074 2.3571909458 0 0.8012519223 -1.2243170226 2.9209429883 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0997,.7782,.5326;-.635,.3435,1.7309;-.095,2.1723,.4115;1.2075,.2767,.3533;-.9789,.2363,-.583;-1.2335,-.7492,-.5029;-.6452,.4544,-1.5126;.4718,3.1714,-1.0208;.6483,-4.3364,.7835;1.6219,-1.0159,1.6665;-.0813,.972,-2.8931;.1971,1.9041,-2.73;-1.6131,-2.2262,-.4325;-.9803,-2.7922,.083;.6912,.513,-3.2378;-2.4895,-2.4042,-.0774;.0814,-3.6138,1.0661;.6429,-2.9843,1.581;.6327,3.3908,-1.9548;.199,4.2338,-2.1161;1.4418,-1.6747,2.3572;.8013,-1.2243,2.9209; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF104 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 665.8016023706 22 22 22 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) -0.0203989804 0.000000 1.382579 0.000000 1.399362 2.318843 0.000000 1.411485 2.301498 2.300688 0.000000 1.520239 2.341740 2.349108 2.378764 0.000000 2.165781 2.557696 3.266099 2.782767 1.021017 0.000000 2.141305 3.245413 2.637410 2.635475 1.011502 1.677619 0.000000 2.909796 4.098049 1.836019 3.287611 3.303182 4.306670 2.978496 0.000000 5.175128 4.944286 6.561604 4.666777 5.042329 4.250182 5.467894 7.723586 0.000000 2.732875 2.635470 3.832472 1.888705 3.659571 3.595891 4.172367 5.106653 3.571153 0.000000 3.431225 4.699275 3.515870 3.561432 2.585292 3.162828 1.578518 2.940864 6.498440 5.257685 0.000000 3.464123 4.798707 3.166424 3.629884 2.962148 3.747916 2.071988 2.145405 7.175841 5.466813 0.986366 0.000000 3.499733 3.498585 4.729021 3.851960 2.547299 1.526605 3.047817 5.816080 3.323516 4.041732 4.316203 5.061104 0.000000 3.704802 3.559144 5.053534 3.778596 3.100882 2.140369 3.633035 6.236306 2.351114 3.526207 4.882092 5.599519 0.993235 0.000000 3.861559 5.145444 4.085195 3.635743 3.148641 3.574563 2.183064 3.468440 6.300004 5.220770 0.962421 1.561127 4.547827 4.974536 0.000000 4.026253 3.776047 5.188133 4.586941 3.083778 2.120733 3.692279 6.383295 3.784205 4.676692 5.012635 5.728498 0.962190 1.566462 5.349299 0.000000 4.428032 4.076217 5.825731 4.112482 4.320563 3.520874 4.871194 7.109619 0.960933 3.079398 6.060690 6.698613 2.653784 1.663959 5.993859 3.062664 0.000000 3.975816 3.567876 5.338820 3.529897 4.205389 3.585916 4.801507 6.685129 1.569761 2.200049 6.016190 6.532978 3.117410 2.217128 5.954347 3.591405 0.988274 0.000000 3.680863 4.947433 2.759219 3.918547 3.798668 4.767635 3.232777 0.972734 8.198077 5.788902 2.690905 1.732364 6.237908 6.707001 3.151428 6.845036 7.648163 7.289954 0.000000 4.364136 5.534374 3.274859 4.772144 4.440492 5.430018 3.919267 1.550083 9.058615 6.625126 3.364790 2.409261 6.917364 7.455989 3.917275 7.446312 8.469096 8.121968 0.961642 0.000000 3.423823 2.962917 4.576856 2.806886 4.261080 4.024169 4.885145 5.986368 3.192285 0.971305 6.073810 6.343265 4.173626 3.505381 6.054239 4.681283 2.697760 1.719257 6.701279 7.514354 0.000000 3.244428 2.436648 4.317185 3.001816 4.192857 4.011040 4.956519 5.913406 3.778483 