Gaussian 09 GINC-KIMIK2064 CBGUSER 000186396 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 373.4895159999998 0 1 AuxInfo=1/0/N:18,19,11,14,10,21,20,22,12,13,16,15,17,2,1,3,4,5,7,6,8,9/E:(1,2)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s9s10;s4s10;s5s10;s9;s6s13;s7s12;s8s15s16;s14;s14;s1s19;s2s18;s3s20s21;s11;s11;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5181.inp" -scrdir="/scratch/" chk=000186396.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186396 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 35 35 35 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 2 3 4 5 6 7 8 9 9 10 10 10 11 11 12 13 14 14 15 16 18 18 19 19 20 21 20 21 22 12 13 15 16 17 11 14 11 12 13 23 24 16 15 18 19 17 17 21 25 20 26 22 22 1.7126 1.7149 1.7021 1.327 1.327 1.3283 1.3283 1.3248 1.4666 1.3694 1.4997 1.4067 1.4067 1.1066 1.1066 1.4043 1.4043 1.4017 1.4138 1.4026 1.4026 1.3981 1.0864 1.3875 1.0911 1.4078 1.3978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 9 9 9 10 10 23 4 4 10 5 5 10 9 9 18 6 6 13 7 7 12 8 8 15 14 14 21 14 14 20 1 1 19 2 2 18 3 3 20 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 12 13 13 10 23 24 23 24 24 10 16 16 10 15 15 18 19 19 13 17 17 12 17 17 15 16 16 21 25 25 20 26 26 19 22 22 18 22 22 20 21 21 118.0786 121.5139 121.5153 116.9442 102.7826 108.7147 108.7139 113.3416 113.3407 109.5788 119.6715 118.3063 122.0211 119.6717 118.306 122.0212 125.6001 112.4673 121.9325 120.1442 120.0681 119.7875 120.1441 120.0682 119.7875 120.2833 120.2835 119.4332 117.9265 122.3128 119.7607 118.2311 119.7906 121.9783 119.4908 119.1284 121.3807 118.9327 119.3594 121.7079 120.3811 120.7976 118.8213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 12 12 12 13 13 13 11 11 13 13 11 11 12 12 4 4 10 10 5 5 10 10 9 9 19 19 9 9 18 18 6 6 13 13 7 7 12 12 14 14 25 25 14 14 26 26 1 1 19 19 2 2 18 18 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 14 14 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 10 23 24 18 19 9 23 24 9 23 24 4 16 4 16 5 15 5 15 7 17 7 17 6 17 6 17 21 25 21 25 20 26 20 26 8 16 8 16 8 15 8 15 2 22 2 22 1 22 1 22 3 21 3 21 3 20 3 20 179.9989 59.6131 -59.6168 -0.0142 179.9878 89.0156 -153.8396 -28.1277 -89.0519 28.0929 153.8048 1.427 -178.963 179.579 -0.811 -1.4266 178.9632 -179.5786 0.8113 -0.0545 -179.8818 -179.6697 0.503 0.0539 179.8812 179.6692 -0.5035 -179.9971 0.0026 0.0008 -179.9996 179.9972 -0.0027 -0.0009 179.9992 -0.0625 179.9844 -179.8899 0.157 0.0627 -179.9842 179.8902 -0.1568 179.9997 -0.0003 0.0 -180.0 -179.9996 0.0006 0.0002 -179.9995 0.0 -179.9999 179.9998 -0.0002 0.0001 -180.0 -179.9999 0.0 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 3.00e-01 1.00e-07 1.00e-06 139 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59124 LenC2= 8854 LenP2D= 27718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.75D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00753 0.00811 0.01488 0.01980 0.02015 0.02017 0.02019 0.02029 0.02030 0.02042 0.02043 0.02044 0.02051 0.02056 0.02074 0.02087 0.02097 0.02100 0.02110 0.02116 0.02162 0.06743 0.07529 0.10843 0.13640 0.15837 0.16004 0.17508 0.22242 0.23570 0.23864 0.24890 0.24990 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25173 0.25687 0.27551 0.30784 0.32957 0.32964 0.33228 0.34296 0.34498 0.34905 0.35737 0.36778 0.41170 0.41327 0.41563 0.42028 0.44522 0.44614 0.44906 0.45145 0.45568 0.45959 0.46111 0.48892 0.51325 0.55409 0.57440 0.59902 0.60231 0.60608 RFO step: Lambda=-8.69474400D-07. 1 2 0.00146128 0.00000084 0.00000048 0.00000005 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 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 3.41650 3.42065 3.39945 2.63198 2.63211 2.62009 2.62010 2.61591 2.80129 2.64967 2.84684 2.66606 2.66607 2.08983 2.08999 2.66014 2.66018 2.67253 2.67443 2.66267 2.66270 2.66355 2.06302 2.65020 2.06395 2.68059 2.66679 2.03983 2.12045 2.12050 2.04193 1.86056 1.91146 1.91119 1.93052 1.93058 1.91861 2.08281 2.06748 2.13289 2.08282 2.06724 2.13311 2.17179 2.00724 2.10415 2.10748 2.09385 2.08185 2.10742 2.09368 2.08208 2.09442 2.09426 2.09450 2.07253 2.13778 2.07287 2.08132 2.08805 2.11381 2.05936 2.10017 2.12365 2.04926 2.10366 2.13027 2.11311 2.11563 2.05445 3.13902 1.04991 -1.05513 -0.00203 3.13993 1.55013 -2.65633 -0.52631 -1.56402 0.51271 2.64273 0.03167 -3.11425 -3.13619 0.00107 -0.03213 3.11436 3.13573 -0.00096 -0.00271 3.13848 -3.14001 0.00117 0.00271 -3.13812 3.13945 -0.00138 -3.14093 0.00041 0.00027 -3.14157 3.14125 -0.00022 0.00001 -3.14146 0.00137 -3.13717 -3.14098 0.00367 -0.00092 3.13762 3.14108 -0.00357 3.14081 -0.00045 -0.00054 3.14139 3.14148 -0.00014 -0.00024 3.14133 -0.00019 3.14155 3.14142 -0.00002 0.00082 -3.14092 -3.14113 0.00032 0.00002 0.00006 -0.00029 0.00007 0.00008 -0.00032 -0.00032 -0.00021 0.00008 0.00013 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00004 0.00011 -0.00003 0.00005 0.00006 0.00004 -0.00004 0.00006 -0.00001 -0.00001 -0.00001 0.00024 0.00001 0.00004 -0.00005 0.00008 0.00001 0.00001 -0.00005 -0.00005 0.00001 -0.00002 -0.00004 0.00006 -0.00001 -0.00005 0.00006 0.00007 -0.00006 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00004 -0.00002 -0.00006 0.00008 0.00001 -0.00004 0.00003 0.00002 0.00004 -0.00005 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00010 0.00001 0.00007 0.00007 -0.00002 -0.00002 0.00001 -0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00008 -0.00003 -0.00008 0.00004 0.00005 -0.00009 -0.00008 0.00002 0.00002 -0.00001 -0.00001 0.00004 -0.00004 -0.00002 0.00007 -0.00004 -0.00003 0.00007 -0.00009 -0.00001 0.00010 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00010 0.00001 0.00009 -0.00009 0.00006 0.00003 -0.00007 0.00001 0.00006 -0.00007 -0.00002 0.00008 0.00003 0.00001 -0.00004 0.00000 0.00004 -0.00004 -0.00001 -0.00002 -0.00008 -0.00010 -0.00006 -0.00011 -0.00013 -0.00009 -0.00005 -0.00006 -0.00002 -0.00003 0.00005 0.00006 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00019 -0.00097 0.00012 0.00016 -0.00066 -0.00066 -0.00043 0.00018 0.00020 -0.00019 -0.00002 -0.00004 -0.00002 0.00000 0.00004 0.00006 0.00019 -0.00007 0.00012 0.00014 0.00006 -0.00013 0.00012 -0.00005 -0.00011 -0.00006 0.00082 0.00010 0.00023 -0.00033 0.00029 0.00036 0.00028 -0.00042 -0.00041 -0.00007 -0.00012 -0.00018 0.00030 -0.00008 -0.00022 0.00030 0.00013 -0.00024 0.00012 -0.00002 0.00015 -0.00013 -0.00002 0.00015 -0.00013 0.00001 0.00000 -0.00001 -0.00012 -0.00008 0.00020 -0.00029 0.00002 0.00027 -0.00014 -0.00025 0.00039 -0.00001 -0.00018 0.00018 0.00010 0.00018 -0.00028 0.00044 0.00058 0.00027 -0.00018 -0.00008 -0.00154 -0.00117 -0.00183 -0.00149 -0.00112 -0.00178 0.00045 0.00037 0.00041 0.00033 -0.00038 -0.00036 -0.00034 -0.00032 -0.00012 -0.00024 -0.00004 -0.00016 0.00003 0.00017 0.00001 0.00014 0.00009 0.00001 -0.00001 -0.00009 -0.00009 -0.00009 0.00001 0.00001 0.00016 0.00017 0.00002 0.00004 -0.00014 -0.00015 -0.00001 -0.00003 -0.00002 0.00002 0.00006 0.00009 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00016 0.00028 -0.00096 0.00020 0.00023 -0.00068 -0.00068 -0.00042 0.00012 0.00019 -0.00022 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00003 0.00017 -0.00006 0.00011 0.00013 0.00003 -0.00015 0.00013 -0.00007 -0.00019 -0.00009 0.00073 0.00015 0.00028 -0.00042 0.00022 0.00038 0.00030 -0.00043 -0.00042 -0.00003 -0.00017 -0.00020 0.00037 -0.00012 -0.00025 0.00037 0.00004 -0.00025 0.00021 -0.00002 0.00017 -0.00015 -0.00001 0.00016 -0.00015 0.00001 0.00001 -0.00001 -0.00023 -0.00007 0.00030 -0.00038 0.00008 0.00030 -0.00021 -0.00023 0.00045 -0.00007 -0.00019 0.00027 0.00013 0.00019 -0.00032 0.00044 0.00062 0.00023 -0.00019 -0.00010 -0.00162 -0.00127 -0.00188 -0.00160 -0.00125 -0.00186 0.00040 0.00031 0.00039 0.00030 -0.00033 -0.00030 -0.00032 -0.00029 -0.00013 -0.00022 -0.00004 -0.00014 0.00004 0.00014 0.00001 0.00011 0.00008 0.00000 -0.00002 -0.00009 -0.00008 -0.00008 0.00001 0.00001 0.00013 0.00017 0.00003 0.00007 -0.00011 -0.00015 -0.00001 -0.00005 -0.00001 0.00002 0.00006 0.00009 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 3.41667 3.42094 3.39849 2.63217 2.63234 2.61941 2.61942 2.61549 2.80142 2.64986 2.84662 2.66604 2.66603 2.08981 2.08999 2.66015 2.66021 2.67269 2.67437 2.66279 2.66283 2.66358 2.06287 2.65033 2.06388 2.68040 2.66669 2.04057 2.12060 2.12078 2.04150 1.86078 1.91184 1.91149 1.93009 1.93016 1.91859 2.08264 2.06728 2.13326 2.08270 2.06699 2.13348 2.17184 2.00699 2.10436 2.10746 2.09402 2.08170 2.10740 2.09384 2.08194 2.09443 2.09427 2.09449 2.07231 2.13771 2.07317 2.08094 2.08814 2.11411 2.05915 2.09994 2.12410 2.04919 2.10346 2.13053 2.11324 2.11582 2.05413 3.13946 1.05054 -1.05490 -0.00222 3.13984 1.54850 -2.65761 -0.52819 -1.56562 0.51146 2.64087 0.03206 -3.11394 -3.13581 0.00137 -0.03246 3.11406 3.13541 -0.00125 -0.00284 3.13825 -3.14005 0.00104 0.00275 -3.13798 3.13946 -0.00127 -3.14085 0.00041 0.00026 3.14152 3.14117 -0.00030 0.00002 -3.14145 0.00149 -3.13700 -3.14095 0.00374 -0.00103 3.13747 3.14107 -0.00362 3.14079 -0.00043 -0.00048 3.14148 3.14147 -0.00014 -0.00025 3.14133 -0.00017 3.14156 3.14144 -0.00002 0.00083 -3.14090 -3.14115 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000064 0.005247 0.001461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.162295e-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 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 7 8 9 9 10 10 10 11 11 12 13 14 14 15 16 18 18 19 19 20 21 20 21 22 12 13 15 16 17 11 14 11 12 13 23 24 16 15 18 19 17 17 21 25 20 26 22 22 1.8079 1.8101 1.7989 1.3928 1.3929 1.3865 1.3865 1.3843 1.4824 1.4021 1.5065 1.4108 1.4108 1.1059 1.106 1.4077 1.4077 1.4142 1.4152 1.409 1.409 1.4095 1.0917 1.4024 1.0922 1.4185 1.4112 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0001|-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 11 11 11 12 9 9 9 10 10 23 4 4 10 5 5 10 9 9 18 6 6 13 7 7 12 8 8 15 14 14 21 14 14 20 1 1 19 2 2 18 3 3 20 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 12 13 13 10 23 24 23 24 24 10 16 16 10 15 15 18 19 19 13 17 17 12 17 17 15 16 16 21 25 25 20 26 26 19 22 22 18 22 22 20 21 21 116.8739 121.493 121.4957 116.9937 106.6023 109.5187 109.5029 110.6104 110.6143 109.9284 119.3362 118.4578 122.2056 119.337 118.4441 122.2183 124.4346 115.0064 120.559 120.7499 119.9687 119.2814 120.7462 119.9592 119.2947 120.0013 119.9924 120.006 118.7474 122.486 118.7666 119.2509 119.6367 121.1124 117.9926 120.3312 121.6762 117.4139 120.5307 122.0554 121.0724 121.2165 117.7111 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 14 14 14 11 11 12 12 12 13 13 13 11 11 13 13 11 11 12 12 4 4 10 10 5 5 10 10 9 9 19 19 9 9 18 18 6 6 13 13 7 7 12 12 14 14 25 25 14 14 26 26 1 1 19 19 2 2 18 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 11 14 14 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 10 23 24 18 19 9 23 24 9 23 24 4 16 4 16 5 15 5 15 7 17 7 17 6 17 6 17 21 25 21 25 20 26 20 26 8 16 8 16 8 15 8 15 2 22 2 22 1 22 1 22 3 21 3 21 3 20 3 179.8526 60.1555 -60.4543 -0.1162 179.9048 88.8156 -152.1966 -30.1552 -89.6116 29.3761 