Gaussian 09 GINC-KIMIK2075 CBGUSER 000227855 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:5,6,13,7,8,10,11,3,4,9,12,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:27OO1CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27481.inp" -scrdir="/scratch/" chk=000227855.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 000227855 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 13 13 13 12 13 12 4 5 6 14 7 8 15 16 17 18 19 20 10 21 11 22 10 11 12 23 24 25 26 27 1.3837 1.4521 1.2111 1.5177 1.5332 1.5332 1.122 1.4048 1.4047 1.0957 1.0957 1.0964 1.0964 1.0957 1.0957 1.3943 1.0891 1.3941 1.0889 1.4047 1.4036 1.478 1.0938 1.0933 1.0945 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 12 4 4 4 5 5 6 3 3 7 3 3 3 15 15 16 3 3 3 18 18 19 4 4 10 4 4 11 10 10 11 7 7 9 8 8 9 1 1 2 1 1 1 25 25 26 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 5 6 14 6 14 14 7 8 8 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 11 22 22 11 12 12 9 23 23 9 24 24 2 9 9 25 26 27 26 27 27 116.2092 110.3758 110.3562 108.9334 111.548 107.7579 107.763 119.5757 121.0083 119.416 112.0381 111.0831 111.2795 107.2843 107.3102 107.6176 111.2801 111.0843 112.0344 107.6178 107.3096 107.2867 120.388 120.1164 119.4956 120.4316 119.821 119.7475 119.9649 118.2272 121.808 119.9033 120.622 119.4747 119.8962 120.5655 119.5383 120.8188 110.5821 128.5991 102.5617 109.625 109.5425 112.103 112.1078 110.5905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 5 5 6 6 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 8 8 3 3 7 7 4 4 21 21 4 4 22 22 11 11 12 12 10 10 12 12 10 10 11 11 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 2 9 25 26 27 7 8 7 8 7 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 21 10 21 11 22 11 22 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 1 2 1 2 -0.0461 179.9731 179.3159 60.0589 -61.4591 -118.224 61.785 118.0171 -61.9738 -0.1008 179.9082 -64.5836 175.4434 55.5582 58.4835 -61.4895 178.6253 176.5747 56.6017 -63.2835 -55.5824 -175.469 64.5566 -178.6607 61.4527 -58.5217 63.2512 -56.6354 -176.6098 -179.9891 0.0122 0.002 -179.9967 179.9915 -0.0088 0.0005 -179.9998 -0.0044 179.9939 179.9943 -0.0074 -0.0006 -179.998 179.9997 0.0023 0.0043 -179.994 -179.9974 0.0043 -0.0018 179.9956 179.9999 -0.0027 179.9469 -0.0319 -0.0548 179.9663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5200 LenP2D= 17726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.34D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00320 0.00326 0.00514 0.00958 0.01057 0.01410 0.01741 0.01908 0.02027 0.02058 0.02075 0.02096 0.02099 0.02116 0.02121 0.03847 0.04844 0.05461 0.05465 0.05530 0.05556 0.05686 0.05903 0.10050 0.10625 0.13379 0.15053 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16028 0.16086 0.16168 0.16894 0.18059 0.21783 0.22101 0.22819 0.24108 0.24741 0.25090 0.25357 0.28358 0.29084 0.29335 0.30725 0.31357 0.32500 0.34082 0.34099 0.34158 0.34159 0.34174 0.34187 0.34276 0.34322 0.34371 0.34444 0.34576 0.34884 0.34938 0.38442 0.41351 0.41629 0.44763 0.45335 0.45592 0.47977 0.48400 0.78649 RFO step: Lambda=-3.38268119D-07. 1 2 0.00099321 0.00000067 0.00000060 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.65067 2.79664 2.37580 2.89072 2.93434 2.93430 2.09512 2.68229 2.68680 2.08953 2.08950 2.08745 2.08748 2.08940 2.08963 2.66225 2.07255 2.65984 2.07176 2.67944 2.68320 2.81177 2.06946 2.06659 2.07707 2.08459 2.08467 2.01099 1.94654 1.94745 1.87665 1.93400 1.87801 1.87753 2.10609 2.11503 2.06207 1.93894 1.92658 1.94215 1.88108 1.88212 1.89092 1.94219 1.92630 1.93973 1.89084 1.88196 1.88074 2.11516 2.08094 2.08708 2.11468 2.08918 2.07933 2.08311 2.06389 2.13618 2.09582 2.11732 2.07004 2.09552 2.10948 2.07818 2.13344 1.95775 2.19199 1.82939 1.92607 1.92578 1.94046 1.94010 1.90157 -0.00036 -3.14065 3.13522 1.04457 -1.05789 -2.05096 1.08946 2.05888 -1.08388 0.00399 -3.13877 -1.10056 3.09693 0.99678 1.08031 -1.00540 -3.10555 3.12849 1.04279 -1.05736 -0.99531 -3.09519 1.10238 3.10753 1.00764 -1.07797 1.05905 -1.04084 -3.12645 3.13985 -0.00131 -0.00061 3.14142 -3.13975 0.00220 0.00070 -3.14054 -0.00003 -3.14146 3.14113 -0.00030 -0.00014 3.14122 3.14109 -0.00073 0.00059 -3.14115 -3.14061 0.00083 -0.00051 3.14131 3.14068 -0.00069 