Gaussian 16 GINC-GM-HPC2-COMP008 JC1351B@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 10-May-2022 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 27 27 56 56 345 (6D, 7F) 6-31+G(d,p) 75 75 C1[X(C11H12F2O2)] C1[X(C11H12F2O2)] RPBE1PBE 6-31+G(d,p) FOpt #p opt freq 6-31+g(d,p) scrf=(smd,solvent=acetonitrile) empiricaldispersion=gd3 pbe1pbe 202.11330640000006 0 1 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; /opt/software/greenwich/gaussian/g16/g16/g16 Output=dsty-ccbc.log nprocshared=4 mem=12GB #p opt freq 6-31+g(d,p) scrf=(smd,solvent=acetonitrile) empiricaldispe 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=1,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=2,74=-13,124=31/1,2,3 4//1 5/5=2,38=5,53=2/2 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=1,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=2,74=-13,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 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 Title Card Required 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 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 1 12 1 19 19 16 12 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 18.9984032 18.9984032 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 1 0 1 1 1 0 0 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/greenwich/gaussian/g16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 17 17 17 21 22 22 24 24 24 2 6 7 3 8 4 12 5 9 6 10 11 13 14 21 15 16 17 18 19 20 22 23 24 25 26 27 1.4014 1.4014 1.07 1.4014 1.07 1.4014 1.54 1.4014 1.07 1.4014 1.07 1.07 1.07 1.54 1.43 1.07 1.07 1.54 1.07 1.35 1.35 1.43 1.2584 1.54 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 12 12 15 15 16 14 14 14 18 18 19 12 21 21 23 22 22 22 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 21 22 22 22 24 24 24 24 24 24 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 21 14 21 21 15 16 17 16 17 17 18 19 20 19 20 20 22 23 24 24 25 26 27 26 27 27 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 116.6272 109.4712 105.7841 105.7841 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 120.0 120.0 120.0 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 3 3 13 13 13 21 21 21 3 13 14 12 12 12 15 15 15 16 16 16 12 12 21 21 21 23 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 21 21 22 22 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 21 21 21 17 17 17 17 17 17 17 17 17 22 22 24 24 24 24 24 24 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 21 13 14 21 6 10 6 10 1 11 1 11 15 16 17 15 16 17 15 16 17 22 22 22 18 19 20 18 19 20 18 19 20 23 24 25 26 27 25 26 27 -0.0001 179.9999 -179.9999 0.0001 0.0002 -179.9998 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 179.9999 -180.0 -0.0001 30.0 -90.0 150.0 -150.0 90.0 -30.0 0.0 179.9999 -179.9998 0.0001 -0.0002 179.9998 179.9999 -0.0001 -60.0 60.0 180.0 180.0 -60.0 60.0 60.0 180.0 -60.0 180.0 -60.0 60.0 180.0 -60.0 60.0 58.0478 178.0478 -61.9522 -58.0478 61.9522 -178.0478 18.4751 -161.5249 150.0 -90.0 30.0 -30.0 90.0 -150.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 345 A 345 A 564 345 1057.9274399521 27 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 345 RedAO= T EigKep= 1.53D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Berny optimization. local minimum Step number 45 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00110 0.00174 0.00424 0.00542 0.01596 0.01997 0.02068 0.02074 0.02086 0.02103 0.02127 0.02205 0.02243 0.02358 0.03462 0.04581 0.04852 0.05017 0.05192 0.05923 0.06714 0.06788 0.08082 0.08589 0.09370 0.12128 0.14650 0.15177 0.15583 0.15874 0.15952 0.15999 0.16024 0.16116 0.16360 0.16887 0.19619 0.20275 0.21274 0.22007 0.22244 0.23580 0.24280 0.24894 0.26034 0.26698 0.27760 0.28555 0.29719 0.30006 0.33029 0.37007 0.37089 0.37162 0.37217 0.37230 0.37232 0.37234 0.37244 0.37261 0.37357 0.37504 0.37765 0.39961 0.40924 0.41288 0.41629 0.42823 0.44977 0.45433 0.46000 0.46387 0.54128 0.86819 -6.72710663e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.63481 2.63701 2.05403 2.64016 2.05613 2.64101 2.85682 2.63548 2.05401 2.63676 2.05409 2.05385 2.06712 2.87932 2.72050 2.06978 2.06921 2.84512 2.06590 2.60713 2.59883 2.53876 2.29576 2.82524 2.05998 2.07027 2.06635 2.09576 2.09046 2.09693 2.10148 2.09500 2.08669 2.08332 2.08827 2.11097 2.09882 2.09027 2.09407 2.09799 2.08927 2.09592 2.08899 2.09714 2.09704 1.90604 1.94060 1.93132 1.92309 1.89735 1.86478 1.92667 1.89237 2.01503 1.87175 1.89313 1.85877 1.97500 1.92754 1.95728 1.87736 1.87696 1.84308 2.04775 2.15350 1.93886 2.19078 1.91790 1.90171 1.92912 1.90904 1.92623 1.87919 0.00441 -3.13047 3.13640 0.00152 -0.00147 3.13527 -3.13342 0.00331 -0.00229 3.10174 3.13262 -0.04653 -0.00276 -3.13544 -3.10629 0.04422 0.47974 -1.64605 2.56765 -2.70002 1.45737 -0.61211 0.00570 -3.13621 3.13836 -0.00355 -0.00357 -3.14030 3.13835 0.00161 -1.19948 0.84611 2.92911 2.96787 -1.26973 0.81327 0.90960 2.95519 -1.24499 -1.41733 0.67581 2.75088 -3.04098 -0.93533 1.11516 1.07004 -3.10750 -1.05700 -0.93958 1.16607 -3.06662 -0.03075 3.10200 2.97434 -1.21745 0.84419 -0.17633 1.91506 -2.30648 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00007 0.00006 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00003 0.00000 0.00002 0.00004 0.00007 -0.00010 -0.00011 -0.00010 -0.00015 -0.00015 -0.00015 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00006 -0.00004 -0.00006 -0.00006 -0.00004 -0.00006 -0.00005 -0.00004 -0.00006 0.00003 0.00002 0.00001 -0.00004 0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00006 -0.00001 -0.00000 0.00007 0.00006 0.00009 0.00008 0.00011 0.00008 0.00008 0.00010 0.00001 -0.00001 -0.00000 -0.00001 -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 -0.00001 -0.00001 0.00008 -0.00007 