Gaussian 16 GINC-GATCHAN66 OCHARAPALE Cl0F_isomer_1 opt ES64L-G16RevA.03 11-Jun-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 13 13 30 30 294 (5D, 7F) CBSB1 17 17 C2[C2(Cl),X(C6H6)] C2[C2(Cl),X(C6H6)] RHF STO-3G FOpt #P opt EmpiricalDispersion=GD3BJ integral(grid=ultrafinegrid) GFInput pop=full IOP(3/74=-78) IOP(6/7=3) IOP(3/5=10) IOP(3/175=01217700) IOP(3/177=414500) IOP(3/178=4859300) SCF=YQC 107.5172 -1 1 AuxInfo=1/0/N:1;2;3;4;5;6;13;7;8;9;10;11;12/rA:13nC0C0C0C0C0C0H0H0H0H0H0H0Cl0/rB:;;;;;;;;;;;;/rC:-1.1963,.6907,0;0,1.3813,0;1.1963,.6907,0;1.1963,-.6907,0;0,-1.3813,0;-1.1963,-.6907,0;-2.131,1.2303,0;0,2.4606,0;2.131,1.2303,0;2.131,-1.2303,0;0,-2.4606,0;-2.131,-1.2303,0;0,0,1.5; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1406390.1.llarga8d.q/Gau-39318.inp" -scrdir="/sgetmp/1406390.1.llarga8d.q/" nproc=16 mem = 60GB chk=Cl0F_isomer_1.chk #P opt EmpiricalDispersion=GD3BJ integral(grid=ultrafinegrid) GFInput 1/18=20,19=15,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=10,11=9,24=10,25=1,30=1,71=1,74=-78,75=-5,124=41,175=1217700,177=414500,178=4859300/1,2,3 4//1 5/5=2,8=4,13=1,38=1/8,2,8 6/7=3,28=1/1 7//1,2,3,16 1/18=20,19=15/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=10,11=9,25=1,30=1,71=1,74=-78,75=-5,124=41,175=1217700,177=414500,178=4859300/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=4,13=1,38=1/8,2,8 7//1,2,3,16 1/18=20,19=15/3(-5) 2/9=110/2 6/7=3,19=2,28=1/1 99/9=1/99 Cl0F_isomer_1 opt 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 12 12 12 1 1 1 1 1 1 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 0 0 0 0 0 0 1 1 1 1 1 1 3 -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 /aplic/Gaussian/g16_a03/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 2 6 7 13 3 8 13 4 9 13 5 10 13 6 11 13 12 13 1.3813 1.3813 1.0793 2.0391 1.3813 1.0793 2.0391 1.3813 1.0793 2.0391 1.3813 1.0793 2.0391 1.3813 1.0793 2.0391 1.0793 2.0391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 6 7 1 1 3 8 2 2 4 9 3 3 5 10 4 4 6 11 1 1 5 12 1 1 1 2 2 2 3 3 4 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 6 7 7 13 3 8 8 13 4 9 9 13 5 10 10 13 6 11 11 13 5 12 12 13 3 4 5 4 5 6 5 6 6 119.9999 120.0001 120.0001 132.6419 120.0003 119.9998 119.9999 132.6418 119.9998 120.0002 120.0 132.6419 119.9999 120.0001 120.0001 132.6419 120.0003 119.9998 119.9999 132.6418 119.9998 120.0 120.0002 132.6419 71.8403 85.2837 71.8403 71.8403 85.2835 71.8402 71.8402 85.2837 71.8403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 7 7 7 1 1 8 8 8 8 8 2 2 9 9 9 9 9 3 3 10 10 10 10 10 4 4 11 11 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 5 5 5 5 5 5 5 6 6 6 2 2 2 2 6 6 6 6 13 13 13 3 3 3 3 13 13 13 4 4 4 4 13 13 13 5 5 5 5 13 13 13 6 6 6 6 13 13 13 13 13 13 3 8 3 8 5 12 5 12 3 4 5 4 9 4 9 4 5 6 5 10 5 10 1 5 6 6 11 6 11 1 2 6 1 12 1 12 1 2 3 2 3 4 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 -141.8727 -179.9999 141.873 0.0 180.0 180.0 0.0 -141.8728 180.0 141.8727 0.0 180.0 180.0 0.0 141.8728 -141.8728 180.0 0.0 180.0 180.0 0.0 -179.9999 141.873 -141.8727 0.0 180.0 180.0 0.0 -141.8728 180.0 141.8727 -141.8728 180.0 141.8728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 168 165 A B 148 146 A B 445 333 382.8631954143 7 3.45e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE0DH ExCW=0 ScaHFX= 0.500000 ScaDFX= 0.500000 0.500000 0.875000 0.875000 ScalE2= 0.125000 0.125000 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= 294 RedAO= T EigKep= 1.28D-05 NBF= 148 146 NBsUse= 293 1.00D-06 EigRej= 9.58D-07 NBFU= 148 145 Berny optimization. local minimum Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.02205 0.03313 0.03855 0.03912 0.03913 0.04627 0.04629 0.04753 0.04753 0.05738 0.05744 0.06087 0.06087 0.06155 0.06190 0.13888 0.13888 0.19389 0.19787 0.21692 0.36079 0.36080 0.36080 0.36080 0.36113 0.38886 0.39166 0.39166 0.44838 0.45751 0.46240 0.53389 -2.58855663e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.60699 2.60699 2.03961 7.88640 2.60698 2.03961 7.88643 2.60699 2.03961 7.88643 2.60699 2.03961 7.88640 2.60698 2.03961 7.88643 2.03961 7.88643 2.09441 2.09401 2.09401 1.87139 2.09439 2.09401 2.09402 1.87140 2.09439 2.09402 2.09402 1.87140 2.09441 2.09401 2.09401 1.87139 2.09439 2.09401 2.09402 1.87140 2.09439 2.09402 2.09402 1.87140 0.58068 0.67381 0.58068 0.58068 0.67381 0.58069 0.58069 0.67381 0.58068 -0.00002 -3.09969 3.09968 0.00001 0.00002 3.09969 -3.09967 -0.00000 -2.59258 -3.14159 2.59258 -0.00000 -3.09967 3.09967 -0.00000 -2.59260 3.14158 2.59258 0.00002 -3.09967 3.09969 -0.00000 2.59259 -2.59258 -3.14158 -0.00002 -3.09969 3.09968 0.00001 -3.14159 2.59258 -2.59258 -0.00000 -3.09967 3.09967 -0.00000 -2.59260 3.14158 2.59258 -2.59258 -3.14158 2.59259 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00020 -0.00000 0.00000 -0.00020 -0.00000 0.00000 -0.00020 -0.00000 0.00000 -0.00020 -0.00000 0.00000 -0.00020 0.00000 -0.00020 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00020 0.00000 -0.00000 -0.00020 -0.00000 -0.00000 -0.00020 0.00000 -0.00000 -0.00020 0.00000 -0.00000 -0.00020 -0.00000 -0.00020 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 2.60699 2.60699 2.03961 7.88620 2.60699 2.03961 7.88623 2.60699 2.03961 7.88623 2.60699 2.03961 7.88620 2.60699 2.03961 7.88623 2.03961 7.88623 2.09441 2.09401 2.09401 1.87140 2.09439 2.09401 2.09402 1.87141 2.09439 2.09402 2.09401 1.87141 2.09441 2.09401 2.09401 1.87140 2.09439 2.09401 2.09402 1.87141 2.09439 2.09401 2.09402 1.87141 0.58070 0.67382 0.58070 0.58070 0.67383 0.58070 0.58070 0.67383 0.58070 -0.00002 -3.09969 3.09967 0.00000 0.00003 3.09969 -3.09967 -0.00000 -2.59258 -3.14159 2.59258 -0.00000 -3.09967 3.09967 -0.00000 -2.59259 3.14158 2.59258 0.00003 -3.09967 3.09969 -0.00000 2.59259 -2.59258 -3.14158 -0.00002 -3.09969 3.09967 0.00000 -3.14159 2.59258 -2.59258 -0.00000 -3.09967 3.09967 -0.00000 -2.59259 3.14158 2.59258 -2.59258 -3.14158 2.59259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000198 0.000021 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.628928e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 2 6 7 13 3 8 13 4 9 13 5 10 13 6 11 13 12 13 1.3796 1.3796 1.0793 4.1733 1.3796 1.0793 4.1733 1.3796 1.0793 4.1733 1.3796 