3.13968 -0.00056 -0.00151 3.14143 -0.00015 0.00001 -0.00028 0.00003 -0.00004 -0.00007 -0.00003 0.00003 0.00002 0.00005 0.00004 0.00005 0.00005 0.00004 0.00004 0.00005 0.00001 0.00005 0.00001 0.00004 0.00003 0.00025 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00007 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 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 0.00003 -0.00002 0.00002 -0.00002 0.00018 -0.00034 -0.00028 0.00011 -0.00008 -0.00008 -0.00003 0.00006 0.00003 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 0.00009 0.00001 0.00009 0.00002 0.00004 0.00000 0.00025 0.00003 0.00001 0.00003 0.00008 0.00008 -0.00009 -0.00004 -0.00009 -0.00004 0.00010 0.00004 0.00003 0.00000 -0.00005 0.00005 0.00008 0.00009 0.00002 -0.00008 -0.00003 -0.00010 0.00001 0.00011 0.00006 -0.00010 -0.00003 -0.00007 -0.00006 0.00007 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00013 0.00012 0.00002 -0.00011 0.00009 -0.00001 -0.00002 0.00002 0.00027 -0.00036 0.00009 0.00008 0.00012 0.00013 -0.00016 -0.00016 -0.00001 0.00031 -0.00033 -0.00020 -0.00012 -0.00027 -0.00017 -0.00013 -0.00021 -0.00016 -0.00017 -0.00013 -0.00063 -0.00064 -0.00060 -0.00071 -0.00072 -0.00067 -0.00059 -0.00060 -0.00055 0.00059 0.00063 0.00060 0.00063 0.00068 0.00065 0.00051 0.00056 0.00053 0.00005 0.00005 0.00001 0.00001 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00030 -0.00037 0.00030 -0.00037 -0.00051 0.00035 -0.00012 0.00000 -0.00009 -0.00017 -0.00002 -0.00001 -0.00001 0.00004 0.00003 0.00007 0.00006 0.00003 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00004 0.00045 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00015 -0.00021 0.00003 0.00017 0.00006 -0.00002 -0.00001 -0.00006 0.00000 0.00006 0.00002 0.00010 -0.00003 0.00001 -0.00002 -0.00008 -0.00003 0.00008 0.00008 -0.00008 -0.00001 -0.00004 -0.00009 0.00006 0.00003 -0.00004 -0.00002 0.00006 -0.00013 -0.00002 0.00015 0.00013 -0.00012 -0.00001 0.00007 -0.00006 -0.00001 -0.00014 0.00031 -0.00017 0.00016 -0.00019 -0.00012 -0.00001 0.00006 0.00010 0.00003 -0.00009 0.00126 0.00128 0.00136 0.00107 0.00097 0.00113 0.00103 0.00104 0.00093 -0.00045 -0.00054 -0.00049 -0.00053 -0.00061 -0.00056 -0.00053 -0.00061 -0.00056 0.00047 0.00054 0.00049 0.00068 0.00075 0.00070 0.00067 0.00075 0.00070 -0.00010 -0.00014 0.00000 -0.00004 0.00006 0.00012 -0.00004 0.00002 0.00004 -0.00002 0.00008 0.00003 0.00004 0.00007 -0.00003 0.00000 -0.00004 0.00001 -0.00007 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00023 0.00011 0.00021 0.00009 -0.00033 0.00001 -0.00040 0.00012 -0.00017 -0.00025 -0.00005 0.00005 0.00002 0.00010 0.00008 0.00013 0.00012 0.00008 0.00010 0.00010 0.00001 0.00010 0.00001 0.00006 0.00004 0.00070 0.00004 0.00000 0.00001 0.00007 0.00005 0.00006 -0.00025 -0.00007 0.00013 0.00016 0.00002 0.00002 -0.00006 -0.00005 0.00010 0.00010 0.00019 -0.00001 -0.00007 -0.00005 -0.00017 -0.00002 0.00019 0.00015 -0.00018 -0.00004 -0.00011 -0.00015 0.00012 0.00003 -0.00006 -0.00001 0.00006 -0.00012 -0.00015 0.00027 0.00015 -0.00023 0.00008 0.00007 -0.00008 0.00001 0.00013 -0.00005 -0.00008 0.00025 -0.00007 0.00001 -0.00017 -0.00011 0.00009 0.00034 -0.00042 0.00107 0.00116 0.00109 0.00090 0.00084 0.00093 0.00087 0.00086 0.00080 -0.00109 -0.00118 -0.00108 -0.00124 -0.00133 -0.00123 -0.00111 -0.00121 -0.00111 0.00106 0.00117 0.00109 0.00131 0.00143 0.00135 0.00119 0.00131 0.00122 -0.00004 -0.00009 0.00001 -0.00003 0.00001 0.00007 -0.00005 0.00002 0.00003 -0.00001 0.00007 0.00003 0.00004 0.00007 -0.00002 0.00000 -0.00003 0.00000 -0.00006 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00053 -0.00026 0.00051 -0.00028 2.65035 2.79665 2.37540 2.89083 2.93417 2.93405 2.09507 2.68233 2.68682 2.08963 2.08958 2.08757 2.08760 2.08949 2.08973 2.66235 2.07256 2.65995 2.07177 2.67951 2.68324 2.81247 2.06950 2.06660 2.07708 2.08466 2.08473 2.01105 1.94629 1.94738 1.87678 1.93417 1.87803 1.87755 2.10603 2.11498 2.06218 1.93904 1.92677 1.94214 1.88100 1.88207 1.89075 1.94217 1.92649 1.93988 1.89066 1.88191 1.88064 2.11501 2.08107 2.08711 2.11462 2.08917 2.07939 2.08300 2.06374 2.13645 2.09597 2.11710 2.07012 2.09559 2.10940 2.07820 2.13358 1.95770 2.19191 1.82963 1.92599 1.92579 1.94029 1.93999 1.90166 -0.00002 -3.14108 