Gaussian 16 GINC-AMD32 OCHARAPALE 5F_isomer_54 opt ES64L-G16RevC.02 6-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 18 18 54 54 528 (5D, 7F) CBSB1 48 48 C1[X(C10H3F5)] C1[X(C10H3F5)] 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 215.09901599999995 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0F0F0F0F0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.06,.6809,.1396;-.0616,-.7028,-.1441;1.0893,-1.5033,-.2119;-1.0964,1.4793,.2066;-1.3315,-1.2609,-.3548;1.335,1.2333,.3497;2.3509,-.9399,-.0008;-2.3559,.9078,-.006;-2.4726,-.4572,-.2856;2.4734,.4245,.2792;-1.0084,2.8074,.4767;3.4578,-1.7204,-.0682;-3.4684,1.6809,.0595;-3.6961,-1.005,-.4906;3.6993,.967,.4834;1.012,-2.5624,-.4279;-1.4402,-2.3169,-.5726;1.4535,2.2877,.5679; g16 Output=5F_isomer_54.log nproc=16 mem = 60GB chk=5F_isomer_54.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 5F_isomer_54 opt 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 12 12 19 19 19 19 19 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 (Enter /prod/precompiled/gaussian/16c2/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 2 4 6 3 5 7 16 8 11 9 17 10 18 10 12 9 13 14 15 1.4177 1.4068 1.4053 1.4035 1.4031 1.3977 1.0836 1.3993 1.3581 1.3974 1.0836 1.3982 1.0832 1.3981 1.3561 1.3982 1.3564 1.3561 1.3561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 7 1 1 8 2 2 9 1 1 10 3 3 10 4 4 9 5 5 8 6 6 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 6 6 3 5 5 7 16 16 8 11 11 9 17 17 10 18 18 10 12 12 9 13 13 8 14 14 7 15 15 119.5345 119.4284 121.0371 119.7388 119.7287 120.5325 120.1913 120.571 119.2377 120.0559 120.7421 119.202 120.1882 120.572 119.2398 120.2484 120.7935 118.958 120.1783 119.8155 120.0062 120.2785 119.8803 119.8412 120.2142 119.794 119.9917 120.2148 119.8022 119.983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 2 2 6 6 2 2 4 4 1 1 5 5 1 1 3 3 2 2 16 16 1 1 11 11 2 2 17 17 1 1 18 18 3 3 12 12 4 4 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 2 2 2 2 4 4 4 4 6 6 6 6 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 9 9 9 9 3 5 3 5 8 11 8 11 10 18 10 18 7 16 7 16 9 17 9 17 10 12 10 12 9 13 9 13 8 14 8 14 7 15 7 15 6 15 6 15 5 14 5 14 180.0 -0.0004 -0.0003 179.9993 0.0005 179.9991 -179.9992 -0.0006 0.0003 179.9993 -180.0 -0.001 -0.0002 179.9987 -179.9998 -0.0009 0.0 -179.9994 179.9997 0.0002 0.0007 179.9999 -179.9982 0.001 -0.0002 -179.9999 -179.9988 0.0015 0.0002 179.9997 179.9997 -0.0008 0.0001 179.9996 -179.9988 0.0006 -0.0006 179.9999 -179.9999 0.0007 -0.0001 -179.9996 179.9996 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 603 A 528 A 804 603 958.1733471656 18 1.00e+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= 528 RedAO= T EigKep= 1.47D-06 NBF= 528 NBsUse= 526 1.00D-06 EigRej= 6.10D-07 NBFU= 526 Berny optimization. local minimum Step number 5 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01960 0.01975 0.01994 0.02047 0.02061 0.02063 0.02070 0.02078 0.02082 0.02105 0.02107 0.02109 0.02113 0.02116 0.02118 0.13428 0.15997 0.16005 0.19847 0.23180 0.23999 0.24249 0.24879 0.25000 0.25000 0.25000 0.25022 0.25072 0.25540 0.35555 0.35575 0.35586 0.36205 0.40997 0.41536 0.42009 0.43429 