1.0793 4.1733 1.3796 1.0793 4.1733 1.0793 4.1733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 6 7 1 1 3 8 2 2 4 9 3 3 5 10 4 4 6 11 1 1 5 12 1 1 1 2 2 2 3 3 4 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 6 7 7 13 3 8 8 13 4 9 9 13 5 10 10 13 6 11 11 13 5 12 12 13 3 4 5 4 5 6 5 6 6 120.0008 119.9778 119.9779 107.2228 119.9996 119.9782 119.9786 107.2233 119.9996 119.9785 119.9782 107.2234 120.0008 119.9779 119.9778 107.2228 119.9996 119.9782 119.9786 107.2233 119.9996 119.9782 119.9785 107.2234 33.2706 38.6062 33.2706 33.2706 38.6065 33.2708 33.2708 38.6064 33.2706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 7 7 7 1 1 8 8 8 8 8 2 2 9 9 9 9 9 3 3 10 10 10 10 10 4 4 11 11 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 5 5 5 5 5 5 5 6 6 2 2 2 2 6 6 6 6 13 13 13 3 3 3 3 13 13 13 4 4 4 4 13 13 13 5 5 5 5 13 13 13 6 6 6 6 13 13 13 13 13 3 8 3 8 5 12 5 12 3 4 5 4 9 4 9 4 5 6 5 10 5 10 1 5 6 6 11 6 11 1 2 6 1 12 1 12 1 2 3 2 3 -0.0012 -177.5993 177.5983 0.0003 0.0014 177.5994 -177.5982 -0.0002 -148.544 -180.0 148.544 -0.0001 -177.5981 177.5979 -0.0001 -148.5448 179.9994 148.5438 0.0014 -177.5982 177.5994 -0.0002 148.5447 -148.5438 -179.9995 -0.0012 -177.5993 177.5983 0.0003 -180.0 148.544 -148.544 -0.0001 -177.5981 177.5979 -0.0001 -148.5448 179.9994 148.5438 -148.5438 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0115452582 0 0 0 0 0 0 0 0 0 0 0 0 0 107.5172 AuxInfo=1/0/N:1;2;3;4;5;6;13;7;8;9;10;11;12/rA:13nC0C0C0C0C0C0H0H0H0H0H0H0Cl0/rB:;;;;;;;;;;;;/rC:-1.1963,.6907,0;0,1.3813,0;1.1963,.6907,0;1.1963,-.6907,0;0,-1.3813,0;-1.1963,-.6907,0;-2.131,1.2303,0;0,2.4606,0;2.131,1.2303,0;2.131,-1.2303,0;0,-2.4606,0;-2.131,-1.2303,0;0,0,1.5; 0.000000 1.381341 0.000000 2.392560 1.381345 0.000000 2.762690 2.392556 1.381344 0.000000 2.392556 2.762680 2.392554 1.381341 0.000000 1.381344 2.392554 2.762690 2.392560 1.381345 0.000000 1.079296 2.136320 3.370736 3.841986 3.370734 2.136322 0.000000 2.136317 1.079296 2.136321 3.370732 3.841976 3.370730 2.460634 0.000000 3.370737 2.136325 1.079296 2.136322 3.370731 3.841986 4.261955 2.460643 0.000000 3.841986 3.370734 2.136322 1.079296 2.136320 3.370736 4.921281 4.261953 2.460641 0.000000 3.370732 3.841976 3.370730 2.136317 1.079296 2.136321 4.261953 4.921272 4.261949 2.460634 0.000000 2.136322 3.370731 3.841986 3.370737 2.136325 1.079296 2.460641 4.261949 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-0.0000 -0.0490 0.0490 -58.0230 -58.0228 -78.1104 0.0000 -0.0000 -0.0000 6.6957 6.6960 -13.3917 0.0000 -0.0000 -0.0000 0.0000 0.0000 17.6492 -0.0000 -0.0000 17.7018 -0.0000 -0.0000 17.7018 -0.0000 -417.6238 -417.6217 -383.5890 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -139.2072 -153.2622 -153.2609 -0.0000 -0.0000 0.0001 0 0 0 0 0 0 0 0 0 0 0 0 0 107.5172 AuxInfo=1/0/N:1;2;3;4;5;6;13;7;8;9;10;11;12/rA:13nC0C0C0C0C0C0H0H0H0H0H0H0Cl0/rB:;;;;;;;;;;;;/rC:-1.1947,.6898,-.2057;0,1.3796,-.2057;1.1947,.6898,-.2057;1.1947,-.6898,-.2057;0,-1.3796,-.2057;-1.1947,-.6898,-.2057;-2.1288,1.2291,-.1665;0,2.4582,-.1665;2.1288,1.2291,-.1665;2.1288,-1.2291,-.1665;0,-2.4582,-.1665;-2.1288,-1.2291,-.1665;0,0,3.733; 