3.13628 1.04572 -1.05681 -2.05006 1.09030 2.05981 -1.08301 0.00485 -3.13797 -1.10164 3.09575 0.99569 1.07907 -1.00673 -3.10678 3.12738 1.04159 -1.05847 -0.99425 -3.09402 1.10347 3.10884 1.00907 -1.07662 1.06024 -1.03953 -3.12523 3.13980 -0.00140 -0.00060 3.14138 -3.13974 0.00227 0.00065 -3.14052 0.00000 -3.14147 3.14120 -0.00027 -0.00010 3.14128 3.14107 -0.00073 0.00056 -3.14115 -3.14066 0.00081 -0.00051 3.14129 3.14070 -0.00069 3.14021 -0.00082 -0.00100 3.14115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000041 0.004211 0.000993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.401169e-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 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 13 13 13 12 13 12 4 5 6 14 7 8 15 16 17 18 19 20 10 21 11 22 10 11 12 23 24 25 26 27 1.4027 1.4799 1.2572 1.5297 1.5528 1.5528 1.1087 1.4194 1.4218 1.1057 1.1057 1.1046 1.1046 1.1057 1.1058 1.4088 1.0967 1.4075 1.0963 1.4179 1.4199 1.4879 1.0951 1.0936 1.0991 1.1031 1.1032 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 12 4 4 4 5 5 6 3 3 7 3 3 3 15 15 16 3 3 3 18 18 19 4 4 10 4 4 11 10 10 11 7 7 9 8 8 9 1 1 2 1 1 1 25 25 26 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 5 6 14 6 14 14 7 8 8 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 11 22 22 11 12 12 9 23 23 9 24 24 2 9 9 25 26 27 26 27 27 115.221 111.5285 111.5806 107.5239 110.8102 107.6019 107.5746 120.6698 121.1822 118.148 111.0931 110.3851 111.2772 107.7777 107.8374 108.3416 111.2791 110.3688 111.1385 108.3373 107.8282 107.7586 121.1898 119.2293 119.5809 121.1621 119.7012 119.1368 119.3536 118.2523 122.394 120.0819 121.3138 118.6044 120.0646 120.8644 119.0711 122.2373 112.1711 125.5916 104.816 110.3554 110.3389 111.18 111.1593 108.9519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 13 13 12 12 12 5 5 6 6 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 8 8 3 3 7 7 4 4 21 21 4 4 22 22 11 11 12 12 10 10 12 12 10 10 11 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 12 12 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 2 9 25 26 27 7 8 7 8 7 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 21 10 21 11 22 11 22 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 1 2 1 -0.0204 -179.9462 179.6347 59.8492 -60.6129 -117.5115 62.4214 117.9652 -62.1019 0.2288 -179.8384 -63.0572 177.4408 57.1112 61.8969 -57.605 -177.9346 179.2495 59.7476 -60.5821 -57.0271 -177.3416 63.1617 178.0482 57.7337 -61.763 60.6789 -59.6356 -179.1324 179.8999 -0.0752 -0.0349 179.9899 -179.8946 0.1259 0.0399 -179.9396 -0.0017 -179.9925 179.9734 -0.0175 -0.0083 179.9784 179.9714 -0.0419 0.034 -179.9749 -179.9435 0.0476 -0.0291 179.9839 179.9475 -0.0395 179.8905 -0.0324 -0.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:5,6,13,7,8,10,11,3,4,9,12,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:27OO1CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.257964 0.000000 6.449508 6.601485 0.000000 4.964871 5.110056 1.517740 0.000000 7.008495 7.372280 1.533227 2.504948 0.000000 7.009003 7.370812 1.533243 2.504663 2.535435 0.000000 4.775459 4.304445 2.526241 1.404843 3.571331 3.569502 0.000000 4.100275 4.842326 2.544308 1.404737 3.095333 3.096577 2.425977 0.000000 2.353056 2.425828 4.322907 2.805239 5.069575 5.068952 2.422842 2.421658 0.000000 3.650616 2.912544 3.813055 2.428833 4.735802 4.734138 1.394269 2.800149 1.404745 0.000000 2.706184 3.663036 3.825233 2.429124 4.387240 4.387847 2.800930 1.394100 1.403648 2.431709 0.000000 1.383676 1.211101 5.800195 4.282749 6.505347 6.504636 3.760081 3.788720 1.477986 2.474207 2.518248 0.000000 1.452105 2.658490 7.891847 6.397954 8.440719 8.440900 6.105115 5.550328 3.700263 4.873889 4.156570 2.407890 0.000000 7.068712 6.877209 1.122041 2.160470 2.158507 2.158589 2.580195 3.452564 4.798139 3.973419 4.589592 6.238254 8.477989 0.000000 6.761408 7.459276 2.193663 2.816067 1.095728 2.799739 4.078926 2.879968 5.093002 5.060910 4.153388 6.473788 8.179524 3.093330 0.000000 8.095527 8.417425 2.181741 3.464176 1.095705 2.808865 4.453920 4.128419 6.127929 5.705674 5.454819 7.575540 9.531159 2.476977 1.764827 0.000000 6.894482 7.107035 2.184736 2.733748 1.096413 3.494564 3.499061 3.366061 4.960485 4.557919 4.456493 6.322559 8.280560 2.524312 