151.4175 1.8143 -178.4336 -179.6907 0.0614 -1.8409 178.4397 179.6642 -0.0553 -0.1553 179.8214 -179.9095 0.0673 0.1553 -179.8011 179.8771 -0.0793 -179.9622 0.0232 0.0157 180.0011 179.9804 -0.0125 0.0005 -179.9924 0.0785 -179.7463 -179.9648 0.2104 -0.0525 179.7723 179.9706 -0.2046 179.9549 -0.0255 -0.0311 179.9885 179.9935 -0.0079 -0.0137 179.985 -0.011 179.9973 179.9904 -0.0013 0.0469 -179.9615 -179.9733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 373.4895159999998 AuxInfo=1/0/N:18,19,11,14,10,21,20,22,12,13,16,15,17,2,1,3,4,5,7,6,8,9/E:(1,2)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s9s10;s4s10;s5s10;s9;s6s13;s7s12;s8s15s16;s14;s14;s1s19;s2s18;s3s20s21;s11;s11;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.378473 0.000000 3.102406 3.110282 0.000000 7.687850 7.365337 8.509541 0.000000 7.689259 7.364996 8.510116 4.723689 0.000000 9.632262 9.956886 10.928508 5.444466 2.700614 0.000000 9.631126 9.957141 10.928056 2.700618 5.444469 4.731238 0.000000 10.482766 11.045310 11.972938 4.710544 4.710540 2.736212 2.736218 0.000000 4.991631 5.150510 5.853992 3.358187 3.358858 5.370452 5.370029 6.146122 0.000000 7.260226 6.880917 8.093356 2.363821 2.363826 3.663133 3.663134 4.171886 2.318051 0.000000 6.352984 5.384372 6.769501 2.850403 2.850440 4.904600 4.904582 5.671402 1.466614 1.499705 0.000000 7.850123 7.708018 8.836751 1.326955 3.617827 4.117746 2.368519 3.639528 3.158455 1.406695 2.536402 0.000000 7.850825 7.707850 8.837032 3.617823 1.326957 2.368519 4.117746 3.639526 3.158815 1.406694 2.536419 2.398093 0.000000 3.986636 3.977725 4.491767 4.387527 4.388157 6.627085 6.626665 7.514384 1.369397 3.619546 2.432452 4.430713 4.431028 0.000000 8.895859 9.096756 10.125991 4.116140 2.345200 1.328330 3.636674 2.365701 4.370951 2.458775 3.835560 2.789462 1.404268 5.696892 0.000000 8.895232 9.096900 10.125743 2.345203 4.116142 3.636673 1.328330 2.365702 4.370687 2.458777 3.835550 1.404269 2.789463 5.696643 2.422396 0.000000 9.377586 9.722065 10.716548 3.625645 3.625645 2.366151 2.366152 1.324832 4.869101 2.847056 4.346581 2.428207 2.428207 6.238296 1.402594 1.402593 0.000000 4.524184 2.686120 4.006887 5.012052 5.012065 7.465470 7.465462 8.444866 2.464695 4.328978 2.879801 5.187184 5.187189 1.401689 6.543726 6.543723 7.130517 0.000000 2.682838 4.519328 3.998113 5.233014 5.234196 7.272684 7.271826 8.115174 2.313795 4.608239 3.677256 5.288388 5.288981 1.413754 6.420941 6.420445 6.921173 2.461644 0.000000 1.712592 3.994097 2.702391 6.429106 6.430158 8.590225 8.589430 9.502239 3.593792 5.911662 4.832228 6.600198 6.600718 2.404073 7.774246 7.773799 8.302499 2.811648 1.387486 0.000000 3.987610 1.714896 2.699542 6.260747 6.260872 8.758757 8.758668 9.788340 3.695891 5.708055 4.274833 6.528345 6.528403 2.398936 7.881901 7.881852 8.482614 1.398068 2.804445 2.415190 0.000000 2.694822 2.691715 1.702121 6.893261 6.893854 9.277437 9.276993 10.280213 4.152839 6.394937 5.094171 7.154533 7.154823 2.789648 8.439907 8.439659 9.018100 2.441878 2.437474 1.407801 1.397823 0.000000 6.605068 5.086453 6.721321 3.876900 2.547102 4.981832 5.777109 6.199500 2.101654 2.188315 1.106587 3.435834 2.732777 2.712826 4.120142 4.621301 4.896848 2.821677 4.013851 5.026525 4.161707 5.107967 0.000000 6.604915 5.086736 6.721368 2.547297 3.876761 5.776995 4.981919 6.199476 2.101642 2.188302 1.106585 2.732860 3.435741 2.712837 4.621220 4.120189 4.896826 2.821898 4.013726 5.026446 4.161876 5.108007 1.808246 0.000000 5.610388 2.822630 4.854218 4.822598 4.822071 7.298189 7.298542 8.279238 2.786437 4.107908 2.610258 4.989768 4.989506 2.184735 6.363549 6.363757 6.954537 1.086421 3.455405 3.897937 2.154714 3.418546 2.365200 2.365633 0.000000 2.864722 5.610213 4.874712 5.175934 5.177533 6.894729 6.893517 7.620461 2.499558 4.563541 3.965760 5.123217 5.124038 2.173022 6.085572 6.084872 6.515948 3.440884 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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 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|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 -100.72760 -100.72439 -100.72436 -24.33734 -24.33303 -24.33303 -24.33217 -24.33217 -18.82442 -10.04896 -10.04449 -10.04447 -10.04234 -10.04233 -10.00234 -9.99655 -9.98940 -9.98692 -9.98119 -9.97738 -9.93864 -9.93246 -9.20878 -9.20572 -9.20561 -7.03437 -7.03146 -7.03122 -7.02064 -7.01972 -7.01750 -7.01746 -7.01652 -7.01650 -1.20457 -1.19811 -1.19399 -1.18409 -1.18045 -1.01710 -0.88270 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2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22403 0.97453 1.00963 1.09176 0.92050 1.79944 1.80216 1.78723 0.22692 0.22744 0.22802 0.88909 0.91524 0.73280 0.83880 0.95040 0.59538 0.74382 1.22403 0.97457 1.00952 1.09169 0.92064 1.79846 1.80220 1.78815 0.22702 0.22745 0.22798 0.87623 0.91563 0.74401 0.81881 0.95123 0.61849 0.74382 1.22403 0.97458 1.00939 1.09341 0.91071 1.78220 1.80233 1.80436 0.22839 0.22736 0.22649 0.66943 0.91830 0.95248 0.49026 0.94639 0.90806 1.13093 0.86133 1.02712 0.90574 1.36322 1.18603 1.39546 0.44404 0.33144 0.47968 1.13093 0.86133 1.02712 0.90574 1.36437 1.19395 1.38639 0.44467 0.33583 0.47467 1.13094 0.86132 1.02819 0.90922 1.36016 1.17970 1.39967 0.43820 0.33905 0.47980 1.13094 0.86132 1.02819 0.90922 1.36135 1.18817 1.39002 0.43885 0.34365 0.47456 1.13094 0.86131 1.02887 0.90875 1.14243 1.43721 1.35964 0.31811 0.47519 0.45741 1.13232 0.85931 0.94698 0.89919 1.00767 1.31296 1.12290 0.20027 0.46266 0.30728 1.17422 0.81393 0.74382 0.41294 0.90059 0.89663 0.84695 -0.05400 -0.16112 0.21228 1.17433 0.81411 0.74049 0.71274 0.82184 1.00156 0.79471 0.05895 0.22263 0.08213 1.17430 0.81393 0.77256 0.28665 0.89470 0.77871 0.88670 0.05541 0.02885 0.17248 1.17430 0.81393 0.77256 0.28667 0.89565 0.78520 0.87924 0.05532 0.02836 0.17319 1.17440 0.81404 0.78054 0.25668 0.77598 0.81851 0.96537 -0.05448 0.18778 -0.15526 1.17423 0.81405 0.76774 0.26778 0.90182 0.76868 0.91425 0.11152 0.03991 0.19549 1.17423 0.81405 0.76775 0.26776 0.90267 0.77484 0.90722 0.11175 0.04204 0.19311 1.17425 0.81405 0.77009 0.27397 0.74168 0.96191 0.87283 0.04259 0.06094 0.17865 1.17423 0.81412 0.74270 0.50163 0.90159 0.83715 0.93414 -0.03048 0.26713 0.18834 1.17428 0.81407 0.74658 0.53971 0.90779 0.81161 0.93267 0.08863 0.22195 0.18770 1.17433 0.81391 0.74851 0.60621 0.93494 0.84569 0.83035 -0.02655 0.24778 -0.11263 1.17432 0.81387 0.74257 0.65381 0.92243 0.84983 0.83745 -0.02224 0.23981 -0.13524 1.17422 0.81393 0.73492 0.64215 0.81133 0.89544 0.93372 -0.03721 0.24378 -0.05640 0.50984 0.24565 0.50983 0.24565 0.51434 0.20377 0.50667 0.20672 1.6040 -0.0940 -1.9514 2.5277 -165.8142 -151.3843 -137.7795 -0.0851 -2.6399 0.6307 -14.1549 0.2750 13.8799 -0.0851 -2.6399 0.6307 395.4028 -3.8305 -20.2391 101.2931 -2.3441 -24.2914 132.9455 -1.2209 -7.1629 1.5030 -13993.8101 -1065.4876 -1545.5606 9.2577 -141.2484 12.4813 -10.3363 -25.9604 -11.4036 -2481.8104 -2498.1576 -431.7246 -0.5163 -18.2771 5.5374 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 0 373.4895159999998 AuxInfo=1/0/N:18,19,11,14,10,21,20,22,12,13,16,15,17,2,1,3,4,5,7,6,8,9/E:(1,2)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s9s10;s4s10;s5s10;s9;s6s13;s7s12;s8s15s16;s14;s14;s1s19;s2s18;s3s20s21;s11;s11;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.603738 0.000000 3.260026 3.263145 0.000000 7.910825 7.381738 8.700669 0.000000 7.932462 7.367068 8.704309 4.838327 0.000000 10.028723 10.037105 11.257294 5.581591 2.780227 0.000000 10.011534 10.047960 11.254492 2.780386 5.581380 4.841111 0.000000 10.918173 11.141105 12.336690 4.825223 4.825224 2.793786 2.793415 0.000000 5.126572 5.250007 6.036237 3.433995 3.448218 5.521661 5.512713 6.302130 0.000000 7.496666 6.907845 8.302480 2.419845 2.419920 3.730799 3.730654 4.233539 2.396476 0.000000 6.484817 5.402766 6.909181 2.881298 2.881420 4.973897 4.973801 5.739706 1.482380 1.506482 0.000000 8.122091 7.742506 9.071447 1.392782 3.685115 4.188966 2.428901 3.697474 3.241565 1.410818 2.545675 0.000000 8.132392 7.735556 9.073088 3.685044 1.392852 2.428961 4.188689 3.697442 3.248917 1.410823 2.545712 2.405764 0.000000 4.083414 4.080273 4.637901 4.468329 4.477736 6.803232 6.797005 7.703694 1.402144 3.707437 2.458161 4.531963 4.536457 0.000000 9.232271 9.131379 10.399530 4.195114 2.406132 1.386491 3.706381 2.419124 4.471497 2.467742 3.849660 2.802479 1.407708 5.821071 0.000000 9.222940 9.137296 10.397988 2.406227 4.194899 3.706456 1.386495 2.419027 4.465938 2.467568 3.849518 1.407688 2.802198 5.817399 2.440592 0.000000 9.729338 9.756888 11.001102 3.693360 3.693207 2.420634 2.420533 1.384282 4.966267 2.849257 4.355459 2.430643 2.430484 6.363309 1.409027 1.409040 0.000000 4.627183 2.759097 4.126450 5.035874 5.032092 7.564562 7.567099 8.555577 2.491723 4.355721 2.876155 5.224529 5.222667 1.414240 6.591426 6.592834 7.177951 0.000000 2.759627 4.621389 4.121142 5.378148 5.396667 7.561277 7.547995 8.430713 2.376261 4.764861 3.730523 5.473081 5.481969 1.415249 6.654434 6.646876 7.163482 2.457281 0.000000 1.807935 4.106880 2.807544 6.569599 6.584167 8.882527 8.871684 9.826803 3.670846 6.063974 4.888161 6.783378 6.790247 2.430927 8.008432 8.002407 8.548102 2.819566 1.402427 0.000000 4.101416 1.810131 2.803390 6.300534 6.296883 8.889983 8.892600 9.937814 3.747789 5.756877 4.284686 6.591806 6.590015 2.429845 7.961635 7.963055 8.565041 1.409491 2.811733 2.421858 0.000000 2.805530 2.804176 1.798914 6.998286 7.003226 9.508787 9.505147 10.539205 4.237837 6.512877 5.143499 7.295996 7.298251 2.838987 8.616079 8.614044 9.202222 2.467695 2.463385 1.418509 1.411203 0.000000 6.735756 5.090219 6.850666 3.890465 2.518113 5.000650 5.814335 6.223763 2.125065 2.159950 1.105889 3.413669 2.698185 2.744422 4.088464 4.599021 4.863198 2.822854 4.062400 5.076418 4.169172 5.151594 0.000000 6.735825 5.097505 6.854187 2.524663 3.886345 5.811795 5.004227 6.224055 2.124930 2.160064 1.105975 2.701342 3.411462 2.746367 4.597611 4.090668 4.863515 2.828356 4.062622 5.077742 4.174401 5.154942 1.811061 0.000000 5.718581 2.843540 4.961470 4.801735 4.788307 7.323103 7.331945 8.309952 2.803367 4.082128 2.587065 4.968684 4.962244 2.202354 6.338976 6.344021 6.926772 1.091704 3.460757 3.910768 2.158589 3.440715 2.346529 2.354687 0.000000 2.891985 5.713381 4.985275 5.375934 5.403018 7.266216 7.245976 8.026215 2.568242 4.775933 4.046568 5.372285 5.385567 2.173602 6.402107 6.390627 6.846152 3.442194 1.092196 2.177759 3.903890 3.455796 4.510286 4.508787 4.362978 0.000000 0.4219483 0.0758876 0.0740648 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59124 LenC2= 8770 LenP2D= 27321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.73D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2450.67295597665 -2450.69114722782 -0.018191251178 -2450.82782839942 -0.136681171594 -2450.81354901532 0.014279384102 -2450.86778969066 -0.054240675339 -2450.87783462878 -0.010044938124 -2450.87804548114 -0.000210852359 -2450.87806590714 -0.000020426003 -2450.87807019799 -0.000004290844 -2450.87821181809 -0.000141620103 -2450.87821488412 -0.000003066033 -2450.87821397437 0.000000909754 -2450.87821515974 -0.000001185372 -2450.87821517326 -0.000000013521 -2450.87821517382 -0.000000000562 -2450.87821517385 -0.000000000024 -2450.87821517386 -0.000000000011 -2450.87821517 17 2.444013329914e+03 -1.007738013345e+04 3.043666436644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212138 IEndB= 212138 NGot= 402653184 MDV= 402521443 LenX= 402521443 LenY= 402457498 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. Integral accuracy reduced to 1.0D-05 until final iterations. 