0.45128 0.45191 0.45517 0.45654 0.46113 0.50798 0.53543 0.53731 0.53765 0.54835 0.56038 -2.90198667e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.66527 2.65062 2.65676 2.65914 2.65792 2.55398 2.03783 2.56223 2.48739 2.55410 2.03691 2.55293 2.03570 2.65177 2.48653 2.64877 2.47856 2.48592 2.48645 2.06262 2.10069 2.11988 2.06884 2.09170 2.12265 2.09410 2.10683 2.08226 2.12112 2.08028 2.08178 2.08713 2.11104 2.08502 2.08063 2.11022 2.09233 2.11254 2.11250 2.05814 2.08267 2.11474 2.08577 2.12113 2.11681 2.04524 2.10958 2.11500 2.05861 -3.14159 0.00000 0.00000 -3.14159 -0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 -0.00000 -0.00005 -0.00002 0.00006 0.00004 0.00005 -0.00006 -0.00002 -0.00005 0.00001 -0.00004 -0.00001 -0.00007 -0.00001 -0.00005 0.00006 -0.00005 0.00007 0.00004 0.00005 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00004 -0.00006 0.00001 0.00006 -0.00003 0.00001 0.00002 -0.00006 0.00002 0.00004 -0.00006 0.00000 0.00006 0.00004 -0.00004 -0.00000 0.00003 -0.00002 -0.00002 0.00003 -0.00005 0.00002 0.00005 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00031 0.00007 0.00020 0.00015 0.00016 -0.00003 -0.00005 -0.00008 0.00011 -0.00002 -0.00003 -0.00002 -0.00004 0.00003 0.00011 -0.00005 0.00017 0.00016 0.00010 0.00004 0.00004 -0.00009 0.00006 0.00002 -0.00008 -0.00008 -0.00012 0.00020 -0.00001 -0.00001 0.00002 -0.00007 -0.00005 0.00011 -0.00008 -0.00014 0.00022 0.00003 0.00007 -0.00011 -0.00001 0.00020 -0.00020 0.00002 0.00004 -0.00006 0.00001 0.00010 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00012 -0.00007 0.00002 0.00002 0.00002 -0.00013 -0.00000 -0.00003 -0.00007 -0.00006 -0.00001 -0.00015 -0.00000 -0.00009 0.00003 -0.00003 -0.00001 -0.00004 0.00002 0.00004 0.00004 -0.00008 0.00010 0.00009 -0.00019 -0.00024 0.00004 0.00019 -0.00016 0.00004 0.00012 -0.00020 0.00006 0.00014 -0.00021 0.00004 0.00018 0.00014 -0.00018 0.00004 0.00012 -0.00021 0.00009 0.00011 -0.00023 0.00012 0.00017 -0.00022 0.00005 -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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00019 -0.00001 0.00022 0.00017 0.00019 -0.00015 -0.00005 -0.00011 0.00004 -0.00008 -0.00004 -0.00017 -0.00004 -0.00006 0.00014 -0.00008 0.00017 0.00012 0.00012 0.00009 0.00008 -0.00017 0.00016 0.00011 -0.00027 -0.00032 -0.00007 0.00039 -0.00017 0.00003 0.00015 -0.00027 0.00001 0.00026 -0.00029 -0.00011 0.00040 0.00018 -0.00011 -0.00006 0.00011 -0.00000 -0.00011 0.00013 -0.00019 0.00005 0.00019 -0.00012 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 2.66508 2.65062 2.65698 2.65931 2.65811 2.55383 2.03778 2.56211 2.48743 2.55402 2.03688 2.55276 2.03566 2.65171 2.48667 2.64869 2.47873 2.48604 2.48657 2.06271 2.10077 2.11971 2.06900 2.09181 2.12238 2.09378 2.10675 2.08265 2.12095 2.08031 2.08193 2.08686 2.11105 2.08528 2.08034 2.11011 2.09273 2.11272 2.11239 2.05808 2.08279 2.11473 2.08567 2.12126 2.11663 2.04530 2.10976 2.11488 2.05855 3.14159 -0.00000 -0.00000 3.14159 0.00000 3.14159 -3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00000 0.00000 3.14159 -3.14159 -0.00000 -0.00000 -3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000029 0.000476 0.000128 