1.765691 1.769151 0.000000 6.895886 7.104816 2.184757 2.733575 3.494572 1.096413 3.496036 3.368490 4.959819 4.555240 4.458024 6.321751 8.281399 2.524196 3.806240 3.819060 4.342404 0.000000 8.095939 8.416199 2.181767 3.463990 2.808592 1.095700 4.452582 4.129252 6.127432 5.704397 5.455235 7.574950 9.531289 2.477306 3.165277 2.637965 3.819004 1.769150 0.000000 6.761396 7.457212 2.193633 2.815446 2.799983 1.095731 4.076873 2.880912 5.091827 5.058812 4.153542 6.472489 8.179152 3.093377 2.618327 3.166142 3.806247 1.765687 1.764854 0.000000 5.747884 4.971546 2.726725 2.166796 3.807680 3.805060 1.089068 3.415592 3.407509 2.150650 3.889990 4.624019 7.017752 2.305339 4.546554 4.500988 3.680327 3.675673 4.498985 4.543970 0.000000 4.733463 5.788357 2.751280 2.163433 2.969489 2.972304 3.413503 1.088933 3.407877 3.889082 2.153084 4.668305 6.147153 3.827277 2.406785 3.904322 3.448254 3.452897 3.906257 2.410044 4.317113 0.000000 4.016777 2.613497 4.691809 3.423798 5.636709 5.634464 2.166558 3.893884 2.163726 1.093788 3.419369 2.665055 5.013624 4.652218 6.056833 6.554761 5.365387 5.361565 6.552979 6.054186 2.487632 4.982814 0.000000 2.342357 3.949746 4.708033 3.423089 5.110099 5.111297 3.894167 2.165384 2.163005 3.419508 1.093277 2.738666 3.694847 5.567355 4.671995 6.162530 5.210680 5.213251 6.163399 4.672856 4.983212 2.490365 4.316613 0.000000 1.999457 3.709013 8.305441 6.862140 8.754055 8.758774 6.768843 5.839709 4.349130 5.642926 4.483727 3.260410 1.094486 8.999862 8.360756 9.836690 8.648851 8.657588 9.840961 8.365312 7.747309 6.262644 5.922722 3.775651 0.000000 2.091611 2.640721 8.270760 6.771758 8.729476 8.984942 6.359059 6.028913 4.044959 5.079109 4.658512 2.689936 1.094723 8.788360 8.522504 9.823963 8.433619 8.881734 10.060745 8.791846 7.205446 6.685059 5.080333 4.307569 1.816036 0.000000 2.090517 2.659001 8.270933 6.772783 8.984933 8.725169 6.365074 6.025734 4.049226 5.087644 4.655487 2.698774 1.094640 8.791602 8.789327 10.060584 8.884345 8.429777 9.819813 8.514197 7.213603 6.678545 5.093613 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0.83501 0.84709 0.86399 0.89811 0.92479 0.95289 0.95525 0.96540 0.99357 1.02681 1.04798 1.05839 1.05890 1.08649 1.09237 1.11125 1.11364 1.12775 1.13543 1.18582 1.20762 1.22057 1.23784 1.28113 1.36804 1.39751 1.49798 1.66676 1.75957 22.29910 22.49269 22.51748 22.54934 22.58050 22.61525 22.62672 22.67617 22.68833 22.74875 22.80402 41.52167 41.56868 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 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 -18.79451 -18.75285 -10.01898 -9.94288 -9.91740 -9.91637 -9.91130 -9.90889 -9.90884 -9.90488 -9.90466 -9.88363 -9.88361 -1.02176 -0.93859 -0.79596 -0.74146 -0.69295 -0.68383 -0.65066 -0.62178 -0.57820 -0.55682 -0.51928 -0.50543 -0.47642 -0.43950 -0.42828 -0.41571 -0.40525 -0.39278 -0.38547 -0.38088 -0.37705 -0.37285 -0.36571 -0.34982 -0.34404 -0.32045 -0.31340 -0.30145 -0.29954 -0.28940 -0.28440 -0.25351 -0.23366 -0.22616 -0.22533 -0.07387 -0.03961 0.01662 0.05946 0.08695 0.09764 0.10121 0.10838 0.10951 0.11195 0.13250 0.14537 0.15692 0.16100 0.17072 0.17274 0.17807 0.18197 0.18725 0.19521 0.19810 0.20730 0.21510 0.21895 0.22477 0.22858 0.25038 0.25450 0.25533 0.27009 0.28000 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0.00149 -0.22701 1.64002 -0.77876 0.86298 -0.65216 -0.68975 0.00553 -0.02659 -0.18532 0.03579 -0.34054 0.14645 0.00931 0.24162 -0.09421 0.14301 0.00291 0.46323 0.37109 -0.00502 0.03104 -0.17371 0.00865 -0.00246 0.02101 -0.00049 -0.02504 -0.00414 -0.00195 -0.00817 0.06122 -0.01906 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13233 0.85934 0.94666 0.88145 1.03662 1.14769 1.25926 0.22302 0.32874 0.47343 1.13244 0.85923 0.97152 0.83648 1.22844 1.15533 1.03042 0.34276 0.29951 0.36943 1.17429 0.81408 0.72268 0.60229 0.86164 0.90629 0.86439 0.08195 0.16992 0.03535 1.17443 0.81391 0.76215 0.37704 0.91894 0.91858 0.74219 -0.15801 -0.30689 0.17687 1.17423 0.81431 0.72762 0.68241 0.91934 0.90102 0.89864 0.21609 0.18564 0.18576 1.17423 0.81431 0.72763 0.68234 0.92027 0.92144 0.87727 0.21759 0.22536 0.14452 1.17435 0.81400 0.75106 0.55074 0.93078 0.92690 0.77551 0.12628 0.17358 0.24704 1.17432 0.81398 0.74961 0.53594 0.93158 0.93054 0.77798 0.07368 