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00002 0.00004 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00007 -0.00001 0.00004 -0.00001 -0.00002 -0.00006 -0.00007 -0.00005 -0.00005 -0.00005 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00003 -0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00009 -0.00010 -0.00002 -0.00008 -0.00009 0.00000 -0.00006 -0.00007 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00015 -0.00016 -0.00015 -0.00015 -0.00015 -0.00015 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 0.00001 0.00002 0.00002 -0.00007 -0.00007 -0.00008 -0.00006 -0.00007 -0.00008 -0.00005 -0.00006 -0.00007 0.00003 0.00005 0.00008 0.00007 0.00010 0.00010 0.00009 0.00012 2.63482 2.63700 2.05403 2.64015 2.05613 2.64102 2.85682 2.63547 2.05401 2.63677 2.05409 2.05385 2.06713 2.87932 2.72050 2.06978 2.06921 2.84511 2.06589 2.60714 2.59882 2.53876 2.29576 2.82524 2.05998 2.07026 2.06635 2.09576 2.09045 2.09694 2.10148 2.09500 2.08669 2.08332 2.08829 2.11095 2.09882 2.09026 2.09407 2.09799 2.08928 2.09592 2.08899 2.09715 2.09703 1.90605 1.94059 1.93132 1.92310 1.89735 1.86478 1.92666 1.89238 2.01504 1.87174 1.89313 1.85877 1.97500 1.92753 1.95728 1.87736 1.87697 1.84307 2.04776 2.15350 1.93887 2.19078 1.91790 1.90172 1.92911 1.90903 1.92622 1.87922 0.00440 -3.13046 3.13640 0.00153 -0.00147 3.13527 -3.13343 0.00331 -0.00228 3.10176 3.13262 -0.04653 -0.00277 -3.13544 -3.10630 0.04421 0.47959 -1.64621 2.56750 -2.70017 1.45722 -0.61225 0.00570 -3.13621 3.13835 -0.00356 -0.00357 -3.14030 3.13835 0.00161 -1.19953 0.84606 2.92906 2.96781 -1.26979 0.81321 0.90954 2.95513 -1.24505 -1.41731 0.67583 2.75090 -3.04105 -0.93541 1.11508 1.06997 -3.10757 -1.05708 -0.93964 1.16601 -3.06669 -0.03072 3.10205 2.97441 -1.21738 0.84429 -0.17623 1.91516 -2.30636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000378 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.013643e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 17 17 17 21 22 22 24 24 24 2 6 7 3 8 4 12 5 9 6 10 11 13 14 21 15 16 17 18 19 20 22 23 24 25 26 27 1.3943 1.3954 1.0869 1.3971 1.0881 1.3976 1.5118 1.3946 1.0869 1.3953 1.087 1.0868 1.0939 1.5237 1.4396 1.0953 1.095 1.5056 1.0932 1.3796 1.3752 1.3435 1.2149 1.4951 1.0901 1.0955 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 12 12 15 15 16 14 14 14 18 18 19 12 21 21 23 22 22 22 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 21 22 22 22 24 24 24 24 24 24 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 21 14 21 21 15 16 17 16 17 17 18 19 20 19 20 20 22 23 24 24 25 26 27 26 27 27 120.0781 119.7744 120.1453 120.4058 120.0348 119.5583 119.3653 119.6493 120.9497 120.2533 119.7636 119.9812 120.2061 119.7063 120.0876 119.6905 120.1573 120.1516 109.2082 111.1883 110.6566 110.1851 108.7101 106.844 110.3899 108.4249 115.4529 107.2431 108.4682 106.4999 113.1591 110.44 112.1436 107.5651 107.5418 105.6004 117.3276 123.3864 111.0887 125.5227 109.8873 108.9602 110.5306 109.38 110.3651 107.6699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 3 3 13 13 13 21 21 21 3 13 14 12 12 12 15 15 15 16 16 16 12 12 21 21 21 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 21 21 22 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 21 21 21 17 17 17 17 17 17 17 17 17 22 22 24 24 24 24 24 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 21 13 14 21 6 10 6 10 1 11 1 11 15 16 17 15 16 17 15 16 17 22 22 22 18 19 20 18 19 20 18 19 20 23 24 25 26 27 25 26 0.2526 -179.3626 179.7025 0.0873 -0.084 179.6375 -179.5319 0.1897 -0.131 177.7169 179.486 -2.6661 -0.158 -179.6473 -177.9772 2.5335 27.4872 -94.3118 147.1158 -154.6998 83.5012 -35.0712 0.3267 -179.6917 179.8149 -0.2035 -0.2045 -179.9261 179.8139 0.0924 -68.7252 48.4785 167.8257 170.0462 -72.7501 46.5972 52.1162 169.3199 -71.3329 -81.2067 38.7209 157.6137 -174.2356 -53.5907 63.8942 61.3085 -178.0466 -60.5617 -53.8341 66.8108 -175.7043 -1.7616 177.7314 170.4171 -69.755 48.3683 -10.103 109.7249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0156164549 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.401400 0.000000 2.427296 1.401400 0.000000 2.802800 2.427296 1.401400 0.000000 2.427296 2.802800 2.427296 1.401400 0.000000 1.401400 2.427296 2.802800 2.427296 1.401400 0.000000 1.070000 2.146700 3.396345 3.872800 3.396345 2.146700 0.000000 2.146700 1.070000 2.146700 3.396345 3.872800 3.396345 2.471400 0.000000 3.872800 3.396345 2.146700 1.070000 2.146700 3.396345 4.942800 4.280590 0.000000 3.396345 3.872800 3.396345 2.146700 1.070000 2.146700 4.280590 4.942800 2.471400 0.000000 2.146700 3.396345 3.872800 3.396345 2.146700 1.070000 2.471400 4.280590 4.280590 2.471400 0.000000 3.838989 2.548270 1.540000 2.548270 3.838989 4.342800 4.693509 2.736837 2.736837 4.693509 5.412800 0.000000 4.044769 2.667646 2.148263 3.370097 4.538874 4.806525 4.734327 2.472279 3.686686 5.467480 5.856999 1.070000 0.000000 4.566033 3.341516 2.514809 3.341516 4.566033 5.068541 5.356222 3.407794 3.407793 5.356222 6.101404 1.540000 2.148263 0.000000 4.755488 3.732480 2.732978 3.112907 4.286426 4.983541 5.629620 4.047160 2.983288 4.920684 5.967363 2.148263 3.024610 1.070000 0.000000 4.286426 3.112906 2.732978 3.732480 4.755488 4.983541 4.920685 2.983290 4.047159 5.629620 5.967363 2.148263 2.468846 1.070000 1.747303 0.000000 6.039567 4.744550 3.940551 4.744550 6.039567 6.592357 6.778775 4.617696 4.617696 6.778775 7.633224 2.620882 2.866358 1.540000 2.100702 2.100702 0.000000 6.606977 5.389514 4.663071 5.389514 6.606976 7.138260 7.305597 5.255001 5.255000 7.305597 8.139416 3.518862 3.823762 2.148263 2.400957 2.400957 1.070000 0.000000 6.301438 4.926345 4.384608 5.442421 6.712615 7.078367 6.906757 4.525023 5.469238 7.559102 8.126216 2.991069 2.722495 2.362224 3.240825 2.578943 1.350000 1.982524 