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.449365e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 2 4 6 3 5 7 16 8 11 9 17 10 18 10 12 9 13 14 15 1.4104 1.4026 1.4059 1.4072 1.4065 1.3515 1.0784 1.3559 1.3163 1.3516 1.0779 1.351 1.0772 1.4033 1.3158 1.4017 1.3116 1.3155 1.3158 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 2 2 4 1 1 3 2 2 7 1 1 8 2 2 9 1 1 10 3 3 10 4 4 9 5 5 8 6 6 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 6 6 3 5 5 7 16 16 8 11 11 9 17 17 10 18 18 10 12 12 9 13 13 8 14 14 7 15 15 118.1795 120.3605 121.46 118.5356 119.8454 121.619 119.983 120.7124 119.3046 121.5312 119.1914 119.2774 119.5838 120.9535 119.4628 119.2115 120.9067 119.8818 121.0396 121.0376 117.9228 119.3285 121.1655 119.5061 121.5317 121.2844 117.1839 120.8698 121.1804 117.9499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 6 2 2 6 6 2 2 4 4 1 1 5 5 1 1 3 3 2 2 16 16 1 1 11 11 2 2 17 17 1 1 18 18 3 3 12 12 4 4 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 2 2 2 2 4 4 4 4 6 6 6 6 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 9 9 9 3 5 3 5 8 11 8 11 10 18 10 18 7 16 7 16 9 17 9 17 10 12 10 12 9 13 9 13 8 14 8 14 7 15 7 15 6 15 6 15 5 14 5 180.0 0.0 0.0 180.0 -0.0001 180.0001 -180.0001 0.0001 0.0 180.0 -180.0 0.0 0.0 -180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 -180.0 0.0 0.0001 180.0 -180.0001 -0.0002 -0.0001 180.0 -180.0 0.0001 0.0 180.0001 -180.0001 0.0 0.0001 -180.0 -180.0 -0.0001 0.0 -180.0001 180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194499856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.09901599999995 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0F0F0F0F0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.06,.6809,.1396;-.0616,-.7028,-.1441;1.0893,-1.5033,-.212;-1.0964,1.4793,.2066;-1.3315,-1.2609,-.3549;1.335,1.2333,.3497;2.3509,-.9399,-.0008;-2.3559,.9078,-.0059;-2.4726,-.4572,-.2856;2.4734,.4245,.2792;-1.0084,2.8074,.4767;3.4578,-1.7204,-.0682;-3.4685,1.6809,.0595;-3.6961,-1.005,-.4906;3.6993,.967,.4834;1.012,-2.5624,-.4279;-1.4402,-2.3169,-.5726;1.4535,2.2877,.5679; 0.000000 1.417740 0.000000 2.440044 1.403489 0.000000 1.406793 2.440366 3.721293 0.000000 2.439549 1.403059 2.437036 2.806989 0.000000 1.405314 2.437772 2.804421 2.447981 3.718544 0.000000 2.809759 2.428280 1.397750 4.216487 3.713231 2.424335 0.000000 2.430845 2.806591 4.210070 1.399312 2.423715 3.722220 5.056396 0.000000 2.808897 2.427604 3.712998 2.426117 1.397443 4.214125 4.855876 1.398209 0.000000 2.430971 2.806384 2.423480 3.723033 4.209435 1.398224 1.398136 4.861721 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419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|11 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|12 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|13 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|15 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|16 H 1S|2S|3S|4PX|4PY|4PZ|17 H 1S|2S|3S|4PX|4PY|4PZ|18 H 1S|2S|3S|4PX|4PY|4PZ 1.10371 0.88639 0.22457 0.22769 0.17325 0.71044 0.51810 0.52035 0.45588 0.52344 0.00733 0.14479 0.32576 -0.33873 -0.50014 0.43070 -0.05022 0.00162 0.00219 0.00164 0.00517 0.00553 