0.16315 0.24358 1.17429 0.81390 0.75390 0.44246 0.88908 0.93205 0.81506 -0.05851 -0.21131 0.21412 1.17438 0.81396 0.75389 0.55596 0.93782 0.93699 0.74397 0.08848 0.13911 0.21814 1.17437 0.81394 0.75201 0.57445 0.93983 0.93664 0.74381 0.05276 0.15233 0.21863 1.17453 0.81380 0.80495 0.20489 0.93560 0.80730 0.74815 0.07948 0.10445 0.16652 1.17434 0.81430 0.75384 0.65946 0.68412 0.98081 0.98268 0.05305 0.19782 0.20168 0.51291 0.27844 0.51537 0.27053 0.51478 0.26618 0.51401 0.25373 0.51401 0.25373 0.51478 0.26619 0.51536 0.27045 0.51928 0.23579 0.51974 0.24043 0.51255 0.22183 0.51233 0.21491 0.51577 0.25548 0.51359 0.24743 0.51377 0.24758 1.7115 -1.6107 0.3586 2.3774 -67.7949 -75.6275 -79.4495 8.6605 -1.7821 -0.6284 6.4957 -1.3369 -5.1588 8.6605 -1.7821 -0.6284 -47.0158 7.1588 11.1347 1.6504 -31.3691 10.4278 -12.9507 4.2588 4.9456 -4.2287 -3415.1776 -482.9348 -273.9595 164.3562 -48.4638 21.1844 13.9011 -17.2773 31.1955 -721.6502 -665.6540 -137.4770 16.4630 -11.9891 -0.1432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:5,6,13,7,8,10,11,3,4,9,12,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:27OO1CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330122 0.000000 6.564070 6.656012 0.000000 5.067982 5.154845 1.529702 0.000000 7.156619 7.461269 1.552788 2.548419 0.000000 7.160479 7.466773 1.552765 2.549189 2.556451 0.000000 4.848162 4.307455 2.563158 1.419404 3.630227 3.634345 0.000000 4.187265 4.891443 2.571705 1.421795 3.159144 3.157422 2.437271 0.000000 2.399299 2.443759 4.384297 2.854607 5.161035 5.164298 2.449008 2.449420 0.000000 3.704011 2.899670 3.864654 2.463854 4.812634 4.817267 1.408801 2.820136 1.417900 0.000000 2.779748 3.717043 3.869379 2.464495 4.465161 4.465624 2.820133 1.407528 1.419891 2.449557 0.000000 1.402677 1.257218 5.871419 4.341884 6.607159 6.611435 3.794615 3.829151 1.487924 2.494326 2.548275 0.000000 1.479920 2.717913 8.026165 6.518392 8.613899 8.618762 6.181505 5.667050 3.756815 4.925155 4.259525 2.434492 0.000000 7.153059 6.894304 1.108692 2.142548 2.163691 2.163309 2.592729 3.453649 4.832241 4.000195 4.607042 6.282172 8.574663 0.000000 6.883656 7.532512 2.206718 2.840658 1.105729 2.832352 4.115565 2.921756 5.156559 5.112154 4.204992 6.548231 8.335044 3.096304 0.000000 8.247055 8.512698 2.197698 3.506050 1.105716 2.786958 4.522303 4.186712 6.224051 5.791789 5.531301 7.683423 9.709108 2.500975 1.786572 0.000000 7.074537 7.218281 2.208217 2.796215 1.104630 3.525467 3.569745 3.459551 5.080447 4.653909 4.568571 6.453938 8.481557 2.519291 1.786373 1.792074 0.000000 7.079593 7.226823 2.208235 2.796593 3.525532 1.104648 3.576404 3.455394 5.084797 4.661250 4.567758 6.460044 8.488380 2.519520 3.853524 3.799986 4.384565 0.000000 8.250539 8.517054 2.197430 3.506384 2.787703 1.105663 4.524824 4.185829 6.226557 5.794984 5.531952 7.686893 9.713520 2.499518 3.163809 2.560841 3.799896 1.791996 0.000000 6.890167 7.540578 2.207316 2.843157 2.831966 1.105785 4.121214 2.921856 5.162277 5.118864 4.207727 6.555102 8.342628 3.096454 2.659323 3.161236 3.853878 1.786328 1.786358 0.000000 5.824512 4.967396 2.758648 2.176668 3.855058 3.860345 1.096748 3.432435 3.440352 2.170958 3.916879 4.664461 7.091793 2.321434 4.578361 4.563132 3.726974 3.736409 4.566386 4.584534 0.000000 4.819776 5.847758 2.779962 2.183596 3.034981 3.029021 3.434822 1.096329 3.437615 3.916427 2.164658 4.709878 6.273493 3.835523 2.456421 3.959652 3.543452 3.533153 3.956073 2.450372 4.343967 0.000000 4.046270 2.561509 4.750000 3.461546 5.716848 5.722555 2.188068 3.915099 2.167141 1.095110 3.434529 2.669452 5.028370 4.691878 6.110368 6.648921 5.460903 5.470465 6.652938 6.118076 2.519435 5.011327 0.000000 2.414192 4.020784 4.751256 3.458132 5.188797 5.188262 3.913675 2.180915 2.172789 3.436048 1.093594 2.764785 3.814386 5.584484 4.726814 6.238361 5.326762 5.324110 6.238476 4.728324 5.010410 2.502419 4.328792 0.000000 2.056743 3.785755 8.513588 7.052041 9.006622 9.012903 6.904157 6.030716 4.455713 5.743308 4.652324 3.316549 1.099141 9.166220 8.600275 10.093943 8.927727 8.936826 10.099870 8.609385 7.878297 6.469539 5.976441 3.968423 0.000000 2.131376 2.694286 8.399290 6.887227 8.897541 9.156153 6.429139 6.143608 4.102042 5.125658 4.762125 2.723904 1.103119 8.878487 8.672822 