6.31053376e-01 -3.69629790e-02 -7.67737101e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 17 9 9 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.019596929 0.002052191 0.043993012 -0.021233292 -0.001900580 -0.042224889 -0.052378524 0.000173693 0.001107597 -0.024887255 -0.048898845 -0.007712748 -0.024686009 0.048088913 -0.012262570 0.023974908 0.044455800 0.007303076 0.023781829 -0.043675554 0.011426972 0.047799779 0.000755874 0.018650238 0.013802627 0.000150942 0.003959422 0.007259998 -0.000393696 -0.007966191 -0.001899427 0.000114291 0.002048740 0.018612970 0.042534506 0.004502353 0.018452961 -0.042037223 0.008469731 -0.008368346 0.000574112 0.011657876 -0.020497545 -0.035353084 -0.005677304 -0.020368014 0.034776105 -0.008987224 -0.041680131 -0.000666021 -0.016412318 0.006046301 -0.000017776 -0.000115920 0.003224652 -0.000218801 -0.004393726 0.014419648 -0.001129706 -0.023897437 0.015976501 0.001036780 0.023058937 0.032325441 -0.000098621 -0.000497182 0.004110802 0.000157231 -0.001190443 0.004150711 -0.000301921 -0.001215613 0.001187976 -0.000180648 -0.003585877 0.000468369 0.000002038 -0.000038512 0.052378524 0.020978352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2450.90917974657 -2450.90919904887 -0.000019302297 -2450.90919730014 0.000001748731 -2450.90919970857 -0.000002408433 -2450.90919975008 -0.000000041506 -2450.90919975938 -0.000000009300 -2450.90919976031 -0.000000000931 -2450.90919976039 -0.000000000078 -2450.90919976033 0.000000000060 -2450.90919976 9 2.442378694682e+03 -9.978473236223e+03 2.995145964137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212138 IEndB= 212138 NGot= 402653184 MDV= 402521443 LenX= 402521443 LenY= 402457498 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 /mnt/data/applications/G09/g09/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 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 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 -100.728694 -100.726477 -100.726038 -24.337283 -24.333666 -24.333639 -24.333552 -24.333484 -18.833068 -10.063716 -10.058703 -10.058660 -10.058153 -10.058133 -10.009565 -10.008357 -10.004249 -10.002494 -9.998707 -9.994278 -9.950495 -9.945322 -9.207589 -9.205277 -9.204941 -7.033830 -7.031800 -7.031226 -7.019501 -7.018864 -7.017089 -7.016859 -7.016329 -7.016157 -1.178866 -1.172177 -1.167989 -1.160491 -1.157769 -1.009369 -0.871888 -0.862185 -0.816659 -0.797022 -0.784783 -0.769762 -0.752931 -0.710700 -0.698221 -0.676395 -0.634235 -0.624751 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15.956198 15.955794 15.955687 15.957831 15.956899 15.955799 15.956132 15.955494 15.952809 15.953631 15.953453 21.398281 21.398435 21.398244 20.478641 20.478425 20.478554 20.497899 20.498222 20.498151 20.497870 20.498640 20.498308 3.526549 3.589190 3.659102 3.747293 3.798973 2.517720 1.743879 1.926898 2.530786 2.315594 2.426313 2.333025 2.192331 2.038751 2.143883 2.092371 2.216204 2.030546 1.875409 1.942103 1.557769 2.604760 2.898859 1.568504 2.774658 2.573102 2.457785 1.608348 1.721215 1.838951 2.357977 1.934733 1.550003 2.514340 2.011887 2.969873 1.727023 3.054950 1.217015 3.263871 3.228929 2.059272 3.254349 2.485186 2.339163 3.006449 1.586047 2.484508 1.743300 2.261512 2.282880 2.267847 2.415004 2.060224 2.195928 2.622127 2.256104 1.802370 1.942156 2.000423 2.115686 2.983474 1.795421 2.518943 1.836396 2.860864 2.769942 2.864048 2.859471 2.532070 2.178804 1.954643 3.498759 1.757266 3.023629 1.845874 1.963812 1.596554 2.388861 1.673902 1.166687 1.959497 1.464194 1.747177 1.542691 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34.922269 57.403328 57.406915 57.404957 57.406586 57.404694 57.406079 57.403570 57.395092 57.388728 57.394893 57.397450 57.385887 57.384844 105.841468 135.439842 135.437104 135.435674 135.431978 135.428941 561.792625 561.994043 562.082534 2.442378694682D+03 PT1529.700S Mon Oct 9 14:12:34 2017 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 Cl Cl Cl F F F F F O C C C C C C C C C C C C C H H H H 0.042793 0.040082 0.088000 -0.124998 -0.125002 -0.126255 -0.126262 -0.119876 -0.251558 0.213759 -0.423504 0.135722 0.135571 0.436429 0.044538 0.044590 0.109029 -0.330552 -0.424988 -0.062528 -0.076613 -0.155906 0.244512 0.244521 0.281888 0.286610 0.00000 -24.33364 -24.33355 -24.33348 -18.83307 -10.06372 -10.05870 -10.05866 -10.05815 -10.05813 -10.00956 -10.00836 -10.00425 -10.00249 -9.99871 -9.99428 -9.95049 -9.94532 -9.20759 -9.20528 -9.20494 -7.03383 -7.03180 -7.03123 -7.01950 -7.01886 -7.01709 -7.01686 -7.01633 -7.01616 -1.17887 -1.17218 -1.16799 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74385 1.22400 0.97488 1.00990 1.09439 0.92419 1.79852 1.80248 1.78621 0.22733 0.22768 0.22854 0.87300 0.91617 0.71394 0.85272 0.96668 0.63236 0.74385 1.22400 0.97492 1.00979 1.09381 0.92508 1.79965 1.80250 1.78507 0.22728 0.22769 0.22868 0.88696 0.91629 0.69881 0.87331 0.96780 0.61658 0.74385 1.22399 0.97500 1.00958 1.09698 0.91493 1.78028 1.80264 1.80419 0.22905 0.22758 0.22676 