0.000000 1.379561 0.000000 2.389461 1.379556 0.000000 2.759102 2.389462 1.379562 0.000000 2.389462 2.759129 2.389480 1.379561 0.000000 1.379562 2.389480 2.759128 2.389461 1.379556 0.000000 1.079315 2.134500 3.367257 3.837906 3.367258 2.134502 0.000000 2.134505 1.079316 2.134505 3.367264 3.837933 3.367275 2.458159 0.000000 3.367262 2.134504 1.079315 2.134506 3.367275 3.837932 4.257661 2.458172 0.000000 3.837906 3.367258 2.134502 1.079315 2.134500 3.367257 4.916310 4.257663 2.458161 0.000000 3.367264 3.837933 3.367275 2.134505 1.079316 2.134505 4.257663 4.916338 4.257671 2.458159 0.000000 2.134506 3.367275 3.837932 3.367262 2.134504 1.079315 2.458161 4.257671 4.916336 4.257661 2.458172 0.000000 4.173302 4.173319 4.173320 4.173302 4.173319 4.173320 4.609634 4.609657 4.609660 4.609634 4.609657 4.609660 0.000000 C6H6Cl(1-) C2 2 C2 2 C2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 107.5172 AuxInfo=1/0/N:1;2;3;4;5;6;13;7;8;9;10;11;12/rA:13nC0C0C0C0C0C0H0H0H0H0H0H0Cl0/rB:;;;;;;;;;;;;/rC:0,-1.3796,-1.1389;-1.1947,-.6898,-1.1389;-1.1947,.6898,-1.1389;0,1.3796,-1.1389;1.1947,.6898,-1.1389;1.1947,-.6898,-1.1389;0,-2.4582,-1.0997;-2.1288,-1.2291,-1.0997;-2.1288,1.2291,-1.0997;0,2.4582,-1.0997;2.1288,1.2291,-1.0997;2.1288,-1.2291,-1.0997;0,0,2.7998; 2.9116990 1.0966327 1.0966291 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= 333 333 333 333 333 MxSgAt= 13 MxSgA2= 13. 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= 294 RedAO= T EigKep= 1.27D-05 NBF= 148 146 NBsUse= 293 1.00D-06 EigRej= 9.70D-07 NBFU= 148 145 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= 331 331 331 331 331 MxSgAt= 13 MxSgA2= 13. 1 = 3.60D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B) (A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(B)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A) 8.88178420e-16 -8.88178420e-15 -1.92762626e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 6 6 6 6 6 6 1 1 1 1 1 1 17 -0.047451687 0.027392434 -0.091950229 0.000002310 0.054793580 -0.091961137 0.047449308 0.027393610 -0.091949910 0.047451687 -0.027392434 -0.091950229 -0.000002310 -0.054793580 -0.091961137 -0.047449308 -0.027393610 -0.091949910 -0.003319139 0.001915753 -0.002667441 0.000000193 0.003832174 -0.002665155 0.003318738 0.001915867 -0.002667339 0.003319139 -0.001915753 -0.002667441 -0.000000193 -0.003832174 -0.002665155 -0.003318738 -0.001915867 -0.002667339 0.000000000 0.000000000 0.567722422 0.567722422 0.100151792 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) Closed 1 1 1 -691.979549475613 -691.979549490337 -0.000000014724 -691.979549491553 -0.000000001217 -691.979549491977 -0.000000000423 -691.979549491974 0.000000000002 -691.979549492 5 6.903907836940e+02 -2.233323123205e+03 5.561095951359e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 8053063680 LenX= 8052832846 LenY= 8052721516 Requested convergence on RMS density matrix=1.00D-08 within 32 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 /aplic/Gaussian/g16_a03/g16/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -102.434209 -10.444997 -10.444591 -10.444591 -10.443692 -10.443692 -10.443258 -9.554824 -7.197004 -7.197004 -7.196952 -0.867781 -0.745286 -0.745283 -0.582428 -0.582428 -0.581858 -0.493273 -0.421547 -0.408485 -0.377979 -0.377975 -0.316081 -0.291728 -0.291726 -0.180271 -0.180268 -0.079768 -0.079768 -0.079465 0.110601 0.120877 0.120877 0.137363 0.137364 0.149088 0.149089 0.167339 0.185928 0.223541 0.223542 0.224685 0.240656 0.242156 0.242156 0.248625 0.249575 0.249575 0.272571 0.272573 0.272841 0.278396 0.278398 0.282693 0.282693 0.292698 0.311885 0.314381 0.314381 0.342011 0.342012 0.368676 0.368677 0.369060 0.369291 0.370660 0.421649 0.455791 0.455793 0.466292 0.466295 0.512831 0.542031 0.542032 0.545826 0.545827 0.591246 0.604877 0.623455 0.623455 0.637380 0.637381 0.648504 0.711765 0.711767 0.715606 0.734684 0.761652 0.761657 0.765564 0.765565 0.784197 0.793154 0.793156 0.800466 0.801821 0.816452 0.816453 0.824887 0.841165 0.843666 0.870845 0.883353 0.883355 0.938989 0.959872 0.959877 1.007706 1.007707 1.010538 1.022721 1.022723 1.039244 1.039244 1.054270 1.054271 1.123958 1.123960 1.172762 1.200036 1.212204 1.212207 1.248655 1.282726 1.314867 1.314869 1.351275 1.419375 1.419376 1.476580 1.476582 1.477022 1.480290 1.485588 1.487544 1.487547 1.499822 1.507050 1.507053 1.520578 1.520579 1.550908 1.550909 1.566357 1.602264 1.602268 1.669763 1.716895 1.716896 1.761860 1.766628 1.766630 1.785702 1.806889 1.894034 1.894045 1.990051 1.990057 2.013811 2.138073 2.188880 2.188883 2.286999 2.287006 2.429256 2.464666 2.482744 2.624242 2.624244 2.684070 2.685036 2.685040 2.689058 2.689060 2.693208 2.707482 2.862877 2.862882 2.866045 2.901556 2.970251 2.971037 2.971045 2.981086 2.981086 3.009416 3.010749 3.010751 3.033293 3.048542 3.080345 3.080348 3.089464 3.089467 3.151577 3.151581 3.162856 3.162859 3.177879 3.197185 3.197188 3.210748 3.324214 3.358810 3.358817 3.361847 3.361857 3.479522 3.479524 3.519914 3.539318 3.539324 3.544789 3.544790 3.566086 3.566092 3.611558 3.611561 3.621078 3.644598 3.644606 3.723583 3.746966 3.753975 3.798817 3.799943 3.799953 3.849241 3.852703 3.987739 3.987740 3.997675 3.997676 4.012561 4.012569 4.086355 4.169814 4.180221 4.180245 4.334389 4.375095 4.423209 4.433200 4.442118 4.442131 4.540791 4.540792 4.555954 4.711149 4.711151 4.727374 4.727381 4.745125 4.745137 4.770137 4.770148 4.824818 4.826301 4.830389 4.832450 4.832450 4.837278 4.837278 5.034345 5.116743 5.116756 5.228338 5.340090 5.340104 5.345882 5.478826 5.478844 5.654999 5.655000 5.673989 5.673989 5.682066 5.769521 5.769529 5.787590 5.883690 6.789690 10.132388 24.193979 24.894394 24.894408 25.261592 25.261606 25.676055 26.442278 26.442278 26.503630 217.193725 137.073526 15.977994 15.978235 15.978235 15.985978 15.985978 15.988736 21.649399 20.585820 20.585820 20.585958 1.475651 1.593642 1.593637 1.460498 1.460498 3.074558 0.939060 1.281535 1.479693 1.216461 1.216469 0.919717 1.403422 1.403424 1.084043 1.084044 2.040897 2.040896 2.051569 0.134477 0.111212 0.111212 0.255732 0.255712 0.923049 0.923030 0.136233 0.214240 0.261302 0.261305 0.220161 0.510729 0.317400 0.317399 0.319729 