10.001616 8.629455 9.080048 10.232721 8.950785 7.270786 6.810966 5.088589 4.429007 1.816899 0.000000 2.131200 2.704668 8.403042 6.890589 9.155088 8.905269 6.435043 6.144096 4.105821 5.132335 4.761977 2.729240 1.103161 8.883218 8.946010 10.232451 9.077605 8.639261 10.009140 8.682147 7.278114 6.809417 5.097595 4.425481 1.816708 1.795629 0.000000 2.2344636 0.3395883 0.3159411 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5194 LenP2D= 17623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.96D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.984390210204 -576.999409170579 -0.015018960374 -577.170293846026 -0.170884675448 -576.588513218609 0.581780627418 -577.209869519263 -0.621356300654 -577.266775628163 -0.056906108900 -577.268120405828 -0.001344777665 -577.268164076052 -0.000043670224 -577.268172074030 -0.000007997978 -577.268223111070 -0.000051037040 -577.268222982739 0.000000128331 -577.268223234972 -0.000000252233 -577.268223242837 -0.000000007865 -577.268223261437 -0.000000018600 -577.268223261733 -0.000000000296 -577.268223261749 -0.000000000016 -577.268223261757 -0.000000000008 -577.268223262 17 5.750190918120e+02 -2.863035795040e+03 9.520925831062e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.73352169e-01 -6.33707755e-01 1.41073583e-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 27 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010402216 -0.016663913 0.003546775 -0.032912755 0.060090526 -0.012973437 0.001887710 0.007675793 -0.001675202 0.012398608 0.006779251 -0.001297441 0.003935786 -0.000909247 -0.005075241 0.003832972 0.001255582 0.005021825 0.000438885 0.003995328 -0.000829515 0.001776711 -0.004793962 0.001004761 -0.006787473 0.005797040 -0.001278687 -0.005518868 0.009271764 -0.002020188 -0.003477034 -0.012009547 0.002496698 0.029579107 -0.044052393 0.009591195 -0.000437497 -0.005363211 0.001011568 -0.004350311 -0.006912688 0.001452039 -0.002317268 -0.005883288 0.002166263 0.006921575 0.000418692 0.000457430 -0.002120041 0.001750727 -0.005044663 -0.002233486 0.003639701 0.003857364 0.006930671 0.000240516 -0.000408145 -0.002282953 -0.006286267 0.000402163 0.003556288 0.003314950 -0.000662656 0.001849934 -0.004102150 0.000932276 -0.002017244 0.000133733 -0.000048987 -0.000665713 0.000805756 -0.000182438 -0.006833148 -0.002188450 0.000408050 -0.005683113 0.001389672 -0.003512032 -0.005873560 0.002606083 0.002660226 0.060090526 0.010815531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.275732732831 -577.275757729365 -0.000024996534 -577.275757384522 0.000000344843 -577.275757877723 -0.000000493202 -577.275757921811 -0.000000044088 -577.275757927140 -0.000000005329 -577.275757927209 -0.000000000069 -577.275757927219 -0.000000000010 -577.275757927226 -0.000000000007 -577.275757927 9 5.743507865150e+02 -2.842105586246e+03 9.420535191692e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.803134 -18.753699 -10.023624 -9.947800 -9.923294 -9.922094 -9.914954 -9.913497 -9.912759 -9.909692 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0.829846 0.845148 0.855890 0.893806 0.920889 0.946856 0.951685 0.956054 0.983952 1.025505 1.037181 1.045781 1.056690 1.080300 1.083790 1.104358 1.115434 1.124168 1.124673 1.178529 1.206545 1.217578 1.226899 1.274836 1.360308 1.387273 1.486105 1.664958 1.744947 22.292866 22.481794 22.509526 22.546532 22.575586 22.609925 22.618914 22.664929 22.679129 22.734275 22.784356 41.512851 41.559335 29.116101 29.117181 15.956284 15.958535 15.953690 15.955590 15.958747 15.954220 15.954369 15.954320 15.954458 15.956612 15.957732 2.483871 2.816221 1.488135 1.455237 1.569890 1.618796 1.653682 1.349655 1.565449 1.441337 1.629735 1.381461 1.483796 1.272263 1.284500 1.332221 1.428140 1.733264 1.314327 1.360290 1.250703 1.016388 1.241006 1.445728 1.004081 1.156434 1.438103 1.953505 1.233916 1.399425 1.364840 2.262690 1.183020 1.363926 2.451518 1.829781 1.385984 1.927850 2.005021 1.100873 1.277005 1.027167 1.744933 1.118391 0.985825 1.251320 0.976542 1.368936 1.500853 1.619509 1.438944 1.124707 1.095771 1.017181 1.072349 1.397009 1.492769 1.277112 1.297175 1.435156 1.203091 1.723690 1.566532 1.275752 1.368625 1.495773 1.434948 1.646004 1.449684 1.433695 1.484593 1.947928 1.044767 