0.63804 0.91919 0.94706 0.52600 0.96171 0.93052 1.13100 0.86128 1.03021 0.91576 1.35228 1.16312 1.39724 0.45146 0.35481 0.49039 1.13100 0.86128 1.03019 0.91579 1.35401 1.17112 1.38752 0.45232 0.35852 0.48597 1.13101 0.86126 1.03158 0.91769 1.34878 1.15885 1.40188 0.44270 0.35741 0.48875 1.13101 0.86126 1.03158 0.91769 1.35060 1.16694 1.39199 0.44350 0.36103 0.48434 1.13101 0.86126 1.03196 0.91797 1.10413 1.43608 1.36885 0.33241 0.47965 0.47383 1.13238 0.85928 0.94947 0.91020 0.98756 1.31625 1.11400 0.21247 0.46398 0.31370 1.17425 0.81394 0.74563 0.41688 0.90536 0.88883 0.83902 -0.07174 -0.16666 0.22306 1.17434 0.81413 0.73930 0.71065 0.81656 1.00502 0.79090 0.05440 0.20634 0.08536 1.17440 0.81392 0.76963 0.34311 0.88103 0.76296 0.87585 0.04464 0.02151 0.18006 1.17440 0.81392 0.76958 0.34359 0.88241 0.76861 0.86875 0.04547 0.02193 0.18075 1.17445 0.81407 0.77868 0.27958 0.76492 0.81684 0.95574 -0.04885 0.19213 -0.14549 1.17432 0.81405 0.76540 0.31107 0.88756 0.75584 0.90183 0.09466 0.03463 0.19738 1.17432 0.81405 0.76542 0.31107 0.88877 0.76119 0.89524 0.09460 0.03664 0.19534 1.17435 0.81405 0.76789 0.32365 0.71923 0.94786 0.86834 0.03265 0.03693 0.18773 1.17426 0.81413 0.74505 0.51236 0.89778 0.82592 0.93132 -0.04762 0.26588 0.17276 1.17430 0.81409 0.74801 0.54663 0.89766 0.80553 0.93960 0.06831 0.22377 0.18430 1.17446 0.81395 0.74406 0.65153 0.90635 0.83543 0.80368 -0.03532 0.24723 -0.10930 1.17445 0.81390 0.73830 0.70476 0.90999 0.83779 0.79623 -0.04492 0.24031 -0.11825 1.17436 0.81398 0.73046 0.69914 0.77800 0.87713 0.91623 -0.02962 0.24142 -0.07721 0.50930 0.24648 0.50924 0.24656 0.51149 0.20492 0.50519 0.20627 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 Cl Cl Cl F F F F F O C C C C C C C C C C C C C H H H H 0.003172 -0.002044 0.042657 -0.147551 -0.147734 -0.139929 -0.139952 -0.137152 -0.259281 0.231424 -0.396990 0.132902 0.130604 0.417942 0.063264 0.063359 0.127320 -0.291830 -0.402209 -0.032071 -0.052562 -0.123896 0.244216 0.244208 0.283592 0.288543 0.00000 6.88925088e-01 -3.55673418e-02 -7.12512355e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7511 -0.0904 -1.8110 2.5208 -171.0214 -153.4599 -138.9774 -0.1113 -3.1572 0.7305 -16.5352 1.0263 15.5089 -0.1113 -3.1572 0.7305 404.5787 -3.4782 -6.3248 101.0001 -2.3528 -18.5773 138.3613 -1.1323 -2.5805 1.9348 -14862.7296 -1111.1062 -1603.3654 10.9360 -118.5776 14.5706 -4.7450 -13.0764 -6.2690 -2622.9254 -2625.2823 -450.2400 2.7395 -9.0737 5.6817 0 -2450.9091998 5.027E-9 1.195E-4 -12.2935123,0.7630591,11.5304532,-0.0827483,-2.3473145,0.5431189 C01 [X(C13H4Cl3F5O1)] 0.6889251 -0.0355673 -0.7125124 @ -0.000022289 -0.000003274 0.000008051 -0.000036548 -0.000001145 -0.000049972 0.000292907 -0.000002099 0.000009397 -0.000021108 -0.000060091 -0.000015685 -0.000025453 0.000078949 -0.000017894 -0.000164979 -0.000271756 -0.000036236 -0.000161715 0.000269489 -0.000066082 -0.000205046 -0.000001762 -0.000057800 -0.000000679 -0.000000685 -0.000018924 -0.000102647 0.000016809 -0.000094941 0.000068431 -0.000000674 0.000102128 0.000032769 0.000139850 0.000017078 0.000036636 -0.000170118 0.000004169 -0.000098630 -0.000006795 0.000117657 0.000191308 0.000381093 0.000061284 0.000178316 -0.000375541 0.000093254 0.000226843 0.000008485 0.000065239 -0.000029556 -0.000006846 -0.000132740 0.000083534 0.000001623 0.000071754 0.000028691 -0.000005816 -0.000130267 0.000048290 0.000003016 0.000091964 -0.000402888 0.000000698 -0.000012914 0.000043159 -0.000002166 -0.000006414 0.000039616 0.000007287 -0.000026684 -0.000010869 0.000005103 0.000041164 0.000011907 -0.000003633 -0.000016584 373.4895159999998 AuxInfo=1/0/N:18,19,11,14,10,21,20,22,12,13,16,15,17,2,1,3,4,5,7,6,8,9/E:(1,2)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s9s10;s4s10;s5s10;s9;s6s13;s7s12;s8s15s16;s14;s14;s1s19;s2s18;s3s20s21;s11;s11;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000186396 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H4Cl3F5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 373.4895159999998 0 1 AuxInfo=1/0/N:18,19,11,14,10,21,20,22,12,13,16,15,17,2,1,3,4,5,7,6,8,9/E:(1,2)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s9s10;s4s10;s5s10;s9;s6s13;s7s12;s8s15s16;s14;s14;s1s19;s2s18;s3s20s21;s11;s11;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5609.inp" -scrdir="/scratch/" chk=000186396-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186396 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 35 35 35 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000120 0.011164 0.004806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.133197e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2090.0393598491 252 580 252 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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 0 373.4895159999998 AuxInfo=1/0/N:18,19,11,14,10,21,20,22,12,13,16,15,17,2,1,3,4,5,7,6,8,9/E:(1,2)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s9s10;s4s10;s5s10;s9;s6s13;s7s12;s8s15s16;s14;s14;s1s19;s2s18;s3s20s21;s11;s11;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.603738 0.000000 3.260026 3.263144 0.000000 7.910825 7.381738 8.700669 0.000000 7.932462 7.367067 8.704309 4.838327 0.000000 10.028723 10.037104 11.257294 5.581591 2.780227 0.000000 10.011534 10.047960 11.254493 2.780387 5.581380 4.841110 0.000000 10.918174 11.141105 12.336691 4.825223 4.825224 2.793786 2.793414 0.000000 5.126573 5.250007 6.036238 3.433995 3.448217 5.521661 5.512713 6.302130 0.000000 7.496667 6.907845 8.302480 2.419845 2.419919 