1.513399 6.277453 6.487330 4.251869 3.699503 6.400067 4.605520 3.109394 2.217674 6.715677 7.451551 0.964895 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4033,-.7119,-.4523;.5885,-1.2257,-1.2671;-1.6669,-1.2459,-.7286;-.0876,-.9064,.9096;-.4828,.7829,-.7178;.4127,1.2725,-.7474;-1.1479,1.2701,-.1317;-3.2643,-.8161,.0679;4.1194,1.0709,1.3222;1.6832,-1.5317,1.1106;-2.3038,1.8771,.7554;-3.0307,1.2107,.7312;1.7295,2.0444,-.7722;2.4658,1.6237,-.255;-2.0978,2.0223,1.6842;2.0802,2.222,-1.6504;3.6505,.7676,.5401;3.3569,-.1597,.7151;-3.9292,-.2521,.4991;-4.7292,-.3188,-.0304;2.6044,-1.6994,.8521;2.5139,-2.0689,-.0347; 1.2345252 0.5163209 0.4370252 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= 292 RedAO= T EigKep= 2.42D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549663530859 -783.549663531 1 7.811804704172e+02 -3.191184189609e+03 9.606728522707e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.7533 159.91 0.0379 0.000 45 47 0.10186 46 47 0.61864 46 48 -0.27446 46 49 0.11586 -783.264736428 2 Singlet-A 7.9196 156.55 0.0709 0.000 45 47 0.60372 45 48 -0.29743 45 51 -0.10241 46 47 -0.11981 3 Singlet-A 8.0051 154.88 0.0525 0.000 44 47 0.57760 44 48 0.36679 4 Singlet-A 8.0877 153.30 0.0485 0.000 42 47 -0.10044 42 48 -0.20595 43 47 0.62363 44 48 0.12575 5 Singlet-A 8.1975 151.25 0.0455 0.000 42 47 0.60598 43 47 0.11288 43 48 -0.27790 43 50 -0.10976 6 Singlet-A 8.3746 148.05 0.0118 0.000 46 47 0.30957 46 48 0.60471 46 49 -0.16429 7 Singlet-A 8.5918 144.30 0.0082 0.000 45 47 0.34687 45 48 0.56623 45 49 -0.10355 45 51 0.14541 46 51 0.11292 8 Singlet-A 8.6492 143.35 0.0034 0.000 43 47 -0.16782 44 47 -0.38876 44 48 0.50107 44 49 0.12711 44 50 -0.12960 44 51 -0.10641 9 Singlet-A 8.7489 141.71 0.0128 0.000 41 47 -0.40660 42 47 0.28300 43 48 0.45635 44 48 -0.14564 10 Singlet-A 8.7979 140.92 0.0016 0.000 45 48 -0.12030 46 48 0.20591 46 49 0.58978 46 50 0.17834 46 51 0.15832 11 Singlet-A 8.8906 139.46 0.0014 0.000 41 47 0.20728 42 48 0.57195 42 50 0.11018 43 47 0.21677 43 48 0.18126 12 Singlet-A 8.9156 139.06 0.0136 0.000 41 47 0.51742 42 47 0.12302 42 48 -0.26095 43 48 0.33815 13 Singlet-A 8.9810 138.05 0.0037 0.000 39 47 -0.14475 45 48 -0.20455 45 49 -0.28365 45 50 -0.27997 45 51 0.20604 45 52 -0.11876 46 50 -0.29727 46 51 0.30156 14 Singlet-A 9.0668 136.75 0.0019 0.000 40 47 0.68009 15 Singlet-A 9.1418 135.62 0.0034 0.000 39 47 0.43979 39 48 -0.13814 40 47 -0.10519 44 49 0.10080 45 49 0.22498 45 50 0.10327 46 49 0.15852 46 50 -0.32741 46 51 0.16138 16 Singlet-A 9.1593 135.36 0.0026 0.000 39 47 -0.37684 39 48 0.11737 44 49 -0.11690 44 50 0.12433 45 49 0.40444 45 50 0.22879 46 50 -0.21296 46 51 0.15262 17 Singlet-A 9.1856 134.98 0.0017 0.000 39 47 -0.21234 42 48 0.11368 43 48 -0.11680 44 48 -0.17130 44 49 0.40439 44 50 -0.38208 44 51 -0.13437 18 Singlet-A 9.1977 134.80 0.0016 0.000 45 48 -0.10402 45 49 0.29168 45 50 -0.16082 45 51 0.41114 45 53 0.10131 46 50 0.39430 46 51 