0.000000 6.712615 5.442421 4.384608 4.926345 6.301438 7.078367 7.559102 5.469239 4.525023 6.906757 8.126216 2.991069 3.356185 2.362224 2.578943 3.240825 1.350000 1.982524 2.204541 0.000000 4.805097 3.675432 2.425826 2.800112 4.173821 5.004493 5.749267 4.019857 2.482600 4.801888 6.041814 1.430000 2.051796 2.425826 2.666083 3.344887 3.030512 3.986125 3.543796 2.722222 0.000000 6.075650 4.829634 3.700973 4.202046 5.589755 6.393241 6.957639 4.944261 3.801286 6.197806 7.442600 2.335180 2.568651 2.797261 3.173027 3.761431 2.598835 3.578606 2.936789 1.864599 1.430000 0.000000 6.332502 4.974826 4.102550 4.925913 6.294148 6.894511 7.091546 4.818402 4.728950 7.031074 7.962382 2.578536 2.387204 2.782480 3.475720 3.525513 2.159881 3.158344 1.941835 1.825072 2.329803 1.258400 0.000000 7.376519 6.218256 4.978705 5.162810 6.511600 7.502009 8.315889 6.433120 4.494599 6.926067 8.511563 3.764541 4.096578 4.065292 4.159898 5.094284 3.633866 4.411701 4.103696 2.435277 2.572683 1.540000 2.427572 0.000000 8.137203 6.917175 5.719927 5.996213 7.370301 8.333732 9.050407 7.037022 5.342899 7.806200 9.360471 4.384315 4.652622 4.371244 4.480115 5.350933 3.567848 4.180210 3.990703 2.263708 3.396477 2.148263 2.584792 1.070000 0.000000 7.780288 6.654828 5.469205 5.637715 6.930367 7.899653 8.697819 6.855772 4.995244 7.321400 8.885534 4.329804 4.510810 4.895765 5.075100 5.895501 4.528227 5.373754 4.792392 3.407567 3.061399 2.148263 2.930080 1.070000 1.747303 0.000000 7.330305 6.293476 4.951852 4.853801 6.138805 7.264429 8.330458 6.669770 4.022938 6.410517 8.228061 3.960578 4.528791 4.199067 4.024516 5.267761 3.993154 4.663210 4.734866 2.800587 2.684824 2.148263 3.238764 1.070000 1.747303 1.747303 0.000000 C11H12F2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3774930 0.3501507 0.3092594 -24.80389 -24.78824 -19.27591 -19.18717 -10.38724 -10.37448 -10.30142 -10.25750 -10.24375 -10.24313 -10.24283 -10.24170 -10.24131 -10.23792 -10.23016 -1.31539 -1.24214 -1.11197 -1.02639 -0.88624 -0.82720 -0.77969 -0.77195 -0.76542 -0.71596 -0.66176 -0.63175 -0.61159 -0.59354 -0.58739 -0.56919 -0.54616 -0.53585 -0.51967 -0.48479 -0.47640 -0.47346 -0.45989 -0.45442 -0.43904 -0.43581 -0.43268 -0.41673 -0.41202 -0.41172 -0.39215 -0.38313 -0.36488 -0.36383 -0.35584 -0.33784 -0.32348 -0.27227 -0.26794 -0.26443 -0.26114 -0.01265 -0.01130 0.00449 0.01854 0.03023 0.03626 0.03685 0.04859 0.05258 0.05866 0.06219 0.06959 0.07041 0.07462 0.07934 0.08735 0.09114 0.10124 0.10510 0.11166 0.11315 0.12211 0.12326 0.12870 0.13512 0.14048 0.14603 0.15577 0.15995 0.16400 0.16764 0.17318 0.17897 0.18144 0.18401 0.19249 0.19395 0.19828 0.20124 0.20852 0.20961 0.21514 0.22127 0.22724 0.23131 0.23740 0.23792 0.24110 0.24708 0.25913 0.26094 0.26500 0.26846 0.27251 0.28087 0.28212 0.28707 0.28958 0.29925 0.30659 0.30771 0.31365 0.32143 0.32672 0.33198 0.33936 0.34207 0.34652 0.34661 0.36091 0.36969 0.37713 0.38550 0.39070 0.39496 0.40245 0.40740 0.41660 0.42802 0.44589 0.45069 0.45948 0.46894 0.47440 0.48875 0.51274 0.53027 0.53571 0.56579 0.59001 0.62391 0.67778 0.69006 0.69891 0.70407 0.71863 0.72797 0.73202 0.73435 0.74445 0.75213 0.75704 0.77055 0.77315 0.77692 0.79412 0.80667 0.81941 0.83381 0.84872 0.85929 0.88004 0.88170 0.90321 0.91191 0.93009 0.94990 0.96185 0.96783 0.98471 0.99825 1.00558 1.01902 1.02882 1.03666 1.04353 1.06143 1.08446 1.09405 1.10283 1.12943 1.15036 1.16427 1.17229 1.17607 1.19564 1.20733 1.21772 1.24807 1.26068 1.27049 1.29657 1.31762 1.33320 1.34549 1.35709 1.36832 1.37751 1.39909 1.40375 1.41491 1.42377 1.43227 1.44361 1.45252 1.47629 1.50507 1.53829 1.54213 1.56340 1.60982 1.63190 1.64168 1.65535 1.67437 1.68732 1.71989 1.72409 1.72950 1.75775 1.76939 1.78068 1.78468 1.80634 1.82025 1.84261 1.84990 1.85574 1.88701 1.89342 1.92690 1.93124 1.94738 1.95851 1.96874 1.97524 1.98838 1.99539 2.01073 2.02245 2.02935 2.04313 2.04951 2.06592 2.08093 2.09059 2.10330 2.11985 2.12354 2.14382 2.15431 2.17163 2.18674 2.19328 2.22723 2.23662 2.25306 2.25777 2.29459 2.30974 2.31523 2.31933 2.36006 2.37238 2.38194 2.40904 2.41955 2.42380 2.43492 2.44432 2.46656 2.49234 2.50773 2.51679 2.54488 2.55869 2.56885 2.57748 2.59477 2.60939 2.62776 2.63987 2.64844 2.68073 2.68908 2.71095 2.72402 2.74886 2.76356 2.77458 2.79500 2.80659 2.82533 2.85233 2.87447 2.88285 2.89943 2.94276 2.96254 2.97858 3.01382 3.04160 3.04705 3.08066 3.09969 3.12118 3.18328 3.21698 3.22328 3.28276 3.33553 3.34184 3.35350 3.37261 3.39936 3.45568 3.49638 3.52992 3.53550 3.55038 3.56544 3.59606 3.65048 3.94578 4.33076 4.34029 4.39838 4.47091 4.49225 4.53622 4.56236 4.61781 4.66801 4.75204 4.86803 4.90320 4.94385 6.24648 7.12191 1-A. -1.9417 0.3198 3.5863 4.0908 -84.1470 -79.6613 -87.0435 7.8754 6.7512 -0.4743 -0.5298 3.9560 -3.4262 7.8754 6.7512 -0.4743 -4.7592 -1.9174 9.4182 19.0931 17.9749 18.9475 24.0371 -7.3519 6.2950 -25.6643 -3166.3930 -761.3374 -321.1227 43.9171 36.0734 11.4634 3.6308 22.0883 -6.3305 -647.0636 -663.7270 -162.7424 19.0980 5.6620 -13.4593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.394283 0.000000 2.422348 1.397114 0.000000 2.788165 2.412484 1.397562 0.000000 2.413088 2.785355 2.421193 1.394635 0.000000 1.395444 2.416924 2.800765 2.418670 1.395312 0.000000 1.086944 2.151890 3.404604 3.875085 3.400139 2.156881 0.000000 2.155587 1.088059 2.153044 3.397779 3.873381 3.403022 2.478646 0.000000 3.875094 3.398049 2.154717 1.086937 2.154403 3.402882 4.962007 4.295644 0.000000 3.399818 3.872320 3.403562 2.151509 1.086980 2.156180 4.300869 4.960334 2.476454 0.000000 2.156930 3.402544 3.887609 3.403844 2.156751 1.086849 2.487309 4.301494 4.300524 2.486154 0.000000 3.802060 2.515360 1.511765 2.532146 3.812509 4.311935 4.666255 2.707262 2.737909 4.681985 5.398750 0.000000 4.003308 2.623718 2.137785 3.384151 