0.00583 0.03661 0.02882 0.04372 0.05312 0.00182 0.00086 0.00080 0.00094 0.00082 0.00245 0.00154 1.10375 0.88640 0.22954 0.22567 0.16587 0.71599 0.52993 0.51592 0.43940 0.47837 0.01963 0.04822 0.31174 0.29003 -0.51197 0.57193 -0.01980 0.00159 0.00221 0.00178 0.00575 0.00551 0.00653 0.03728 0.03064 0.05199 0.05128 0.00177 0.00084 0.00078 0.00097 0.00086 0.00270 0.00150 1.10375 0.88652 0.22556 0.22330 0.16997 0.72133 0.50692 0.52636 0.43869 0.63829 0.17704 0.21694 0.37029 -0.30652 0.02096 -0.01480 0.02448 0.00150 0.00196 0.00078 0.00415 0.00498 0.00413 0.03114 0.00631 0.04338 0.02087 0.00144 0.00071 0.00084 0.00023 0.00088 0.00137 0.00150 1.10393 0.88650 0.24203 0.16027 0.18593 0.71736 0.53948 0.39300 0.47229 0.54725 0.07749 -0.23214 0.33186 0.11951 0.24117 0.07187 0.04525 0.00256 0.00223 0.00432 0.00879 0.00849 0.00419 0.03429 0.04357 0.06876 0.07354 0.00274 0.00091 0.00236 0.00321 0.00100 0.00602 0.00378 1.10374 0.88652 0.22468 0.22331 0.17222 0.71845 0.50525 0.52581 0.44356 0.65777 0.17827 0.23191 0.37451 -0.09493 0.00354 0.00364 0.02335 0.00150 0.00200 0.00074 0.00441 0.00475 0.00425 0.03117 0.00626 0.04552 0.01834 0.00145 0.00072 0.00085 0.00021 0.00090 0.00134 0.00153 1.10375 0.88648 0.22360 0.22685 0.16802 0.71909 0.50269 0.53219 0.43423 0.65459 0.18350 0.22994 0.36537 -0.37843 -0.12483 0.02136 0.02913 0.00149 0.00205 0.00075 0.00429 0.00470 0.00418 0.03085 0.00651 0.04444 0.01841 0.00143 0.00071 0.00082 0.00021 0.00093 0.00131 0.00154 1.10395 0.88655 0.18169 0.22508 0.18025 0.72608 0.43284 0.50714 0.46512 0.47198 -0.10075 -0.00694 0.32269 0.04347 0.00682 0.11973 0.01456 0.00260 0.00401 0.00255 0.00946 0.00849 0.00418 0.04243 0.03227 0.07494 0.06044 0.00273 0.00207 0.00117 0.00176 0.00254 0.00625 0.00375 1.10390 0.88657 0.17693 0.22488 0.19085 0.71898 0.42397 0.50888 0.48686 0.45377 -0.09625 0.05695 0.33313 -0.45234 0.01235 0.20336 0.00865 0.00264 0.00413 0.00252 0.00865 0.00858 0.00168 0.04326 0.03198 0.06819 0.06430 0.00281 0.00210 0.00121 0.00177 0.00255 0.00599 0.00369 1.10394 0.88658 0.19111 0.21499 0.18119 0.72371 0.44976 0.49021 0.46682 0.46555 -0.09091 -0.03059 0.32216 0.08343 0.00815 0.13410 0.01591 0.00261 0.00382 0.00293 0.00916 0.00865 0.00396 0.04158 0.03483 0.07503 0.06204 0.00276 0.00192 0.00134 0.00137 0.00299 0.00617 0.00372 1.10394 0.88656 0.19008 0.21599 0.18153 0.72401 0.44845 0.49079 0.46786 0.47531 -0.07256 -0.02738 0.32468 0.05180 -0.01516 0.11626 0.01521 0.00260 0.00378 0.00272 0.00916 0.00881 0.00420 0.04108 0.03295 0.07503 0.06070 0.00274 0.00192 0.00132 0.00130 0.00298 0.00626 0.00373 1.07754 0.91778 0.42552 0.31026 0.41741 1.07891 0.85382 0.66921 0.84378 0.93521 0.63501 0.44528 0.61784 0.02050 -0.00106 -0.01975 0.00151 0.00012 0.00000 0.00015 0.00037 0.00014 0.00159 0.00005 0.00381 0.00470 0.00299 0.00006 0.00001 0.00014 0.00010 0.00000 0.00014 0.00023 1.07754 0.91779 0.33502 0.40168 0.41683 1.07942 0.71031 0.81699 0.84316 0.92787 0.48284 0.59211 0.61759 0.00040 -0.02024 0.00503 0.00469 0.00012 0.00012 0.00003 0.00022 0.00030 0.00160 0.00308 0.00075 0.00361 0.00418 0.00006 0.00011 0.00004 0.00003 0.00006 0.00014 0.00024 1.07754 0.91779 0.33153 0.40333 0.41795 1.08032 0.70377 