3.730799 3.730654 4.233539 2.396475 0.000000 6.484818 5.402766 6.909181 2.881298 2.881419 4.973897 4.973801 5.739707 1.482380 1.506482 0.000000 8.122091 7.742506 9.071448 1.392782 3.685115 4.188966 2.428902 3.697474 3.241564 1.410818 2.545675 0.000000 8.132392 7.735555 9.073088 3.685045 1.392851 2.428961 4.188690 3.697443 3.248917 1.410824 2.545712 2.405765 0.000000 4.083415 4.080273 4.637902 4.468329 4.477735 6.803232 6.797005 7.703694 1.402145 3.707437 2.458161 4.531962 4.536457 0.000000 9.232271 9.131378 10.399530 4.195115 2.406132 1.386491 3.706382 2.419125 4.471496 2.467742 3.849660 2.802480 1.407708 5.821071 0.000000 9.222940 9.137296 10.397989 2.406227 4.194900 3.706456 1.386494 2.419028 4.465937 2.467568 3.849518 1.407688 2.802199 5.817399 2.440593 0.000000 9.729338 9.756887 11.001102 3.693360 3.693206 2.420633 2.420532 1.384283 4.966266 2.849256 4.355459 2.430643 2.430484 6.363308 1.409027 1.409040 0.000000 4.627183 2.759096 4.126449 5.035874 5.032092 7.564562 7.567100 8.555578 2.491724 4.355722 2.876155 5.224529 5.222667 1.414240 6.591427 6.592835 7.177951 0.000000 2.759628 4.621389 4.121143 5.378147 5.396667 7.561276 7.547994 8.430713 2.376261 4.764861 3.730523 5.473080 5.481969 1.415250 6.654433 6.646876 7.163481 2.457281 0.000000 1.807935 4.106879 2.807545 6.569599 6.584166 8.882527 8.871685 9.826803 3.670847 6.063975 4.888162 6.783378 6.790247 2.430927 8.008432 8.002407 8.548102 2.819565 1.402428 0.000000 4.101417 1.810131 2.803391 6.300534 6.296882 8.889982 8.892600 9.937814 3.747789 5.756877 4.284686 6.591805 6.590015 2.429845 7.961634 7.963055 8.565041 1.409490 2.811733 2.421858 0.000000 2.805530 2.804175 1.798915 6.998286 7.003225 9.508786 9.505147 10.539205 4.237837 6.512877 5.143499 7.295996 7.298251 2.838987 8.616078 8.614044 9.202221 2.467695 2.463385 1.418508 1.411203 0.000000 6.735756 5.090218 6.850666 3.890466 2.518112 5.000650 5.814335 6.223763 2.125066 2.159951 1.105890 3.413670 2.698184 2.744422 4.088464 4.599022 4.863198 2.822855 4.062400 5.076419 4.169172 5.151594 0.000000 6.735825 5.097505 6.854188 2.524663 3.886345 5.811795 5.004227 6.224055 2.124929 2.160064 1.105976 2.701342 3.411463 2.746367 4.597611 4.090669 4.863514 2.828357 4.062622 5.077742 4.174401 5.154942 1.811062 0.000000 5.718582 2.843540 4.961470 4.801736 4.788306 7.323103 7.331945 8.309953 2.803367 4.082128 2.587065 4.968684 4.962243 2.202354 6.338977 6.344022 6.926772 1.091705 3.460757 3.910769 2.158589 3.440715 2.346529 2.354687 0.000000 2.891985 5.713381 4.985276 5.375934 5.403018 7.266216 7.245976 8.026215 2.568242 4.775934 4.046568 5.372285 5.385567 2.173602 6.402107 6.390627 6.846152 3.442194 1.092196 2.177760 3.903890 3.455796 4.510287 4.508787 4.362978 0.000000 C13H4Cl3F5O 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 0 373.4895159999998 AuxInfo=1/0/N:18,19,11,14,10,21,20,22,12,13,16,15,17,2,1,3,4,5,7,6,8,9/E:(1,2)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s9s10;s4s10;s5s10;s9;s6s13;s7s12;s8s15s16;s14;s14;s1s19;s2s18;s3s20s21;s11;s11;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4219483 0.0758876 0.0740648 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59124 LenC2= 8770 LenP2D= 27321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.73D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2450.71799168628 -2450.71935582718 -0.001364140904 -2450.86524603697 -0.145890209789 -2450.85731438133 0.007931655640 -2450.89517851254 -0.037864131207 -2450.90883789505 -0.013659382515 -2450.90903884205 -0.000200946994 -2450.90905413487 -0.000015292824 -2450.90905820944 -0.000004074571 -2450.90919328532 -0.000135075878 -2450.90919566586 -0.000002380542 -2450.90919472254 0.000000943322 -2450.90919600634 -0.000001283803 -2450.90919601491 -0.000000008566 -2450.90919601585 -0.000000000940 -2450.90919601592 -0.000000000069 -2450.90919601590 0.000000000019 -2450.90919602 17 2.442378704559e+03 -9.978473185998e+03 2.995145925574e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212542 IEndB= 212542 NGot= 402653184 MDV= 402521039 LenX= 402521039 LenY= 402457094 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. MDV= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 81 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 81 NMatS0= 81 NMatT0= 0 NMatD0= 81 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.83D-14 1.23D-09 XBig12= 4.88D+02 1.15D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.83D-14 1.23D-09 XBig12= 1.41D+02 2.37D+00. 78 vectors produced by pass 2 Test12= 1.83D-14 1.23D-09 XBig12= 8.50D-01 1.75D-01. 78 vectors produced by pass 3 Test12= 1.83D-14 1.23D-09 XBig12= 2.42D-03 6.36D-03. 78 vectors produced by pass 4 Test12= 1.83D-14 1.23D-09 XBig12= 8.44D-07 1.17D-04. 35 vectors produced by pass 5 Test12= 1.83D-14 1.23D-09 XBig12= 1.73D-10 1.18D-06. 3 vectors produced by pass 6 Test12= 1.83D-14 1.23D-09 XBig12= 5.19D-14 2.67D-08. 1 vectors produced by pass 7 Test12= 1.83D-14 1.23D-09 XBig12= 2.66D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 429 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.762 10.042 155.354 -0.309 -0.438 119.889 448.332 35.299 296.887 -1.078 0.032 245.