4.537160 4.786887 4.688012 2.394114 3.726620 5.487595 5.852849 1.093875 0.000000 4.567916 3.366644 2.504412 3.287035 4.510941 5.041048 5.383614 3.471066 3.334254 5.296632 6.089018 1.523670 2.160634 0.000000 4.911807 3.896199 2.828683 3.133894 4.333891 5.095413 5.823251 4.244438 2.912282 4.937193 6.096886 2.164273 3.065175 1.095278 0.000000 4.187350 3.087226 2.638652 3.528346 4.524671 4.800236 4.870337 3.083274 3.835033 5.379971 5.790012 2.138967 2.559421 1.094980 1.763415 0.000000 5.916259 4.624970 3.868326 4.718387 5.990922 6.504134 6.644473 4.467887 4.640924 6.762204 7.559859 2.561266 2.734453 1.505571 2.123941 2.098133 0.000000 6.564338 5.352028 4.667187 5.431108 6.631172 7.128116 7.251217 5.187727 5.333808 7.357763 8.143758 3.516339 3.743123 2.180946 2.509308 2.431845 1.093225 0.000000 6.015924 4.657211 4.218527 5.341525 6.560884 6.850134 6.583407 4.192181 5.457550 7.453605 7.903372 2.904120 2.520533 2.370846 3.299106 2.643312 1.379632 2.002217 0.000000 6.741985 5.440712 4.458339 5.112459 6.480577 7.190759 7.560078 5.383202 4.779361 7.141131 8.263849 3.024706 3.249357 2.391424 2.649945 3.293013 1.375240 1.998176 2.194346 0.000000 4.800080 3.658433 2.427648 2.847276 4.212906 5.025602 5.747792 3.983796 2.549162 4.859819 6.081892 1.439629 2.068673 2.380192 2.570780 3.319769 3.040495 4.031988 3.571393 2.825836 0.000000 5.180325 4.113900 3.100929 3.501818 4.705667 5.429327 6.055891 4.364705 3.283657 5.323151 6.433785 2.377642 2.522565 3.606834 3.910360 4.466196 4.096390 5.152158 4.304674 3.719480 1.343455 0.000000 4.858372 3.820663 3.189621 3.845925 4.874435 5.311856 5.584479 3.895372 3.943529 5.612091 6.278695 2.686165 2.399124 4.107242 4.636524 4.771013 4.608853 5.698027 4.481814 4.452971 2.253222 1.214862 0.000000 6.445568 5.490382 4.367209 4.410583 5.551086 6.474041 7.369465 5.833735 3.877538 5.934285 7.414787 3.689190 3.961820 4.679979 4.732466 5.655751 5.009168 5.986701 5.379894 4.268127 2.342105 1.495054 2.412818 0.000000 7.016119 6.098752 5.122177 5.231032 6.272375 7.094562 7.866639 6.362772 4.798570 6.656688 7.992361 4.493845 4.565561 5.596160 5.752053 6.535024 5.844806 6.854750 6.027851 5.084322 3.267266 2.128915 2.578098 1.090094 0.000000 6.362869 5.584920 4.391479 4.086150 5.094229 6.155613 7.343356 6.114783 3.408013 5.296156 7.022406 4.015875 4.505828 4.974810 4.825090 5.918827 5.529805 6.450152 6.078658 4.858754 2.682408 2.121256 3.046351 1.095537 1.783558 0.000000 7.130205 6.078247 4.877004 4.960042 6.201906 7.186021 8.075815 6.364718 4.309847 6.571887 8.164180 3.946997 4.256920 4.622720 4.598124 5.680020 4.682967 5.570384 5.157951 3.702239 2.548151 2.139513 3.172439 1.093463 1.792647 1.767225 0.000000 C11H12F2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8129297 0.4110207 0.3269236 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= 345 345 345 345 345 MxSgAt= 27 MxSgA2= 27. 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= 345 RedAO= T EigKep= 1.49D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 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= 345 345 345 345 345 MxSgAt= 27 MxSgA2= 27. 1 -7.63919449e-01 1.25827024e-01 1.41097535e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 6 6 6 6 1 1 1 1 1 6 1 6 1 1 6 1 9 9 8 6 8 6 1 1 1 -0.016911299 -0.003263359 -0.007560647 -0.012343320 0.012803855 0.002698893 -0.009537564 -0.013598646 -0.002194974 0.016004957 0.006802221 0.006389842 0.013938339 -0.012366613 -0.002700318 -0.003455273 -0.014268313 -0.007847487 0.011305179 0.001888456 0.004151030 0.008930497 -0.009105993 -0.001374535 -0.010707658 -0.002719697 -0.003700362 -0.009099302 0.008059455 0.001554792 0.002375309 0.010489049 0.005943370 0.004364290 0.026735723 -0.009328985 0.010107987 -0.012185695 0.006956184 -0.008410953 -0.024620454 0.003650531 -0.008789265 0.015741856 -0.005101236 0.015516228 0.006877442 -0.001853763 0.026875861 0.041123842 0.020341747 0.000357128 -0.001797081 -0.017741373 0.058161407 -0.001488173 -0.053738952 -0.041445830 0.064669961 -0.170983933 -0.021139461 -0.040329972 -0.028921683 0.037756885 -0.052448939 0.040509086 -0.077511786 -0.030224193 0.198113989 0.028035232 0.027687571 0.019220904 0.003649670 -0.008727809 -0.009797671 -0.005583245 -0.008261907 0.014101410 -0.012444015 0.012527411 -0.000785859 0.198113989 0.036397273 (Enter /opt/software/greenwich/gaussian/g16/g16/l716.exe) Closed 1 1 1 -775.782631476295 -775.782649614759 -0.000018138463 -775.782649858942 -0.000000244184 -775.782649873624 -0.000000014682 -775.782649878574 -0.000000004950 -775.782649879071 -0.000000000497 -775.782649879099 -0.000000000028 -775.782649879082 0.000000000017 -775.782649879 8 7.694036031711e+02 -3.854071358527e+03 1.290207315091e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1610612736 LenX= 1610369087 LenY= 1610249621 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 /opt/software/greenwich/gaussian/g16/g16/l716.exe) PT26603.300S 2022-05-10T22:14:09.