0.81935 0.84472 0.92891 0.47680 0.59254 0.61727 0.01775 -0.01586 0.00303 0.00271 0.00013 0.00012 0.00003 0.00023 0.00030 0.00165 0.00315 0.00077 0.00363 0.00414 0.00006 0.00012 0.00004 0.00004 0.00006 0.00014 0.00024 1.07754 0.91779 0.34700 0.38891 0.41730 1.07971 0.72938 0.79640 0.84392 0.92878 0.50169 0.57284 0.61715 0.00055 -0.01674 0.00065 0.00447 0.00012 0.00010 0.00005 0.00017 0.00035 0.00161 0.00272 0.00113 0.00323 0.00457 0.00006 0.00010 0.00005 0.00002 0.00008 0.00014 0.00024 1.07754 0.91779 0.34616 0.39026 0.41707 1.07940 0.72812 0.79865 0.84353 0.92847 0.50123 0.57356 0.61757 0.00236 -0.01594 0.00141 0.00423 0.00012 0.00011 0.00004 0.00017 0.00034 0.00160 0.00273 0.00112 0.00325 0.00453 0.00006 0.00010 0.00005 0.00002 0.00008 0.00014 0.00024 0.51340 0.28944 0.04020 0.00350 0.01448 0.00563 0.51351 0.29207 0.04364 0.00342 0.01450 0.00575 0.51113 0.27908 0.03735 0.00361 0.01505 0.00549 0.3876 -1.5119 0.0000 1.5608 -99.4618 -77.4647 -81.2978 0.6481 -0.0000 -0.0001 -13.3870 8.6101 4.7770 0.6481 -0.0000 -0.0001 -16.3725 -6.1599 0.0001 6.8854 6.3695 0.0001 -3.4236 6.3177 0.0001 -0.0001 -2975.8706 -871.4128 -78.7854 -17.0224 -0.0002 1.1750 -0.0010 0.0000 0.0000 -646.7663 -443.4220 -171.7184 -0.0002 0.0002 -3.0623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.09901599999995 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0F0F0F0F0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0673,.6703,.1381;-.0659,-.705,-.1449;1.0975,-1.4938,-.2094;-1.0973,1.4495,.2007;-1.3429,-1.256,-.3548;1.3385,1.2323,.3497;2.3082,-.9299,-.0022;-2.3239,.909,-.0032;-2.433,-.4601,-.2831;2.43,.4395,.2787;-.996,2.7353,.4634;3.4095,-1.6479,-.0576;-3.4083,1.6444,.057;-3.6429,-.9401,-.4736;3.638,.9247,.4702;1.0364,-2.549,-.4233;-1.4654,-2.3046,-.5722;1.4504,2.2816,.5665; 0.000000 1.410400 0.000000 2.421874 1.407156 0.000000 1.402649 2.413523 3.694422 0.000000 2.437614 1.406510 2.456340 2.772794 0.000000 1.405897 2.443404 2.793297 2.449966 3.725267 0.000000 2.757168 2.389032 1.351509 4.159369 3.682562 2.395739 0.000000 2.407273 2.779138 4.185996 1.355871 2.402691 3.693548 4.983804 0.000000 2.776090 2.383705 3.679501 2.380093 1.351572 4.181955 4.772690 1.401671 0.000000 2.378123 2.778338 2.398231 3.669899 4.184609 1.350953 1.403258 4.785392 4.977339 0.000000 2.345407 3.615378 4.766699 1.316268 4.089001 2.778824 4.956700 2.305757 3.582307 4.128286 0.000000 4.072148 3.602102 2.322016 5.474645 4.777776 3.570815 1.315813 6.277949 5.966248 2.330191 6.236404 0.000000 3.610436 4.090456 5.497457 2.323644 3.584321 4.773596 6.269688 1.311599 2.344331 5.965467 2.678470 7.571946 0.000000 4.090596 3.599722 4.779993 3.555964 2.324613 5.496469 5.969752 2.319471 1.315490 6.272927 4.625182 7.100003 2.648788 0.000000 3.595110 4.093083 3.572805 4.771893 5.499566 2.323128 2.330488 5.980707 6.272321 1.315773 4.975197 2.636129 7.094978 7.574923 0.000000 3.408527 2.166330 1.078374 4.574951 2.708853 3.871328 2.101465 4.840047 4.052142 3.371376 5.730717 2.564586 6.129493 4.948449 4.430933 0.000000 3.421007 2.167870 2.712504 3.850435 1.077889 4.606638 4.056430 3.374553 2.102787 4.840281 5.166530 4.945751 4.445772 2.571572 6.128568 2.518143 0.000000 2.166293 