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2251S Mon Oct 9 14:22:04 2017 -100.72869 -100.72648 -100.72604 -24.33728 -24.33367 -24.33364 -24.33355 -24.33348 -18.83307 -10.06372 -10.05870 -10.05866 -10.05815 -10.05813 -10.00956 -10.00836 -10.00425 -10.00249 -9.99871 -9.99428 -9.95049 -9.94532 -9.20759 -9.20528 -9.20494 -7.03383 -7.03180 -7.03123 -7.01950 -7.01886 -7.01709 -7.01686 -7.01633 -7.01616 -1.17887 -1.17218 -1.16799 -1.16049 -1.15777 -1.00937 -0.87189 -0.86218 -0.81666 -0.79702 -0.78478 -0.76976 -0.75293 -0.71070 -0.69822 -0.67639 -0.63424 -0.62475 -0.58319 -0.57280 -0.56535 -0.55801 -0.53423 -0.51809 -0.51485 -0.50725 -0.49398 -0.48874 -0.48785 -0.46610 -0.45273 -0.44278 -0.44249 -0.44024 -0.42837 -0.42065 -0.41822 -0.41546 -0.40090 -0.39677 -0.39195 -0.38842 -0.38175 -0.37982 -0.37144 -0.36267 -0.34675 -0.34273 -0.33602 -0.32962 -0.30409 -0.30202 -0.29394 -0.27997 -0.27644 -0.27232 -0.26937 -0.24576 -0.22566 -0.10930 -0.09406 -0.08600 -0.07845 -0.07836 -0.06594 -0.01696 -0.01208 -0.00343 0.01138 0.01670 0.05841 0.06237 0.06557 0.07967 0.08802 0.09324 0.12514 0.12647 0.14962 0.15764 0.17294 0.19625 0.20051 0.20065 0.20537 0.20705 0.21065 0.22831 0.22873 0.24660 0.26392 0.26437 0.27030 0.28578 0.29555 0.31066 0.31527 0.31836 0.32348 0.32661 0.32824 0.33344 0.33914 0.34146 0.34229 0.34904 0.35777 0.36091 0.36652 0.37938 0.38228 0.38678 0.38819 0.39390 0.41848 0.42526 0.46588 0.47647 0.48303 0.48924 0.49165 0.49374 0.49918 0.49939 0.51353 0.51914 0.52544 0.56979 0.58960 0.60556 0.62875 0.63518 0.64343 0.66816 0.68280 0.69636 0.71167 0.71455 0.72112 0.74444 0.74493 0.77532 0.78372 0.79730 0.80688 0.82093 0.84120 0.84252 0.85834 0.86164 0.87242 0.87834 0.89409 0.91171 0.91729 0.93473 0.95133 0.96427 0.99269 0.99420 1.00397 1.00907 1.02362 1.04448 1.04873 1.06344 1.07236 1.09234 1.10158 1.10660 1.12660 1.14884 1.19355 1.21302 1.27234 1.29438 1.31575 1.39096 1.76527 1.79449 1.86347 1.88304 1.92965 1.96865 5.82518 5.82988 5.85777 5.86166 5.87995 5.88838 5.89041 5.90622 5.96446 8.68047 8.84141 8.91919 22.17465 22.21892 22.42639 22.43684 22.48712 22.51878 22.51995 22.54038 22.58491 22.61204 22.64884 22.69543 22.74630 41.52391 52.89115 52.92135 52.93542 52.95288 52.97053 217.56876 217.75220 217.83423 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 Cl Cl Cl F F F F F O C C C C C C C C C C C C C H H H H 0.003170 -0.002043 0.042658 -0.147550 -0.147737 -0.139930 -0.139950 -0.137153 -0.259281 0.231417 -0.397006 0.132896 0.130628 0.417953 0.063277 0.063351 0.127314 -0.291819 -0.402214 -0.032085 -0.052570 -0.123879 0.244218 0.244210 0.283580 0.288544 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl F F F F F O C C C C C C C C C C C C C 0.003170 -0.002043 0.042658 -0.147550 -0.147737 -0.139930 -0.139950 -0.137153 -0.259281 0.231417 0.091422 0.132896 0.130628 0.417953 0.063277 0.063351 0.127314 -0.008238 -0.113670 -0.032085 -0.052570 -0.123879 0.00000 6.82180022e-01 -7.19479499e-01 2.32731094e-02 2.66761850e+02 1.00422987e+01 1.55353742e+02 -3.08834858e-01 -4.38488994e-01 1.19889425e+02 -3.9712 -1.7214 -0.0009 0.0011 0.0014 4.3324 9.5269 17.9837 30.5862 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2438 17.9268 30.5844 61.0815 83.8493 91.7693 117.1356 121.1972 158.0090 172.2391 191.4488 196.7982 202.5354 212.8865 253.5998 257.6129 275.0012 283.2697 287.4664 313.5925 322.1603 330.1260 372.5416 373.6533 425.4981 426.5037 443.0934 477.9723 510.9025 527.6026 542.2405 586.5079 598.7577 614.7210 633.0394 684.3133 689.5461 701.4115 753.6492 761.8711 832.4665 865.5687 874.1233 886.2371 932.4977 969.7259 1000.6506 1030.0859 1074.8685 1091.7256 1129.6914 1193.4776 1224.8104 1228.3990 1241.5471 1352.5610 1372.9775 1374.1424 1393.7883 1395.8657 1428.9558 1460.1851 1469.5831 1474.7481 1555.8614 1593.9258 1609.5181 1628.6042 2996.6814 3060.4639 3184.6004 3188.1325 16.4787 14.9136 14.5170 12.1684 14.5755 14.6278 17.8506 18.5016 18.8881 10.0957 21.6967 32.2968 4.9344 14.7339 13.5766 18.4663 10.4390 3.7061 6.7002 15.6348 7.2047 25.0846 12.6119 11.7617 12.2230 14.4431 9.5172 14.3550 5.0853 6.8787 12.5270 4.4575 7.6242 9.2126 12.1588 3.7196 9.6226 5.9799 11.7805 11.0115 1.5291 1.5209 10.4843 5.1498 8.7721 10.1772 5.0376 2.1616 8.0912 7.7073 1.7467 1.5954 1.1414 6.6409 8.8797 4.4465 7.9735 1.4005 7.1865 5.7481 3.3856 9.3935 10.4212 1.1284 8.8336 7.3439 10.5839 11.9281 1.0559 1.1084 1.0921 1.0932 0.0008 0.0028 0.0080 0.0267 0.0604 0.0726 0.1443 0.1601 0.2778 0.1765 0.4685 0.7370 0.1193 0.3934 0.5144 0.7220 0.4651 0.1752 0.3262 0.9059 0.4406 1.6107 1.0313 0.9675 1.3038 1.5480 1.1009 1.9322 0.7821 1.1282 2.1701 0.9034 1.6104 2.0511 2.8708 1.0263 2.6957 1.7334 3.9423 3.7658 0.6243 0.6713 4.7199 2.3831 4.4942 5.6386 2.9719 1.3514 5.5078 5.4123 1.3134 1.3389 1.0088 5.9042 8.0644 4.7928 8.8557 1.5581 8.2255 6.5988 4.0731 11.8004 13.2604 1.4459 12.5988 10.9929 16.1543 18.6402 5.5867 6.1169 6.5258 6.5468 0.0820 0.2507 0.3145 0.2975 0.4546 0.4728 0.1413 0.0014 0.0015 0.5787 0.5486 0.0209 0.0153 2.9384 0.7322 0.0545 0.2371 8.0381 0.2974 5.7150 2.2614 1.4772 0.0031 1.1960 9.2006 0.0178 1.8382 1.5781 0.0154 4.8944 0.3681 2.9512 3.0798 16.5978 0.0007 4.9042 47.0715 0.2330 25.0707 62.9362 11.1098 26.1924 25.6021 117.8240 79.4277 155.3179 16.8126 48.3260 0.0071 44.8487 139.5879 12.2419 15.3420 134.6263 60.4647 42.5738 10.0026 126.1757 54.8813 63.5919 114.6900 244.4635 103.4093 1.3946 111.4265 178.2005 0.4273 32.5096 21.2738 5.4972 3.8088 1.4866 17 17 17 9 9 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.01 0.27 0.00 0.00 -0.16 0.00 0.01 0.13 -0.21 0.26 -0.11 0.21 -0.27 -0.09 0.21 -0.26 0.05 -0.21 0.27 0.03 0.00 0.01 0.10 0.00 -0.01 -0.13 0.00 -0.01 -0.11 0.00 -0.01 -0.17 -0.10 0.13 -0.07 0.10 -0.14 -0.06 0.00 0.00 -0.08 0.11 -0.13 0.01 -0.11 0.14 0.00 0.00 0.00 0.04 0.00 -0.01 -0.14 0.00 0.00 0.05 0.00 0.00 0.11 0.00 0.00 -0.07 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