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C C C H H H H H C H C H H C H F F O C O C H H H -0.331683 -0.230226 0.416475 0.078140 -0.318993 -0.178689 0.196288 0.191030 0.194114 0.195010 0.192809 -0.426295 0.204503 -0.559864 0.220114 0.228435 0.386067 0.197768 -0.263179 -0.201600 -0.209424 0.418710 -0.460102 -0.594706 0.220512 0.224644 0.210142 -0.00000 -24.80778 -24.80564 -19.27905 -19.22336 -10.39466 -10.37060 -10.30686 -10.25485 -10.24836 -10.24404 -10.24392 -10.24341 -10.24312 -10.24237 -10.23311 -1.28725 -1.22939 -1.14382 -1.05254 -0.89163 -0.84213 -0.78469 -0.77299 -0.77057 -0.71530 -0.65246 -0.63452 -0.62155 -0.58167 -0.56783 -0.56451 -0.54097 -0.52474 -0.50989 -0.49589 -0.48570 -0.46797 -0.46030 -0.44884 -0.44028 -0.43440 -0.43152 -0.42913 -0.41568 -0.40926 -0.39731 -0.38963 -0.38415 -0.36779 -0.36515 -0.35277 -0.34502 -0.31862 -0.29471 -0.26951 -0.26322 -0.01276 -0.01105 0.01018 0.01641 0.02982 0.03306 0.03487 0.05059 0.05230 0.05498 0.05946 0.06092 0.07286 0.07592 0.07812 0.08508 0.08948 0.09636 0.09836 0.10975 0.11305 0.11600 0.12168 0.12731 0.13577 0.13734 0.14099 0.14573 0.15307 0.15803 0.16422 0.16908 0.17268 0.18077 0.18267 0.18407 0.19219 0.19989 0.20256 0.20584 0.21236 0.21348 0.22224 0.22856 0.23088 0.23470 0.24089 0.24315 0.24627 0.25057 0.25615 0.25887 0.26332 0.26539 0.27394 0.27673 0.28309 0.28949 0.29218 0.29877 0.30064 0.30831 0.31334 0.32143 0.32571 0.33481 0.34487 0.35018 0.35594 0.36268 0.36373 0.36714 0.37784 0.38696 0.39090 0.39552 0.40040 0.40524 0.40940 0.42178 0.42559 0.43337 0.44143 0.45963 0.46948 0.50186 0.52858 0.53847 0.55678 0.59760 0.62136 0.66180 0.68442 0.69431 0.70512 0.71293 0.71843 0.72837 0.74097 0.74610 0.74868 0.75228 0.76017 0.77195 0.78077 0.78353 0.80308 0.81850 0.83316 0.84522 0.85401 0.86252 0.88619 0.89866 0.91278 0.91509 0.93632 0.94595 0.95816 0.97939 0.98906 0.99710 1.00554 1.01146 1.02893 1.04752 1.05720 1.07144 1.09238 1.11008 1.12631 1.13173 1.14341 1.15514 1.17763 1.18802 1.20550 1.22357 1.23708 1.26129 1.27378 1.29840 1.30173 1.31982 1.33991 1.35951 1.37957 1.38973 1.40396 1.41595 1.41671 1.42346 1.43339 1.44128 1.46437 1.46868 1.49514 1.52085 1.53002 1.56526 1.59968 1.61323 1.63972 1.64811 1.67287 1.67987 1.69420 1.71331 1.72129 1.72819 1.74177 1.75153 1.77676 1.80074 1.82373 1.83527 1.83770 1.85224 1.87233 1.88220 1.88598 1.89014 1.91187 1.92258 1.93355 1.93874 1.94848 1.97635 1.97786 1.99548 2.00719 2.01908 2.02530 2.03561 2.04043 2.04872 2.05343 2.05927 2.07233 2.09815 2.10723 2.11782 2.12518 2.13083 2.14833 2.16786 2.17985 2.19291 2.21837 2.26570 2.28907 2.29932 2.31604 2.31813 2.32830 2.33535 2.37478 2.38791 2.40593 2.41043 2.42082 2.43083 2.44170 2.47426 2.48917 2.51090 2.54212 2.55433 2.57073 2.57247 2.58264 2.60498 2.61100 2.62405 2.64183 2.65507 2.67463 2.68536 2.71456 2.74939 2.76608 2.77494 2.79822 2.81436 2.83915 2.85164 2.86851 2.88002 2.90642 2.91364 2.93655 2.98378 3.04808 3.06556 3.09603 3.10564 3.17475 3.20343 3.21621 3.24776 3.28624 3.30138 3.31451 3.32032 3.37815 3.39498 3.45717 3.46712 3.48114 3.51135 3.51378 3.56158 3.59933 3.93251 4.34231 4.35336 4.38464 4.42616 4.47374 4.52154 4.54114 4.55947 4.66419 4.70727 4.73145 4.82878 4.91530 5.65239 6.35962 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C C C H H H H H C H C H H C H F F O C O C H H H -0.388765 -0.226942 0.372644 0.119201 -0.359104 -0.123555 0.197932 0.192953 0.192671 0.197474 0.195488 -0.523698 0.199678 -0.348331 0.230982 0.233718 0.362529 0.198984 -0.323163 -0.310579 -0.153864 0.400191 -0.430426 -0.566716 0.212196 0.227755 0.220747 -0.00000 -5.99485968e-01 -8.07960302e-01 1.63653476e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5237 -2.0536 4.1597 4.8828 -86.1068 -77.3776 -88.8527 1.9014 3.2957 5.9401 -1.9944 6.7348 -4.7403 1.9014 3.2957 5.9401 -13.8263 1.3406 11.0181 42.9985 -2.5615 7.3964 6.7326 -15.1426 21.2635 -21.4181 -2509.3813 -1152.9769 -473.6173 -3.2909 2.6827 -36.6433 12.5669 7.0671 39.7515 -626.6146 -508.3903 -300.8783 14.3664 40.5261 -18.8726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -775.7826499 8.028E-9 2.596E-6 6.9244454,-5.0372861,-1.8871594,2.5573349,-0.6960853,1.3731049 C01 [X(C11H12F2O2)] -0.1873188 1.7302431 -0.8133879 -0.000001044 0.000005110 0.000000902 -0.000002932 -0.000001592 -0.000005942 0.000010405 -0.000002201 0.000001323 -0.000002484 0.000006735 0.000001751 -0.000002284 -0.000002119 -0.000004254 0.000006540 -0.000001294 -0.000000472 0.000002175 0.000000349 -0.000003128 0.000000819 0.000000348 -0.000001230 0.000000506 -0.000000671 0.000000171 0.000001962 0.000001336 0.000000022 0.000001641 0.000001577 -0.000002527 -0.000004033 -0.000000739 -0.000002514 -0.000000433 -0.000000792 -0.000000433 -0.000000900 -0.000004630 -0.000000952 -0.000001247 0.000000094 -0.000000109 -0.000001180 -0.000000308 -0.000002035 0.000000098 0.000002238 0.000000873 -0.000002729 -0.000001410 -0.000000590 -0.000000590 -0.000000882 0.000000099 -0.000005062 -0.000002463 0.000000733 0.000000683 -0.000001186 0.000003796 0.000000098 0.000002104 0.000000908 -0.000000985 -0.000000101 0.000000987 0.000000863 0.000001616 -0.000000654 -0.000000529 0.000000210 0.000004173 0.000000056 -0.000000001 0.000005663 0.000000584 -0.000001326 0.000003440 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GM-HPC2-COMP008 JC1351B@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 75 C1[X(C11H12F2O2)] RPBE1PBE 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 1 12 1 19 19 16 12 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 18.9984032 18.9984032 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 1 0 1 1 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 6.7500000 6.7500000 5.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/greenwich/gaussian/g16/g16/l101.exe) Structure from the checkpoint file: "/tmp/Gau-66862.