0.11206 19 Singlet-A 9.2697 133.75 0.0046 0.000 42 48 -0.13338 42 49 0.23492 42 50 0.21858 43 48 -0.14275 43 49 0.37406 43 50 0.35074 44 50 -0.14574 20 Singlet-A 9.2961 133.37 0.0025 0.000 42 49 -0.25747 42 50 0.26770 43 49 0.36367 43 50 -0.36367 43 51 -0.11202 44 48 -0.13716 PT2751S Fri Sep 30 02:46:03 2022 -24.65435 -24.65156 -24.64755 -19.17768 -19.15319 -19.15062 -19.15023 -19.13817 -19.13689 -6.87389 -1.21062 -1.16856 -1.16404 -1.07840 -1.04786 -1.04181 -1.03308 -1.03051 -1.01757 -0.60529 -0.59974 -0.57219 -0.56607 -0.55957 -0.55190 -0.54591 -0.53431 -0.51233 -0.50319 -0.45920 -0.44229 -0.43806 -0.43015 -0.41739 -0.40864 -0.40574 -0.40255 -0.38986 -0.38225 -0.37765 -0.37198 -0.35235 -0.34802 -0.34405 -0.33824 -0.32996 -0.01525 0.00042 0.02320 0.02772 0.04063 0.06325 0.07128 0.08603 0.10979 0.11462 0.11995 0.12440 0.12907 0.13559 0.14220 0.14701 0.15951 0.16624 0.16741 0.17773 0.17952 0.18664 0.19196 0.19945 0.20293 0.21557 0.22162 0.22470 0.23964 0.24395 0.24899 0.26136 0.26517 0.27340 0.27594 0.28108 0.28555 0.28963 0.29584 0.30595 0.30760 0.32001 0.33406 0.34036 0.34990 0.35748 0.36769 0.37394 0.37860 0.39837 0.41761 0.44513 0.46334 0.47088 0.48212 0.48953 0.49546 0.50705 0.51320 0.52199 0.53746 0.55053 0.55608 0.56548 0.57504 0.58490 0.60271 0.61924 0.63100 0.65354 0.67402 0.75547 0.91264 0.92144 0.93332 0.93934 0.95322 0.95735 0.97318 0.99128 0.99329 1.00364 1.01618 1.02455 1.03727 1.05135 1.05736 1.06627 1.08138 1.08227 1.09614 1.15242 1.22737 1.23613 1.25193 1.26197 1.27474 1.28493 1.29528 1.30560 1.31752 1.32786 1.33908 1.35202 1.36432 1.36718 1.38163 1.39471 1.40667 1.41196 1.42277 1.42764 1.43945 1.45525 1.46571 1.47060 1.49002 1.50745 1.51870 1.52934 1.56491 1.57734 1.59100 1.60831 1.62881 1.65682 1.70513 1.72148 1.73930 1.75230 1.79334 1.80120 1.86971 1.95441 1.96205 1.99721 2.00650 2.01046 2.01689 2.03336 2.04417 2.10138 2.19650 2.24191 2.25098 2.27431 2.28951 2.30527 2.31203 2.34419 2.38359 2.40026 2.46120 2.47914 2.52188 2.56268 2.59919 2.65283 2.67863 2.68647 2.71282 2.74130 2.79221 2.84141 3.07474 3.09348 3.09840 3.10169 3.10827 3.13810 3.15070 3.16574 3.17999 3.21602 3.22123 3.24620 3.28118 3.28382 3.29360 3.29709 3.33469 3.43780 3.62909 3.65666 3.66772 3.69823 3.73175 3.76141 3.77571 3.79373 3.79921 3.82197 3.82989 3.84087 3.86350 3.86869 3.87636 3.88215 3.89149 3.90047 3.91064 3.95846 3.97692 4.08108 4.24516 4.26597 4.38161 4.63978 4.65755 4.94883 4.95471 4.96820 4.97572 5.00913 5.04715 5.30916 5.35527 5.36552 5.38131 5.40951 5.51331 5.59926 5.61199 5.63928 5.64624 5.65969 5.77370 6.29055 6.33235 6.36242 6.38574 6.43864 6.44299 6.52643 6.59251 6.67392 14.53663 49.84673 49.85649 49.88065 49.89532 49.90973 49.93759 66.82358 66.83547 66.84959 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 B F F F O H H H H H O H O H H H O H O H O H 0.861702 -0.355704 -0.374508 -0.375960 -0.846919 0.559934 0.526954 0.307833 0.285136 0.295424 -0.657339 0.398030 -0.703742 0.444527 0.269883 0.275146 -0.720718 0.432796 -0.604359 0.280488 -0.562770 0.264168 -0.00000 -0.3365 2.5745 0.4978 2.6436 -46.8794 -63.4776 -57.4616 4.5458 1.1822 2.7448 9.0602 -7.5381 -1.5221 4.5458 1.1822 2.7448 -54.1403 -11.5157 5.0161 9.0576 10.1397 -6.6008 12.6661 24.0559 -3.4749 -1.8662 -1549.7923 -709.7792 -253.4297 108.6535 150.4145 29.2918 12.4900 -12.8160 7.7373 -439.3796 -329.6718 -131.7713 62.3407 -39.7687 20.3450 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-056 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF104 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5496635 RMSD=1.813e-09 PG=C01 [X(B1F3H12O6)] 0 -0.0997078034 0.778227813 0.5325550204 0 -0.635032357 0.3435105707 1.7308760528 0 -0.0950467278 2.1723326654 0.4114597497 0 1.2074524181 0.276737428 0.3533107019 0 -0.9789183675 0.2363217732 -0.5829949728 0 -1.2334884336 -0.7491986441 -0.5028754386 0 -0.645231107 0.4544480421 -1.5126241558 0 0.4718467835 3.171381645 -1.0208450544 0 0.6483018002 -4.3364020958 0.7835460633 0 1.6218544831 -1.0159098558 1.6665289536 0 -0.08131225 0.9720197796 -2.8931433962 0 0.1971232457 1.9041058559 -2.7300261298 0 -1.6131008249 -2.2261765052 -0.4324986404 0 -0.9803111438 -2.7922024892 0.0829706008 0 0.6911865048 0.5130067564 -3.237827254 0 -2.4894625663 -2.4041876316 -0.0773758164 0 0.0813685725 -3.6138109062 1.066105874 0 0.6428757679 -2.984284245 1.5809770426 0 0.6326961431 3.3908184543 -1.9547546013 0 0.19903258 4.2338277808 -2.1160793129 0 1.4418412596 -1.6747075074 2.3571909458 0 0.8012519223 -1.2243170226 2.9209429883 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0997,.7782,.5326;-.635,.3435,1.7309;-.095,2.1723,.4115;1.2075,.2767,.3533;-.9789,.2363,-.583;-1.2335,-.7492,-.5029;-.6452,.4544,-1.5126;.4718,3.1714,-1.0208;.6483,-4.3364,.7835;1.6219,-1.0159,1.6665;-.0813,.972,-2.8931;.1971,1.9041,-2.73;-1.6131,-2.2262,-.4325;-.9803,-2.7922,.083;.6912,.513,-3.2378;-2.4895,-2.4042,-.0774;.0814,-3.6138,1.0661;.6429,-2.9843,1.581;.6327,3.3908,-1.9548;.199,4.2338,-2.1161;1.4418,-1.6747,2.3572;.8013,-1.2243,2.9209; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF104 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 665.8016023706 22 22 22 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) -0.0203989804 0.000000 1.382579 0.000000 1.399362 2.318843 0.000000 1.411485 2.301498 2.300688 0.000000 1.520239 2.341740 2.349108 2.378764 0.000000 2.165781 2.557696 3.266099 2.782767 1.021017 0.000000 2.141305 3.245413 2.637410 2.635475 1.011502 1.677619 0.000000 2.909796 4.098049 1.836019 3.287611 3.303182 4.306670 2.978496 0.000000 5.175128 4.944286 6.561604 4.666777 5.042329 4.250182 5.467894 7.723586 0.000000 2.732875 2.635470 3.832472 1.888705 3.659571 3.595891 4.172367 5.106653 3.571153 0.000000 3.431225 4.699275 3.515870 3.561432 2.585292 3.162828 1.578518 2.940864 6.498440 5.257685 0.000000 3.464123 4.798707 3.166424 3.629884 2.962148 3.747916 