0.419453 0.419454 0.482441 0.482433 0.393398 0.362139 0.362141 0.378058 0.378056 0.495017 0.597360 0.297968 0.297967 0.333603 0.333606 0.344429 0.344430 1.399286 0.308479 0.511664 0.828577 1.172555 1.172561 1.365002 1.364984 1.247092 1.163975 1.163980 1.243712 1.243715 1.011442 1.030410 0.919505 0.919504 0.957800 0.957802 1.037843 1.289509 1.289515 1.388595 1.421126 1.940274 1.940284 1.623876 1.623872 1.448383 1.501203 1.501204 1.185320 1.707504 1.587755 1.587758 1.243095 1.767216 2.214645 1.575006 1.404629 1.404633 1.716446 1.477042 1.477051 1.687290 1.687301 2.495585 1.587601 1.587602 2.019569 2.019573 1.768463 1.768465 1.792450 1.792440 2.361786 2.829866 1.822525 1.822529 3.683036 1.682805 1.674293 1.674300 1.949349 1.856532 1.856537 1.819626 1.819642 1.689383 1.571796 1.650341 1.883582 1.883562 1.868784 3.006284 3.006325 2.728906 2.728949 2.880674 2.880693 3.210071 2.677944 2.677928 2.839753 2.630250 2.630252 2.786341 2.240916 2.240914 2.109863 2.294075 3.298111 3.298110 2.629368 2.629381 2.806774 2.730664 2.710261 2.710268 3.218969 3.218983 3.042167 3.781556 3.930179 3.601341 3.601354 3.669803 6.655103 6.658542 6.069501 6.066208 8.453030 3.921816 3.987785 3.987758 3.387730 5.739413 4.282446 4.550814 4.550670 4.809585 4.809417 3.904810 4.925450 4.925451 4.117475 4.572417 4.403719 4.403712 4.020033 4.020036 4.556518 4.556642 4.822618 4.822646 4.360139 4.489163 4.489290 5.521156 4.834842 4.891380 4.891380 4.626773 4.626765 5.106107 5.106120 4.808525 4.732703 4.732702 4.715526 4.715542 4.827744 4.827785 5.096982 5.096972 5.138634 6.256936 6.256916 5.177018 4.955792 4.892880 5.470396 4.850015 4.850025 5.077403 5.354020 5.150425 5.150417 5.189175 5.189169 5.410267 5.410282 6.191725 5.732728 5.219007 5.219043 5.866285 6.603004 5.752755 5.498810 6.284739 6.284737 6.866212 6.866211 7.157987 6.281947 6.281895 5.988559 5.988505 6.637156 6.637258 6.183867 6.183963 6.743170 6.744423 6.747779 6.740109 6.740114 6.736669 6.736667 6.078911 6.877108 6.877103 6.474338 7.735720 7.735744 7.692425 7.127566 7.127568 11.437911 11.437910 11.434853 11.434855 11.446456 8.223858 8.223859 8.107796 7.303088 9.499957 37.024784 60.306276 60.593047 60.593055 60.730166 60.730176 60.988130 43.933165 43.933165 44.064672 552.900917 6.903907836940D+02 PT7838.900S 2025-06-11T10:59:40.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C H H H H H H Cl -0.040225 -0.040239 -0.040221 -0.040225 -0.040239 -0.040221 0.012589 0.012583 0.012588 0.012589 0.012583 0.012588 -0.834150 -1.00000 -102.43421 -10.44500 -10.44459 -10.44459 -10.44369 -10.44369 -10.44326 -9.55482 -7.19700 -7.19700 -7.19695 -0.86778 -0.74529 -0.74528 -0.58243 -0.58243 -0.58186 -0.49327 -0.42155 -0.40848 -0.37798 -0.37797 -0.31608 -0.29173 -0.29173 -0.18027 -0.18027 -0.07977 -0.07977 -0.07947 0.11060 0.12088 0.12088 0.13736 0.13736 0.14909 0.14909 0.16734 0.18593 0.22354 0.22354 0.22469 0.24066 0.24216 0.24216 0.24863 0.24957 0.24958 0.27257 0.27257 0.27284 0.27840 0.27840 0.28269 0.28269 0.29270 0.31189 0.31438 0.31438 0.34201 0.34201 0.36868 0.36868 0.36906 0.36929 0.37066 0.42165 0.45579 0.45579 0.46629 0.46629 