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 17 17 17 21 22 22 24 24 24 2 6 7 3 8 4 12 5 9 6 10 11 13 14 21 15 16 17 18 19 20 22 23 24 25 26 27 1.3943 1.3954 1.0869 1.3971 1.0881 1.3976 1.5118 1.3946 1.0869 1.3953 1.087 1.0868 1.0939 1.5237 1.4396 1.0953 1.095 1.5056 1.0932 1.3796 1.3752 1.3435 1.2149 1.4951 1.0901 1.0955 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 12 12 15 15 16 14 14 14 18 18 19 12 21 21 23 22 22 22 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 21 22 22 22 24 24 24 24 24 24 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 21 14 21 21 15 16 17 16 17 17 18 19 20 19 20 20 22 23 24 24 25 26 27 26 27 27 120.0781 119.7744 120.1453 120.4058 120.0348 119.5583 119.3653 119.6493 120.9497 120.2533 119.7636 119.9812 120.2061 119.7063 120.0876 119.6905 120.1573 120.1516 109.2082 111.1883 110.6566 110.1851 108.7101 106.844 110.3899 108.4249 115.4529 107.2431 108.4682 106.4999 113.1591 110.44 112.1436 107.5651 107.5418 105.6004 117.3276 123.3864 111.0887 125.5227 109.8873 108.9602 110.5306 109.38 110.3651 107.6699 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 3 3 13 13 13 21 21 21 3 13 14 12 12 12 15 15 15 16 16 16 12 12 21 21 21 23 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 21 21 22 22 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 21 21 21 17 17 17 17 17 17 17 17 17 22 22 24 24 24 24 24 24 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 21 13 14 21 6 10 6 10 1 11 1 11 15 16 17 15 16 17 15 16 17 22 22 22 18 19 20 18 19 20 18 19 20 23 24 25 26 27 25 26 27 0.2526 -179.3626 179.7025 0.0873 -0.084 179.6375 -179.5319 0.1897 -0.131 177.7169 179.486 -2.6661 -0.158 -179.6473 -177.9772 2.5335 27.4872 -94.3118 147.1158 -154.6998 83.5012 -35.0712 0.3267 -179.6917 179.8149 -0.2035 -0.2045 -179.9261 179.8139 0.0924 -68.7252 48.4785 167.8257 170.0462 -72.7501 46.5972 52.1162 169.3199 -71.3329 -81.2067 38.7209 157.6137 -174.2356 -53.5907 63.8942 61.3085 -178.0466 -60.5617 -53.8341 66.8108 -175.7043 -1.7616 177.7314 170.4171 -69.755 48.3683 -10.103 109.7249 -132.1518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00105 0.00150 0.00405 0.00531 0.01645 0.01750 0.01775 0.02050 0.02136 0.02394 0.02508 0.02687 0.02894 0.02914 0.03419 0.03627 0.04783 0.04829 0.05357 0.05419 0.05841 0.06439 0.07127 0.07489 0.10353 0.10664 0.10712 0.11258 0.11782 0.12119 0.12310 0.12607 0.13533 0.13740 0.15112 0.16865 0.18360 0.18638 0.19125 0.19303 0.20139 0.20709 0.20966 0.22843 0.23801 0.25379 0.26830 0.29953 0.30377 0.31173 0.31681 0.33953 0.34664 0.34706 0.34775 0.34793 0.35191 0.35632 0.35978 0.36192 0.36475 0.36483 0.36637 0.36689 0.36813 0.37001 0.42397 0.42591 0.42799 0.47929 0.48226 0.48284 0.51915 0.86913 Angle between quadratic step and forces= 84.30 degrees. 1 2 0.00042807 0.00000022 0.00000022 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.63481 2.63701 2.05403 2.64016 2.05613 2.64101 2.85682 2.63548 2.05401 2.63676 2.05409 2.05385 2.06712 2.87932 2.72050 2.06978 2.06921 2.84512 2.06590 2.60713 2.59883 2.53876 2.29576 2.82524 2.05998 2.07027 2.06635 2.09576 2.09046 2.09693 2.10148 2.09500 2.08669 2.08332 2.08827 2.11097 2.09882 2.09027 2.09407 2.09799 2.08927 2.09592 2.08899 2.09714 2.09704 1.90604 1.94060 1.93132 1.92309 1.89735 1.86478 1.92667 1.89237 2.01503 1.87175 1.89313 1.85877 1.97500 1.92754 1.95728 1.87736 1.87696 1.84308 2.04775 2.15350 1.93886 2.19078 1.91790 1.90171 1.92912 1.90904 1.92623 1.87919 0.00441 -3.13047 3.13640 0.00152 -0.00147 3.13527 -3.13342 0.00331 -0.00229 3.10174 3.13262 -0.04653 -0.00276 -3.13544 -3.10629 0.04422 0.47974 -1.64605 2.56765 -2.70002 1.45737 -0.61211 0.00570 -3.13621 3.13836 -0.00355 -0.00357 -3.14030 3.13835 0.00161 -1.19948 0.84611 2.92911 2.96787 -1.26973 0.81327 0.90960 2.95519 -1.24499 -1.41733 0.67581 2.75088 -3.04098 -0.93533 1.11516 1.07004 -3.10750 -1.05700 -0.93958 1.16607 -3.06662 -0.03075 3.10200 2.97434 -1.21745 0.84419 -0.17633 1.91506 -2.30648 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00007 0.00008 -0.00009 0.00003 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00025 -0.00026 -0.00026 -0.00025 -0.00026 -0.00025 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00010 -0.00012 -0.00012 -0.00012 -0.00013 -0.00014 -0.00012 -0.00014 -0.00014 -0.00007 -0.00007 -0.00006 -0.00017 -0.00017 -0.00018 -0.00017 -0.00018 -0.00018 -0.00016 -0.00016 -0.00017 -0.00004 -0.00010 -0.00101 -0.00117 -0.00110 -0.00108 -0.00123 -0.00117 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00007 0.00008 -0.00009 0.00003 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00025 -0.00026 -0.00026 -0.00025 -0.00026 -0.00025 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00010 -0.00012 -0.00012 -0.00012 -0.00013 -0.00014 -0.00012 -0.00014 -0.00014 -0.00007 -0.00007 -0.00006 -0.00017 -0.00017 -0.00018 -0.00017 -0.00018 -0.00018 -0.00016 -0.00016 -0.00017 -0.00004 -0.00010 -0.00101 -0.00117 -0.00110 -0.00108 -0.00123 -0.00117 2.63483 2.63699 2.05403 2.64014 2.05613 2.64103 2.85682 2.63546 2.05401 2.63677 2.05409 2.05385 2.06713 2.87932 2.72051 2.06978 2.06921 2.84510 2.06590 2.60713 2.59884 2.53875 2.29576 2.82524 2.05999 2.07028 2.06633 2.09576 2.09045 2.09694 2.10147 2.09500 2.08669 2.08332 2.08831 2.11094 2.09882 2.09026 2.09408 2.09799 2.08928 2.09591 2.08900 2.09715 2.09703 1.90605 1.94060 1.93131 1.92310 1.89735 1.86478 1.92666 1.89238 2.01504 1.87173 1.89314 1.85876 1.97501 1.92753 1.95727 1.87736 1.87696 1.84307 2.04776 2.15351 1.93888 2.19076 1.91789 1.90164 1.92920 1.90895 1.92627 1.87925 0.00440 -3.13046 3.13640 0.00153 -0.00146 3.13528 -3.13342 0.00331 -0.00228 3.10175 3.13262 -0.04653 -0.00276 -3.13543 -3.10630 0.04422 0.47949 -1.64632 2.56740 -2.70027 1.45711 -0.61236 0.00570 -3.13621 3.13835 -0.00356 -0.00357 -3.14031 3.13835 0.00161 -1.19959 0.84599 2.92899 2.96775 -1.26986 0.81314 0.90948 2.95505 -1.24513 -1.41740 0.67574 2.75082 -3.04115 -0.93551 1.11499 1.06986 -3.10768 -1.05719 -0.93974 1.16591 -3.06679 -0.03078 3.10190 2.97332 -1.21862 0.84308 -0.17741 1.91383 -2.30765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.002824 0.000428 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.915500e-09 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 345 A 345 A 345 564 345 56 56 1018.6959355860 27 27 27 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0155539561 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.394283 0.000000 2.422348 1.397114 0.000000 2.788165 2.412484 1.397562 0.000000 2.413088 2.785355 2.421193 1.394635 0.000000 1.395444 2.416924 2.800765 2.418670 