2.071988 2.145405 7.175841 5.466813 0.986366 0.000000 3.499733 3.498585 4.729021 3.851960 2.547299 1.526605 3.047817 5.816080 3.323516 4.041732 4.316203 5.061104 0.000000 3.704802 3.559144 5.053534 3.778596 3.100882 2.140369 3.633035 6.236306 2.351114 3.526207 4.882092 5.599519 0.993235 0.000000 3.861559 5.145444 4.085195 3.635743 3.148641 3.574563 2.183064 3.468440 6.300004 5.220770 0.962421 1.561127 4.547827 4.974536 0.000000 4.026253 3.776047 5.188133 4.586941 3.083778 2.120733 3.692279 6.383295 3.784205 4.676692 5.012635 5.728498 0.962190 1.566462 5.349299 0.000000 4.428032 4.076217 5.825731 4.112482 4.320563 3.520874 4.871194 7.109619 0.960933 3.079398 6.060690 6.698613 2.653784 1.663959 5.993859 3.062664 0.000000 3.975816 3.567876 5.338820 3.529897 4.205389 3.585916 4.801507 6.685129 1.569761 2.200049 6.016190 6.532978 3.117410 2.217128 5.954347 3.591405 0.988274 0.000000 3.680863 4.947433 2.759219 3.918547 3.798668 4.767635 3.232777 0.972734 8.198077 5.788902 2.690905 1.732364 6.237908 6.707001 3.151428 6.845036 7.648163 7.289954 0.000000 4.364136 5.534374 3.274859 4.772144 4.440492 5.430018 3.919267 1.550083 9.058615 6.625126 3.364790 2.409261 6.917364 7.455989 3.917275 7.446312 8.469096 8.121968 0.961642 0.000000 3.423823 2.962917 4.576856 2.806886 4.261080 4.024169 4.885145 5.986368 3.192285 0.971305 6.073810 6.343265 4.173626 3.505381 6.054239 4.681283 2.697760 1.719257 6.701279 7.514354 0.000000 3.244428 2.436648 4.317185 3.001816 4.192857 4.011040 4.956519 5.913406 3.778483 1.513399 6.277453 6.487330 4.251869 3.699503 6.400067 4.605520 3.109394 2.217674 6.715677 7.451551 0.964895 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4033,-.7119,-.4523;.5885,-1.2257,-1.2671;-1.6669,-1.2459,-.7286;-.0876,-.9064,.9096;-.4828,.7829,-.7178;.4127,1.2725,-.7474;-1.1479,1.2701,-.1317;-3.2643,-.8161,.0679;4.1194,1.0709,1.3222;1.6832,-1.5317,1.1106;-2.3038,1.8771,.7554;-3.0307,1.2107,.7312;1.7295,2.0444,-.7722;2.4658,1.6237,-.255;-2.0978,2.0223,1.6842;2.0802,2.222,-1.6504;3.6505,.7676,.5401;3.3569,-.1597,.7151;-3.9292,-.2521,.4991;-4.7292,-.3188,-.0304;2.6044,-1.6994,.8521;2.5139,-2.0689,-.0347; 1.2345252 0.5163209 0.4370252 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= 498 RedAO= T EigKep= 4.40D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554513397451 -783.591656803577 -0.037143406126 -783.591847374437 -0.000190570860 -783.592103988676 -0.000256614239 -783.592119382108 -0.000015393432 -783.592120483539 -0.000001101431 -783.592120549925 -0.000000066386 -783.592120561906 -0.000000011981 -783.592120561943 -0.000000000037 -783.592120562054 -0.000000000111 -783.592120562 10 7.810577531367e+02 -3.191379596558e+03 9.609485194688e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1356.800S Fri Sep 30 02:49:07 2022 -24.65163 -24.64789 -24.64405 -19.17450 -19.15243 -19.14952 -19.14905 -19.13685 -19.13528 -6.86199 -1.20528 -1.16406 -1.15921 -1.07495 -1.04562 -1.03941 -1.03062 -1.02783 -1.01493 -0.60163 -0.59520 -0.56963 -0.56376 -0.55703 -0.54936 -0.54255 -0.53019 -0.50811 -0.49904 -0.45772 -0.44146 -0.43588 -0.42810 -0.41529 -0.40761 -0.40411 -0.40091 -0.38807 -0.38109 -0.37561 -0.37055 -0.35187 -0.34755 -0.34366 -0.33749 -0.32913 -0.01517 0.00031 0.02276 0.02716 0.03991 0.06208 0.07043 0.08446 0.10673 0.11256 0.11865 0.12285 0.12830 0.13258 0.14129 0.14574 0.15576 0.16429 0.16611 0.17582 0.17731 0.18410 0.18772 0.19749 0.19898 0.20962 0.21636 0.21921 0.23012 0.23869 0.24023 0.24723 0.25653 0.26650 0.26920 0.27327 0.27706 0.28161 0.28373 0.29563 0.30187 0.30743 0.32387 0.32569 0.33490 0.34670 0.35833 0.36564 0.36960 0.39362 0.39719 0.40610 0.41487 0.42791 0.44949 0.45356 0.46149 0.47175 0.47358 0.48105 0.50008 0.50480 0.51842 0.52917 0.53240 0.53963 0.55071 0.56161 0.57313 0.58114 0.59625 0.61576 0.62459 0.63979 0.64308 0.65006 0.66244 0.66786 0.67552 0.69108 0.70344 0.71109 0.72578 0.74507 0.76289 0.77684 0.78260 0.79441 0.80614 0.81953 0.82898 0.84406 0.85109 0.85606 0.86434 0.88039 0.88384 0.88744 0.92220 0.93154 0.93306 0.94283 0.94835 0.95821 0.96836 1.00557 1.01189 1.01633 1.02021 1.02700 1.03284 1.04808 1.05316 1.05654 1.06946 1.08356 1.09693 1.10213 1.10554 1.11629 1.12606 1.13956 1.14727 1.15658 1.15946 1.16721 1.17751 1.18248 1.18902 1.20721 1.21975 1.23036 1.24800 1.26207 1.26824 1.27786 1.29249 1.30336 1.31201 1.31602 1.32582 1.34426 1.35167 1.36858 1.37302 1.38307 1.39484 1.39738 1.40128 1.41465 1.43029 1.44274 1.44762 1.45696 1.48086 1.49164 1.50924 1.50955 1.52319 1.53347 1.54703 1.55951 1.56773 1.58326 1.58674 1.60435 1.61468 1.63461 1.65037 1.65421 1.67887 1.68911 1.70282 1.73447 1.73813 1.74358 1.75211 1.77039 1.80181 1.82304 1.83799 1.88182 1.90614 1.93933 1.98564 2.00671 2.02457 2.07270 2.13294 2.15642 2.18677 2.19846 2.20671 2.23108 2.23741 2.26509 2.33201 2.34917 2.37483 2.50678 2.57018 2.59250 2.62860 2.65752 2.68019 2.72021 2.73347 2.74788 2.75703 2.77725 2.79216 2.81131 2.81750 2.82917 2.85914 2.90135 2.97710 3.03806 3.08510 3.11343 3.12435 3.14551 3.16669 3.17868 3.20910 3.22467 3.24424 3.26393 3.30412 3.31003 3.31649 3.32469 3.34981 3.37150 3.38527 3.39148 3.40423 3.40988 3.41225 3.43183 3.45775 3.46558 3.47374 3.47867 3.50630 3.54137 3.56789 3.59602 3.63238 3.66754 3.72926 3.73850 3.75686 3.79282 3.80736 3.82572 3.96951 3.98767 3.99214 4.00633 4.04703 4.05408 4.08700 4.13259 4.15107 4.16370 4.18934 4.20210 4.25386 4.28679 4.29210 4.30380 4.31750 4.33524 4.40245 4.61003 4.61393 4.61731 4.62857 4.63724 4.64975 4.66023 4.68108 4.70583 4.70802 4.71988 4.74426 4.75889 4.77465 4.77724 4.80760 4.81363 4.84007 4.84276 4.84965 4.89023 4.90996 4.93261 4.95302 4.98102 4.98904 5.00062 5.05305 5.06420 5.07343 5.08401 5.08626 5.09582 5.11765 5.14526 5.14670 5.16156 5.17812 5.18453 5.19329 5.22312 5.22865 5.24029 5.25295 5.27323 5.27909 5.28499 5.29574 5.36739 5.37525 5.38331 5.41136 5.41719 5.42901 5.44801 5.45565 