3.424188 3.870420 2.704991 4.600599 1.077247 3.372388 4.056388 4.829036 2.106096 2.490314 4.434896 4.926723 6.115772 2.576011 4.948288 5.552586 0.000000 C10H3F5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.09901599999995 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0F0F0F0F0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0722,.5025,0;.1392,-.9063,0;1.4059,-1.5191,0;-1.1942,1.1054,0;-1.0462,-1.6634,0;1.2502,1.2699,0;2.5237,-.7594,0;-2.3312,.3668,0;-2.2412,-1.032,0;2.4462,.6417,0;-1.2799,2.4189,0;3.7185,-1.3105,0;-3.5119,.9381,0;-3.3704,-1.7069,0;3.5728,1.3216,0;1.498,-2.5935,0;-1.0159,-2.7409,0;1.2093,2.3463,0; 1.2543824 0.3777255 0.2903069 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= 602 602 602 602 602 MxSgAt= 18 MxSgA2= 18. 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= 528 RedAO= T EigKep= 1.40D-06 NBF= 528 NBsUse= 526 1.00D-06 EigRej= 5.75D-07 NBFU= 526 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= 602 602 602 602 602 MxSgAt= 18 MxSgA2= 18. 1 1.52490669e-01 -5.94810935e-01 2.62386162e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 1 1 1 0.007316863 0.009234551 0.002406825 -0.005821064 -0.000269585 -0.000512161 0.035594506 0.013615887 0.005505971 -0.029420409 0.005666467 -0.001194874 -0.033291324 0.016601938 0.000664640 0.031213399 -0.016214081 -0.000751975 -0.009266813 -0.029848140 -0.006643402 -0.003187916 0.036035824 0.006887351 0.009718054 -0.033188909 -0.005810792 -0.005188211 0.030808273 0.005693737 -0.001233760 -0.039507378 -0.007926737 -0.028485271 0.022722982 0.002255391 0.031249432 -0.022503496 -0.001993479 0.032642044 0.019137249 0.006366711 -0.032180461 -0.016528193 -0.005812817 0.001266507 0.004182780 0.000927611 -0.000954793 0.004374851 0.000791085 0.000029216 -0.004321019 -0.000853085 0.039507378 0.017804390 (Enter /prod/precompiled/gaussian/16c2/g16/l716.exe) Closed 1 1 1 -881.030039650605 -881.030044241361 -0.000004590755 -881.030044331844 -0.000000090483 -881.030044396337 -0.000000064493 -881.030044405280 -0.000000008943 -881.030044405708 -0.000000000428 -881.030044405791 -0.000000000083 -881.030044405806 -0.000000000015 -881.030044405796 0.000000000010 -881.030044405784 0.000000000012 -881.030044406 10 8.785787603525e+02 -4.029236360283e+03 1.294244646182e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8053063680 LenX= 8052321434 LenY= 8051957222 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 /prod/precompiled/gaussian/16c2/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 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513 514 515 516 517 518 519 520 521 522 523 524 525 526 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 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 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 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384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|11 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|12 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|13 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|15 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|16 H 1S|2S|3S|4PX|4PY|4PZ|17 H 1S|2S|3S|4PX|4PY|4PZ|18 