1.395312 0.000000 1.086944 2.151890 3.404604 3.875085 3.400139 2.156881 0.000000 2.155587 1.088059 2.153044 3.397779 3.873381 3.403022 2.478646 0.000000 3.875094 3.398049 2.154717 1.086937 2.154403 3.402882 4.962007 4.295644 0.000000 3.399818 3.872320 3.403562 2.151509 1.086980 2.156180 4.300869 4.960334 2.476454 0.000000 2.156930 3.402544 3.887609 3.403844 2.156751 1.086849 2.487309 4.301494 4.300524 2.486154 0.000000 3.802060 2.515360 1.511765 2.532146 3.812509 4.311935 4.666255 2.707262 2.737909 4.681985 5.398750 0.000000 4.003308 2.623718 2.137785 3.384151 4.537160 4.786887 4.688012 2.394114 3.726620 5.487595 5.852849 1.093875 0.000000 4.567916 3.366644 2.504412 3.287035 4.510941 5.041048 5.383614 3.471066 3.334254 5.296632 6.089018 1.523670 2.160634 0.000000 4.911807 3.896199 2.828683 3.133894 4.333891 5.095413 5.823251 4.244438 2.912282 4.937193 6.096886 2.164273 3.065175 1.095278 0.000000 4.187350 3.087226 2.638652 3.528346 4.524671 4.800236 4.870337 3.083274 3.835033 5.379971 5.790012 2.138967 2.559421 1.094980 1.763415 0.000000 5.916259 4.624970 3.868326 4.718387 5.990922 6.504134 6.644473 4.467887 4.640924 6.762204 7.559859 2.561266 2.734453 1.505571 2.123941 2.098133 0.000000 6.564338 5.352028 4.667187 5.431108 6.631172 7.128116 7.251217 5.187727 5.333808 7.357763 8.143758 3.516339 3.743123 2.180946 2.509308 2.431845 1.093225 0.000000 6.015924 4.657211 4.218527 5.341525 6.560884 6.850134 6.583407 4.192181 5.457550 7.453605 7.903372 2.904120 2.520533 2.370846 3.299106 2.643312 1.379632 2.002217 0.000000 6.741985 5.440712 4.458339 5.112459 6.480577 7.190759 7.560078 5.383202 4.779361 7.141131 8.263849 3.024706 3.249357 2.391424 2.649945 3.293013 1.375240 1.998176 2.194346 0.000000 4.800080 3.658433 2.427648 2.847276 4.212906 5.025602 5.747792 3.983796 2.549162 4.859819 6.081892 1.439629 2.068673 2.380192 2.570780 3.319769 3.040495 4.031988 3.571393 2.825836 0.000000 5.180325 4.113900 3.100929 3.501818 4.705667 5.429327 6.055891 4.364705 3.283657 5.323151 6.433785 2.377642 2.522565 3.606834 3.910360 4.466196 4.096390 5.152158 4.304674 3.719480 1.343455 0.000000 4.858372 3.820663 3.189621 3.845925 4.874435 5.311856 5.584479 3.895372 3.943529 5.612091 6.278695 2.686165 2.399124 4.107242 4.636524 4.771013 4.608853 5.698027 4.481814 4.452971 2.253222 1.214862 0.000000 6.445568 5.490382 4.367209 4.410583 5.551086 6.474041 7.369465 5.833735 3.877538 5.934285 7.414787 3.689190 3.961820 4.679979 4.732466 5.655751 5.009168 5.986701 5.379894 4.268127 2.342105 1.495054 2.412818 0.000000 7.016119 6.098752 5.122177 5.231032 6.272375 7.094562 7.866639 6.362772 4.798570 6.656688 7.992361 4.493845 4.565561 5.596160 5.752053 6.535024 5.844806 6.854750 6.027851 5.084322 3.267266 2.128915 2.578098 1.090094 0.000000 6.362869 5.584920 4.391479 4.086150 5.094229 6.155613 7.343356 6.114783 3.408013 5.296156 7.022406 4.015875 4.505828 4.974810 4.825090 5.918827 5.529805 6.450152 6.078658 4.858754 2.682408 2.121256 3.046351 1.095537 1.783558 0.000000 7.130205 6.078247 4.877004 4.960042 6.201906 7.186021 8.075815 6.364718 4.309847 6.571887 8.164180 3.946997 4.256920 4.622720 4.598124 5.680020 4.682967 5.570384 5.157951 3.702239 2.548151 2.139513 3.172439 1.093463 1.792647 1.767225 0.000000 C11H12F2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8129297 0.4110207 0.3269236 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= 345 RedAO= T EigKep= 1.49D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 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= 345 345 345 345 345 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -775.782649879074 -775.782649879 1 7.694036034428e+02 -3.854071357217e+03 1.290207313509e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1610612736 LenX= 1610369087 LenY= 1610249621 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 8362 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1610612736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 81 IRICut= 202 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=0 IntGTp=1. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.93D-14 1.19D-09 XBig12= 1.24D+02 6.19D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.93D-14 1.19D-09 XBig12= 1.85D+01 1.02D+00. 81 vectors produced by pass 2 Test12= 1.93D-14 1.19D-09 XBig12= 1.40D-01 3.68D-02. 81 vectors produced by pass 3 Test12= 1.93D-14 1.19D-09 XBig12= 4.91D-04 2.54D-03. 81 vectors produced by pass 4 Test12= 1.93D-14 1.19D-09 XBig12= 1.02D-06 1.13D-04. 78 vectors produced by pass 5 Test12= 1.93D-14 1.19D-09 XBig12= 1.68D-09 4.36D-06. 18 vectors produced by pass 6 Test12= 1.93D-14 1.19D-09 XBig12= 2.63D-12 1.63D-07. 3 vectors produced by pass 7 Test12= 1.93D-14 1.19D-09 XBig12= 3.86D-15 6.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 504 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.267 7.113 163.025 1.750 22.255 179.542 202.040 6.327 159.406 3.455 26.633 194.634 (Enter /opt/software/greenwich/gaussian/g16/g16/l716.exe) PT5509.200S 2022-05-10T22:37:13.000 -24.80778 -24.80564 -19.27905 -19.22336 -10.39466 -10.37060 -10.30686 -10.25485 -10.24836 -10.24404 -10.24392 -10.24341 -10.24312 -10.24237 -10.23311 -1.28725 -1.22939 -1.14382 -1.05254 -0.89163 -0.84213 -0.78469 -0.77299 -0.77057 -0.71530 -0.65246 -0.63452 -0.62155 -0.58167 -0.56783 -0.56451 -0.54097 -0.52474 -0.50989 -0.49589 -0.48570 -0.46797 -0.46030 -0.44884 -0.44028 -0.43440 -0.43152 -0.42913 -0.41568 -0.40926 -0.39731 -0.38963 -0.38415 -0.36779 -0.36515 -0.35277 -0.34502 -0.31862 -0.29471 -0.26951 -0.26322 -0.01276 -0.01105 0.01018 0.01641 0.02982 0.03306 0.03487 0.05059 0.05230 0.05498 0.05946 0.06092 0.07286 0.07592 0.07812 0.08508 0.08948 0.09636 0.09836 0.10975 0.11305 0.11600 0.12168 0.12731 0.13577 0.13734 0.14099 0.14573 