0.51283 0.54203 0.54203 0.54583 0.54583 0.59125 0.60488 0.62345 0.62346 0.63738 0.63738 0.64850 0.71176 0.71177 0.71561 0.73468 0.76165 0.76166 0.76556 0.76556 0.78420 0.79315 0.79316 0.80047 0.80182 0.81645 0.81645 0.82489 0.84117 0.84367 0.87084 0.88335 0.88336 0.93899 0.95987 0.95988 1.00771 1.00771 1.01054 1.02272 1.02272 1.03924 1.03924 1.05427 1.05427 1.12396 1.12396 1.17276 1.20004 1.21220 1.21221 1.24866 1.28273 1.31487 1.31487 1.35128 1.41938 1.41938 1.47658 1.47658 1.47702 1.48029 1.48559 1.48754 1.48755 1.49982 1.50705 1.50705 1.52058 1.52058 1.55091 1.55091 1.56636 1.60226 1.60227 1.66976 1.71689 1.71690 1.76186 1.76663 1.76663 1.78570 1.80689 1.89403 1.89404 1.99005 1.99006 2.01381 2.13807 2.18888 2.18888 2.28700 2.28701 2.42926 2.46467 2.48274 2.62424 2.62424 2.68407 2.68504 2.68504 2.68906 2.68906 2.69321 2.70748 2.86288 2.86288 2.86604 2.90156 2.97025 2.97104 2.97104 2.98109 2.98109 3.00942 3.01075 3.01075 3.03329 3.04854 3.08034 3.08035 3.08946 3.08947 3.15158 3.15158 3.16286 3.16286 3.17788 3.19719 3.19719 3.21075 3.32421 3.35881 3.35882 3.36185 3.36186 3.47952 3.47952 3.51991 3.53932 3.53932 3.54479 3.54479 3.56609 3.56609 3.61156 3.61156 3.62108 3.64460 3.64461 3.72358 3.74697 3.75398 3.79882 3.79994 3.79995 3.84924 3.85270 3.98774 3.98774 3.99768 3.99768 4.01256 4.01257 4.08635 4.16981 4.18022 4.18025 4.33439 4.37509 4.42321 4.43320 4.44212 4.44213 4.54079 4.54079 4.55595 4.71115 4.71115 4.72737 4.72738 4.74512 4.74514 4.77014 4.77015 4.82482 4.82630 4.83039 4.83245 4.83245 4.83728 4.83728 5.03434 5.11674 5.11676 5.22834 5.34009 5.34010 5.34588 5.47883 5.47884 5.65500 5.65500 5.67399 5.67399 5.68207 5.76952 5.76953 5.78759 5.88369 6.78969 10.13239 24.19398 24.89439 24.89441 25.26159 25.26161 25.67606 26.44228 26.44228 26.50363 217.19372 1-A. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 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(A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A) (A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A) (A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B) (A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(A) 0 1-A -691.9795495 6.415E-9 8.008E-7 12.0802959,12.080367,-24.1606629,0.0000467,0.,0. C02 [C2(Cl1),X(C6H6)] 0. 0. -4.6602586 -0.000001487 0.000000315 0.000000145 -0.000000227 0.000001724 -0.000000145 0.000001740 0.000000199 0.000000023 0.000001487 -0.000000315 0.000000145 0.000000227 -0.000001724 -0.000000145 -0.000001740 -0.000000199 0.000000023 0.000000796 -0.000000610 0.000000132 -0.000000078 -0.000001320 -0.000000087 -0.000000857 -0.000000736 -0.000000017 -0.000000796 0.000000610 0.000000132 0.000000078 0.000001320 -0.000000087 0.000000857 0.000000736 -0.000000017 0.000000000 0.000000000 -0.000000102 107.5172 AuxInfo=1/0/N:1;2;3;4;5;6;13;7;8;9;10;11;12/rA:13nC0C0C0C0C0C0H0H0H0H0H0H0Cl0/rB:;;;;;;;;;;;;/rC:-1.1947,.6898,-.2057;0,1.3796,-.2057;1.1947,.6898,-.2057;1.1947,-.6898,-.2057;0,-1.3796,-.2057;-1.1947,-.6898,-.2057;-2.1288,1.2291,-.1665;0,2.4582,-.1665;2.1288,1.2291,-.1665;2.1288,-1.2291,-.1665;0,-2.4582,-.1665;-2.1288,-1.2291,-.1665;0,0,3.733;