H 1S|2S|3S|4PX|4PY|4PZ 1.10369 0.88633 0.22533 0.22948 0.17455 0.70926 0.51896 0.52056 0.45777 0.52434 0.01457 0.14371 0.32728 -0.33977 -0.48539 0.42375 -0.04817 0.00163 0.00219 0.00168 0.00533 0.00550 0.00564 0.03661 0.02885 0.04139 0.05221 0.00181 0.00087 0.00079 0.00099 0.00079 0.00255 0.00153 1.10375 0.88638 0.22866 0.22709 0.16595 0.71552 0.52960 0.51722 0.43859 0.47066 0.01892 0.05409 0.31232 0.22493 -0.54951 0.61830 -0.01977 0.00158 0.00222 0.00182 0.00583 0.00542 0.00658 0.03791 0.03063 0.04998 0.05314 0.00176 0.00086 0.00076 0.00104 0.00081 0.00276 0.00149 1.10368 0.88639 0.23236 0.22636 0.17257 0.71962 0.51111 0.52693 0.44418 0.63104 0.17703 0.20993 0.36691 -0.29814 0.01480 -0.02254 0.02327 0.00159 0.00213 0.00089 0.00427 0.00528 0.00365 0.03192 0.00638 0.04346 0.02073 0.00150 0.00070 0.00085 0.00025 0.00093 0.00148 0.00151 1.10385 0.88627 0.25030 0.16990 0.18686 0.72069 0.54708 0.39840 0.47523 0.50913 0.06287 -0.25793 0.32426 0.12739 0.24331 0.07087 0.04291 0.00294 0.00252 0.00529 0.01023 0.00944 0.00352 0.03678 0.04645 0.06828 0.07875 0.00304 0.00097 0.00240 0.00372 0.00103 0.00706 0.00385 1.10366 0.88639 0.23159 0.22496 0.17676 0.71483 0.50822 0.52541 0.45306 0.67501 0.17691 0.23572 0.37477 -0.07185 -0.01697 0.01175 0.02431 0.00160 0.00218 0.00082 0.00451 0.00503 0.00395 0.03173 0.00623 0.04418 0.01875 0.00152 0.00071 0.00087 0.00022 0.00095 0.00139 0.00155 1.10368 0.88633 0.23162 0.22884 0.17150 0.71704 0.50651 0.53209 0.44135 0.66421 0.18426 0.22932 0.36320 -0.32925 -0.14728 0.02471 0.02836 0.00159 0.00228 0.00085 0.00444 0.00500 0.00385 0.03180 0.00654 0.04306 0.01875 0.00150 0.00070 0.00085 0.00022 0.00100 0.00139 0.00158 1.10387 0.88633 0.19208 0.23147 0.18145 0.72708 0.43721 0.51430 0.46807 0.45417 -0.13421 -0.01064 0.31572 0.05812 0.00947 0.11320 0.01503 0.00294 0.00507 0.00256 0.01079 0.00959 0.00418 0.04692 0.03172 0.07848 0.05929 0.00301 0.00214 0.00117 0.00210 0.00268 0.00714 0.00395 1.10379 0.88634 0.18908 0.23085 0.19362 0.71684 0.43135 0.51474 0.49250 0.44492 -0.12961 0.05613 0.32919 -0.48699 0.00256 0.19896 0.01098 0.00300 0.00521 0.00255 0.00980 0.00985 0.00095 0.04711 0.03124 0.07022 0.05998 0.00310 0.00215 0.00122 0.00197 0.00280 0.00692 0.00379 1.10387 0.88634 0.20122 0.22148 0.18164 0.72678 0.45361 0.49808 0.46825 0.42604 -0.12357 -0.03189 0.31341 0.13141 0.01848 0.13505 0.01409 0.00296 0.00490 0.00303 0.01044 0.00984 0.00393 0.04653 0.03490 0.07988 0.06141 0.00304 0.00203 0.00132 0.00166 0.00322 0.00731 0.00372 1.10386 0.88633 0.20054 0.22249 0.18257 0.72540 0.45243 0.49920 0.47051 0.44582 -0.10776 -0.02456 0.31700 0.05687 -0.02278 0.10405 0.01546 0.00294 0.00484 0.00275 0.01043 0.00999 0.00411 0.04599 0.03221 0.07984 0.05788 0.00302 0.00201 0.00131 0.00154 0.00323 0.00734 0.00376 1.07751 0.91778 0.42619 0.31661 0.41614 1.07432 0.85568 0.68151 0.84313 0.93776 0.62966 0.43033 0.61231 0.03261 -0.00110 -0.02344 -0.00159 0.00014 0.00000 0.00018 0.00044 0.00017 0.00166 0.00005 0.00432 0.00491 0.00346 0.00007 0.00001 0.00015 0.00011 0.00000 0.00017 0.00026 1.07751 0.91779 0.33630 0.40681 0.41563 1.07549 0.71405 0.82613 0.84249 0.92914 0.46440 0.58968 0.61177 0.01597 -0.02223 0.00487 0.00077 0.00015 0.00015 0.00003 0.00028 0.00033 0.00166 0.00361 0.00073 0.00407 0.00437 0.00007 0.00013 0.00004 0.00005 0.00007 0.00017 0.00026 1.07751 0.91778 0.33557 0.40569 0.41712 1.07576 0.71186 0.82414 0.84471 0.93243 0.46055 0.58535 0.61061 0.04748 -0.01494 0.00318 -0.00187 0.00015 0.00016 0.00004 0.00028 0.00035 0.00172 0.00366 0.00084 0.00402 0.00444 0.00007 0.00013 0.00004 0.00005 0.00007 0.00017 0.00027 1.07751 0.91779 0.34606 0.39678 0.41583 1.07562 0.72959 0.81009 0.84285 0.92933 0.48162 0.57216 0.61147 0.01108 -0.01982 0.00002 0.00096 0.00015 0.00014 0.00005 0.00022 0.00038 0.00166 0.00324 0.00111 0.00377 0.00469 0.00007 0.00012 0.00005 0.00003 0.00009 0.00017 0.00027 1.07751 0.91779 0.34643 0.39650 0.41581 1.07544 0.73011 0.80967 0.84275 0.92942 0.48255 0.57136 0.61184 0.01860 -0.01747 0.00108 0.00023 0.00015 0.00013 0.00005 0.00022 0.00039 0.00166 0.00323 0.00112 0.00374 0.00469 0.00007 0.00012 0.00005 0.00003 0.00009 0.00017 0.00027 0.51689 0.29257 0.04118 0.00360 0.01434 0.00565 0.51649 0.29472 0.04300 0.00347 0.01439 0.00587 0.51455 0.28245 0.03615 0.00368 0.01497 0.00554 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C C C F F F F F H H H 0.423366 -0.147267 -0.053037 -0.147678 -0.360734 0.038124 0.163544 0.552858 0.095575 0.199367 -0.241544 -0.222732 -0.249397 -0.215152 -0.225780 0.125760 0.122060 0.142666 -0.00000 1.25341802e-01 -5.22356412e-01 2.65891969e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3186 -1.3277 0.0000 1.3654 -96.3488 -76.5392 -80.6521 0.5530 0.0000 0.0000 -11.8355 7.9742 3.8613 0.5530 0.0000 0.0000 -15.8149 -4.5834 -0.0000 6.1849 6.1447 -0.0000 -3.3712 6.4095 0.0000 -0.0000 -2841.3280 -833.9763 -77.5966 -17.9257 0.0000 1.5451 0.0000 0.0000 -0.0000 -614.5236 -426.9567 -164.9929 -0.0000 -0.0000 -3.2361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -881.0300444 2.025E-9 7.389E-5 -8.3203339,5.3416135,2.9787205,2.5774397,-0.3719832,0.6928499 C01 [X(C10H3F5)] 0.0498017 -0.5254064 -0.1001734 -0.000083898 -0.000112684 -0.000028877 0.000030433 0.000181921 0.000038495 0.000124300 -0.000128108 -0.000015562 -0.000034857 0.000024309 0.000001654 -0.000113294 -0.000109392 -0.000030723 0.000171876 0.000084138 0.000030227 -0.000129327 0.000138187 0.000017021 0.000130446 -0.000112610 -0.000011889 0.000089746 0.000126267 0.000032283 -0.000149415 -0.000102588 -0.000031942 0.000007138 0.000004836 0.000001687 0.000043719 -0.000044590 -0.000005346 -0.000058685 0.000040509 0.000003345 -0.000028655 -0.000042345 -0.000010701 0.000039280 0.000032789 0.000009538 -0.000024742 0.000018601 0.000001742 0.000013561 0.000010376 0.000003142 -0.000027627 -0.000009616 -0.000004095 215.09901599999995 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0F0F0F0F0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0673,.6703,.1381;-.0659,-.705,-.1449;1.0975,-1.4938,-.2094;-1.0973,1.4495,.2007;-1.3429,-1.256,-.3548;1.3385,1.2323,.3497;2.3082,-.9299,-.0022;-2.3239,.909,-.0032;-2.433,-.4601,-.2831;2.43,.4395,.2787;-.996,2.7353,.4634;3.4095,-1.6479,-.0576;-3.4083,1.6444,.057;-3.6429,-.9401,-.4736;3.638,.9247,.4702;1.0364,-2.549,-.4233;-1.4654,-2.3046,-.5722;1.4504,2.2816,.5665;