0.15307 0.15803 0.16422 0.16908 0.17268 0.18077 0.18267 0.18407 0.19219 0.19989 0.20256 0.20584 0.21236 0.21348 0.22224 0.22856 0.23088 0.23470 0.24089 0.24315 0.24627 0.25057 0.25615 0.25887 0.26332 0.26539 0.27394 0.27673 0.28309 0.28949 0.29218 0.29877 0.30064 0.30831 0.31334 0.32143 0.32571 0.33481 0.34487 0.35018 0.35594 0.36268 0.36373 0.36714 0.37784 0.38696 0.39090 0.39552 0.40040 0.40524 0.40940 0.42178 0.42559 0.43337 0.44143 0.45963 0.46948 0.50186 0.52858 0.53847 0.55678 0.59760 0.62136 0.66180 0.68442 0.69431 0.70512 0.71293 0.71843 0.72837 0.74097 0.74610 0.74868 0.75228 0.76017 0.77195 0.78077 0.78353 0.80308 0.81850 0.83316 0.84522 0.85401 0.86252 0.88619 0.89866 0.91278 0.91509 0.93632 0.94595 0.95816 0.97939 0.98906 0.99710 1.00554 1.01146 1.02893 1.04752 1.05720 1.07144 1.09238 1.11008 1.12631 1.13173 1.14341 1.15514 1.17763 1.18802 1.20550 1.22357 1.23708 1.26129 1.27378 1.29840 1.30173 1.31982 1.33991 1.35951 1.37957 1.38973 1.40396 1.41595 1.41671 1.42346 1.43339 1.44128 1.46437 1.46868 1.49514 1.52085 1.53002 1.56526 1.59968 1.61323 1.63972 1.64811 1.67287 1.67987 1.69420 1.71331 1.72129 1.72819 1.74177 1.75153 1.77676 1.80074 1.82373 1.83527 1.83770 1.85224 1.87233 1.88220 1.88598 1.89014 1.91187 1.92258 1.93355 1.93874 1.94848 1.97635 1.97786 1.99548 2.00719 2.01908 2.02530 2.03561 2.04043 2.04872 2.05343 2.05927 2.07233 2.09815 2.10723 2.11782 2.12518 2.13083 2.14833 2.16786 2.17985 2.19291 2.21837 2.26570 2.28907 2.29932 2.31604 2.31813 2.32830 2.33535 2.37478 2.38791 2.40593 2.41043 2.42082 2.43083 2.44170 2.47426 2.48917 2.51090 2.54212 2.55433 2.57073 2.57247 2.58264 2.60498 2.61100 2.62405 2.64183 2.65507 2.67463 2.68536 2.71456 2.74939 2.76608 2.77494 2.79822 2.81436 2.83915 2.85164 2.86851 2.88002 2.90642 2.91364 2.93655 2.98378 3.04808 3.06556 3.09603 3.10564 3.17475 3.20343 3.21621 3.24776 3.28624 3.30138 3.31451 3.32032 3.37815 3.39498 3.45717 3.46712 3.48114 3.51135 3.51378 3.56158 3.59933 3.93251 4.34231 4.35336 4.38464 4.42616 4.47374 4.52154 4.54114 4.55947 4.66419 4.70728 4.73145 4.82878 4.91530 5.65239 6.35962 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C C C H H H H H C H C H H C H F F O C O C H H H -0.388765 -0.226942 0.372644 0.119201 -0.359104 -0.123554 0.197932 0.192953 0.192671 0.197474 0.195488 -0.523699 0.199678 -0.348331 0.230982 0.233718 0.362529 0.198984 -0.323163 -0.310579 -0.153865 0.400191 -0.430426 -0.566716 0.212196 0.227755 0.220747 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 14 17 19 20 21 22 23 24 C C C C C C C C C F F O C O C -0.190833 -0.033989 0.372644 0.311871 -0.161630 0.071933 -0.324021 0.116369 0.561513 -0.323163 -0.310579 -0.153865 0.400191 -0.430426 0.093983 -0.00000 -5.99486573e-01 -8.07960223e-01 1.63653499e+00 2.01267320e+02 7.11335676e+00 1.63025105e+02 1.74954274e+00 2.22546291e+01 1.79542371e+02 -7.6986 -0.0011 -0.0001 0.0006 6.0775 8.5490 24.1767 29.1540 43.0558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9070 28.4135 43.0056 47.9094 77.8555 87.3445 90.4646 173.7555 186.8365 241.0445 249.7688 333.9752 374.1002 407.0818 413.9647 488.1866 507.4170 544.4959 594.9008 626.8226 628.2601 657.9834 714.2240 722.7027 772.6339 843.6532 866.4884 878.4513 913.4831 943.9798 965.6883 994.8883 999.6528 1015.7589 1016.6804 1037.2625 1057.3659 1057.9970 1083.9849 1112.5679 1119.8323 1146.9461 1173.8463 1197.0037 1226.8258 1261.7452 1284.5265 1306.5918 1342.2254 1373.9625 1387.4877 1392.9915 1406.9008 1412.7222 1421.6271 1440.9130 1443.4521 1456.0214 1490.4512 1535.8492 1656.2324 1675.7199 1802.6882 3081.3163 3099.3763 3125.5759 3155.5506 3158.0164 3163.9373 3200.8425 3206.4702 3208.4916 3216.6130 3224.1616 3232.2041 4.8203 5.9614 8.0829 1.3317 3.8078 2.7401 5.8586 9.2959 4.4159 5.3294 5.5735 4.5534 3.4910 2.6188 2.8685 4.7442 4.8038 3.4483 3.5938 6.0431 3.8532 4.9124 1.9544 3.8859 1.9957 2.4531 1.2620 3.4544 3.2035 1.5212 3.8410 3.0709 1.3764 5.9627 1.2923 2.0283 1.8431 2.2038 3.1121 1.7714 2.9748 2.7640 1.0733 1.1134 1.6205 1.6846 2.5664 1.5482 1.3363 1.9414 1.5586 1.4219 1.5158 1.4637 1.9661 1.1095 1.0541 1.0615 2.2682 2.4262 6.1489 6.1067 11.3600 1.0382 1.0632 1.0856 1.0899 1.1025 1.1004 1.0885 1.1052 1.0877 1.0915 1.0954 1.0994 0.0016 0.0028 0.0088 0.0018 0.0136 0.0123 0.0282 0.1654 0.0908 0.1824 0.2049 0.2992 0.2879 0.2557 0.2896 0.6662 0.7287 0.6023 0.7494 1.3989 0.8961 1.2531 0.5874 1.1958 0.7019 1.0287 0.5582 1.5706 1.5750 0.7987 2.1104 1.7909 0.8104 3.6247 0.7870 1.2857 1.2141 1.4535 2.1545 1.2919 2.1979 2.1422 0.8713 0.9399 1.4370 1.5801 2.4950 1.5572 1.4184 2.1593 1.7678 1.6256 1.7678 1.7212 2.3412 1.3573 1.2940 1.3258 2.9687 3.3719 9.9377 10.1032 21.7504 5.8076 6.0173 6.2483 6.3943 6.4784 6.4903 6.5704 6.6949 6.5970 6.6537 6.7089 6.7670 0.7287 4.1324 1.1827 4.3533 0.2602 5.5726 0.4572 3.5953 6.1047 2.0433 5.7272 3.6761 7.8803 10.4020 0.4086 20.0060 15.8653 41.0389 1.3832 1.2483 21.4698 16.9692 78.8651 26.9152 57.4808 20.6247 0.0746 11.8259 9.4581 15.5854 87.1878 3.0260 0.0309 1.9995 0.5498 66.8546 19.1808 37.1859 300.2072 64.8282 92.9114 138.6622 0.0629 0.8529 35.2547 4.0038 486.2411 73.1226 11.1254 8.5692 46.6805 56.6997 122.2642 48.3038 69.7109 28.6630 28.7152 26.8799 8.8386 13.6508 2.3512 3.3951 482.3077 0.1627 2.1076 7.5409 30.2749 4.1392 1.5787 5.7568 5.1273 0.1280 10.0559 25.2637 12.7658 -0.06 0.20 -0.07 -0.06 0.18 -0.10 -0.02 -0.02 -0.01 0.04 -0.19 0.12 0.04 -0.16 0.15 -0.01 0.03 0.06 -0.10 0.35 -0.14 -0.10 0.31 -0.20 0.08 -0.34 0.19 0.08 -0.29 0.25 -0.01 0.05 0.09 -0.02 -0.03 -0.04 -0.03 -0.05 -0.04 -0.02 -0.02 -0.03 -0.06 -0.04 -0.03 0.02 -0.03 -0.06 0.00 0.02 0.04 -0.01 -0.01 -0.01 0.09 0.13 0.03 -0.03 0.01 0.17 -0.01 -0.03 -0.06 0.01 -0.05 -0.09 0.01 -0.07 -0.09 0.01 -0.03 -0.12 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