5.46221 5.49604 5.50513 5.51793 5.53159 5.56966 5.57099 5.58508 5.58979 5.59478 5.61566 5.66305 5.67847 5.69804 5.72549 5.73024 5.75045 5.77415 5.79297 5.80013 5.83231 5.88193 5.93249 6.08897 6.40719 6.46896 6.47838 6.51703 6.53880 6.60512 6.64659 6.65031 6.65109 6.65562 6.69508 6.72247 6.74522 6.76179 6.77318 6.78462 6.87109 6.90534 6.92475 6.93652 6.94464 6.94836 6.95824 6.98514 7.00604 7.01328 7.02404 7.03296 7.05686 7.07485 7.09042 7.14326 7.18857 7.24063 7.33986 7.36495 7.43981 7.44619 7.47801 7.64644 8.02707 8.04771 14.34218 14.35504 14.37133 14.37956 14.38320 14.38631 14.39857 14.40165 14.41089 14.41680 14.42973 14.43616 14.44332 14.44769 14.45187 14.45715 14.47653 14.58774 14.64644 14.65040 14.65659 14.65970 14.66313 14.79192 14.94348 15.02850 15.03186 15.04883 15.05844 15.09360 16.01325 19.33135 19.34800 19.36356 19.37146 19.38051 19.38891 19.40305 19.43561 19.45581 19.47281 19.49068 19.56557 19.59323 19.61671 19.63682 49.97903 49.99327 50.00630 50.01647 50.02693 50.08951 66.98831 67.06904 67.08148 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 B F F F O H H H H H O H O H H H O H O H O H 1.149619 -0.353608 -0.429732 -0.417824 -1.137811 0.652249 0.595350 0.369169 0.236610 0.297649 -0.672936 0.437036 -0.726541 0.488635 0.228872 0.234773 -0.710199 0.464114 -0.622670 0.237795 -0.574070 0.253521 -0.00000 -0.3340 2.6360 0.5121 2.7060 -46.4869 -62.6980 -57.0934 4.2161 0.9756 2.5502 8.9392 -7.2719 -1.6673 4.2161 0.9756 2.5502 -52.1450 -10.1761 4.9374 8.9970 10.1572 -5.5132 12.1728 23.0973 -3.3733 -1.9632 -1542.0681 -703.3436 -252.5542 103.4657 142.7070 26.5222 12.1141 -12.8763 7.1561 -435.8943 -327.7769 -131.2542 58.9137 -37.7413 19.7647 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-056 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF104 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5921206 RMSD=2.212e-09 Dipole=-0.260125,-0.3999308,-0.9517255 Quadrupole=-3.4438771,6.9007797,-3.4569026,-0.6233566,-2.8222657,-2.710218 PG=C01 [X(B1F3H12O6)] 0 -0.0997078034 0.778227813 0.5325550204 0 -0.635032357 0.3435105707 1.7308760528 0 -0.0950467278 2.1723326654 0.4114597497 0 1.2074524181 0.276737428 0.3533107019 0 -0.9789183675 0.2363217732 -0.5829949728 0 -1.2334884336 -0.7491986441 -0.5028754386 0 -0.645231107 0.4544480421 -1.5126241558 0 0.4718467835 3.171381645 -1.0208450544 0 0.6483018002 -4.3364020958 0.7835460633 0 1.6218544831 -1.0159098558 1.6665289536 0 -0.08131225 0.9720197796 -2.8931433962 0 0.1971232457 1.9041058559 -2.7300261298 0 -1.6131008249 -2.2261765052 -0.4324986404 0 -0.9803111438 -2.7922024892 0.0829706008 0 0.6911865048 0.5130067564 -3.237827254 0 -2.4894625663 -2.4041876316 -0.0773758164 0 0.0813685725 -3.6138109062 1.066105874 0 0.6428757679 -2.984284245 1.5809770426 0 0.6326961431 3.3908184543 -1.9547546013 0 0.19903258 4.2338277808 -2.1160793129 0 1.4418412596 -1.6747075074 2.3571909458 0 0.8012519223 -1.2243170226 2.9209429883