1.375207 1.538242 1.980213 1.389675 2.213733 1.954057 2.258488 2.260867 2.200434 1.992183 2.280025 1.544150 1.975839 2.264187 1.624771 2.715261 1.560518 2.206936 1.703524 2.198269 2.534428 3.032257 2.676243 2.026869 1.756234 2.707571 2.706452 2.382048 2.370806 2.696751 2.662820 2.619799 3.036942 2.780170 2.948421 3.177826 2.916537 2.882956 2.977175 2.960640 2.667719 2.506828 3.014145 2.692024 2.632678 2.561199 2.879787 2.758341 2.677907 2.754540 2.788480 2.644303 2.530324 2.952343 2.799050 2.879156 2.986405 5.056771 5.407006 57.410316 57.411298 57.390984 57.407460 57.407020 57.400691 57.397228 57.391250 57.381845 57.399789 57.382348 105.848882 105.840363 5.743507865150D+02 PT781.100S Sun Jan 7 09:22:58 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C C C C 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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 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 -18.80313 -18.75370 -10.02362 -9.94780 -9.92329 -9.92209 -9.91495 -9.91350 -9.91276 -9.90969 -9.90961 -9.88868 -9.88866 -1.00186 -0.92340 -0.78924 -0.73614 -0.68817 -0.68036 -0.64837 -0.61833 -0.57825 -0.55495 -0.52152 -0.50386 -0.47157 -0.43755 -0.41961 -0.41359 -0.40512 -0.39238 -0.38249 -0.37998 -0.37334 -0.37243 -0.35884 -0.34908 -0.34278 -0.31767 -0.31335 -0.30128 -0.30005 -0.29226 -0.28567 -0.25343 -0.23252 -0.22505 -0.22435 -0.08109 -0.04275 0.00687 0.04577 0.08377 0.09596 0.09855 0.10314 0.10749 0.10806 0.12954 0.14312 0.15327 0.15939 0.16283 0.16435 0.16997 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-0.21539 0.17224 -0.21179 -0.09218 -0.49482 0.90899 -0.48917 -1.12151 0.53545 0.00713 0.01728 -0.09809 -0.09841 -0.18036 0.02263 -0.13965 -1.81658 0.20605 -0.59429 0.92348 0.02566 -0.54774 -0.07248 -0.07787 0.02856 -0.34686 0.03090 -0.02333 0.23387 -0.07809 0.14704 -0.00537 0.46372 0.33490 -0.00444 0.03146 -0.17646 0.00561 0.00131 0.01710 0.00036 -0.02066 -0.00699 -0.00231 -0.00590 0.05988 -0.01171 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13240 0.85929 0.95050 0.89510 1.02142 1.13564 1.25768 0.22870 0.33563 0.47330 1.13253 0.85916 0.97494 0.85795 1.23399 1.11618 1.02536 0.37281 0.30271 0.38207 1.17432 0.81409 0.72225 0.61243 0.85287 0.90947 0.85705 0.08037 0.17010 0.04364 1.17447 0.81394 0.76147 0.40025 0.91194 0.90966 0.73772 -0.15604 -0.29260 0.17762 1.17427 0.81433 0.72642 0.69152 0.91101 0.89545 0.89192 0.20985 0.18890 0.18603 1.17427 0.81433 0.72640 0.69159 0.91190 0.91614 0.87037 0.21136 0.22621 0.14744 1.17439 0.81402 0.75066 0.56352 0.92280 0.92083 0.77129 0.11918 0.16601 0.25156 1.17436 0.81401 0.74935 0.55264 0.92293 0.92418 0.77265 0.07638 0.15570 0.24752 1.17433 0.81393 0.75309 0.46129 0.88059 0.92554 0.80981 -0.07388 -0.19993 0.21693 1.17441 0.81398 0.75445 0.56432 0.93056 0.93265 0.73989 0.08254 0.13741 0.21870 1.17440 0.81396 0.75229 0.57952 0.93167 0.93143 0.74193 0.05698 0.14890 0.22324 1.17462 0.81383 0.80380 0.25057 0.91872 0.79361 0.73427 0.06831 0.09531 0.17662 1.17437 0.81432 0.75155 0.66957 0.67045 0.97939 0.97870 0.05627 0.20112 0.20535 0.51776 0.27117 0.51136 0.27679 0.51075 0.27466 0.51073 0.26013 0.51071 0.26012 0.51077 0.27457 0.51135 0.27702 0.51581 0.24660 0.51641 0.25078 0.51078 0.22148 0.51237 0.21980 0.51332 0.25639 0.50979 0.24839 0.50985 0.24857 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.289652 -0.257712 -0.236592 0.561581 -0.689702 -0.690008 -0.454257 -0.389717 0.238279 -0.348904 -0.354323 0.170335 -0.501088 0.211071 0.211847 0.214591 0.229140 0.229168 0.214662 0.211632 0.237588 0.232800 0.267739 0.267834 0.230291 0.241817 0.241579 0.00000 6.67687052e-01 -6.59830630e-01 1.46418490e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6971 -1.6771 0.3722 2.4148 -66.0963 -76.0589 -79.9332 9.0575 -1.8423 -0.6352 7.9332 -2.0294 -5.9037 9.0575 -1.8423 -0.6352 -55.0841 8.5115 10.6652 2.5649 -33.4464 10.6203 -12.1573 4.8942 4.9786 -4.3946 -3462.5572 -488.6106 -277.6069 178.0327 -51.0680 18.6033 14.2864 -18.4746 31.8552 -745.6580 -691.9889 -139.0446 16.7002 -12.1691 -0.4333 0 -577.2757579 3.953E-9 7.786E-5 5.8981201,-1.5088345,-4.3892856,6.7340532,-1.3696912,-0.4722763 C01 [X(C11H14O2)] 0.6676871 -0.6598306 0.1464185 @ 0.000090335 0.000131394 -0.000021282 0.000168541 -0.000208174 0.000079151 0.000098451 0.000006753 0.000035252 -0.000046450 -0.000021129 -0.000005840 -0.000063280 0.000059006 0.000083245 -0.000061356 0.000022667 -0.000131834 0.000059760 0.000062001 -0.000026668 0.000043032 -0.000032524 0.000009106 0.000176624 -0.000062320 0.000041357 -0.000037563 -0.000031311 0.000006324 -0.000003669 0.000019655 -0.000000402 -0.000491247 0.000110808 -0.000110473 0.000042154 -0.000010494 0.000029484 0.000004440 -0.000025942 0.000006549 -0.000001606 -0.000047233 0.000008248 0.000036633 -0.000002062 -0.000019892 -0.000012103 0.000008490 -0.000046940 -0.000011688 0.000033917 0.000034673 0.000036720 0.000009778 0.000020528 0.000004280 -0.000038295 0.000017827 -0.000001066 0.000012740 -0.000005492 0.000007946 -0.000007019 0.000006108 0.000010570 0.000021363 -0.000009839 0.000003880 -0.000007558 0.000006443 -0.000032543 -0.000000844 0.000006023 -0.000008086 -0.000014546 -0.000036599 -0.000012709 0.000010879 0.000024946 164.11649999999997 AuxInfo=1/0/N:5,6,13,7,8,10,11,3,4,9,12,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:27OO1CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000227855 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:5,6,13,7,8,10,11,3,4,9,12,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:27OO1CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31425.inp" -scrdir="/scratch/" chk=000227855-Freq.chk nprocshared=4 mem=7GB #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 000227855 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000502 0.000094 0.017399 0.005006 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.551115e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 748.4255149312 158 368 158 48 48 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 27 27 27 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 0 164.11649999999997 AuxInfo=1/0/N:5,6,13,7,8,10,11,3,4,9,12,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:27OO1CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330121 0.000000 6.564070 6.656012 0.000000 5.067981 5.154845 1.529701 0.000000 7.156618 7.461269 1.552788 2.548419 0.000000 7.160480 7.466773 1.552766 2.549190 2.556451 0.000000 4.848162 4.307455 2.563157 1.419404 3.630227 3.634345 0.000000 4.187264 4.891443 2.571705 1.421795 3.159144 3.157422 2.437271 0.000000 2.399299 2.443759 4.384297 2.854607 5.161035 5.164298 2.449008 2.449420 0.000000 3.704011 2.899670 3.864654 2.463854 4.812634 4.817267 1.408802 2.820137 1.417900 0.000000 2.779747 3.717043 3.869379 2.464495 4.465161 4.465625 2.820133 1.407528 1.419890 2.449557 0.000000 1.402677 1.257218 5.871418 4.341884 6.607159 6.611435 3.794615 3.829152 1.487924 2.494325 2.548275 0.000000 1.479920 2.717913 8.026164 6.518392 8.613899 8.618762 6.181505 5.667050 3.756815 4.925155 4.259524 2.434492 0.000000 7.153060 6.894304 1.108693 2.142548 2.163691 2.163309 2.592729 3.453650 4.832241 4.000196 4.607043 6.282172 8.574664 0.000000 6.883655 7.532512 2.206717 2.840658 1.105729 2.832352 4.115565 2.921756 5.156559 5.112153 4.204992 6.548231 8.335043 3.096304 0.000000 8.247055 8.512698 2.197698 3.506050 1.105717 2.786959 4.522304 4.186712 6.224051 5.791789 5.531302 7.683423 9.709109 2.500975 1.786572 0.000000 7.074537 7.218281 2.208217 2.796215 1.104630 3.525468 3.569745 3.459551 5.080447 4.653909 4.568572 6.453938 8.481556 2.519291 1.786373 1.792074 0.000000 7.079593 7.226823 2.208235 2.796593 3.525533 1.104648 3.576403 3.455394 5.084796 4.661251 4.567759 6.460044 8.488380 2.519521 3.853524 3.799986 4.384565 0.000000 8.250539 8.517054 2.197430 3.506383 2.787703 1.105663 4.524823 4.185829 6.226556 5.794984 5.531952 7.686892 9.713519 2.499517 3.163808 2.560840 3.799896 1.791995 0.000000 6.890166 7.540578 2.207317 2.843157 2.831966 1.105785 4.121214 2.921856 5.162277 5.118864 4.207728 6.555102 8.342628 3.096455 2.659323 3.161237 3.853878 1.786329 1.786358 0.000000 5.824513 4.967396 2.758648 2.176668 3.855058 3.860345 1.096748 3.432435 3.440352 2.170959 3.916880 4.664462 7.091793 2.321434 4.578361 4.563132 3.726974 3.736409 4.566385 4.584535 0.000000 4.819775 5.847758 2.779961 2.183595 3.034981 3.029022 3.434822 1.096329 3.437614 3.916427 2.164658 4.709878 6.273492 3.835523 2.456421 3.959653 3.543452 3.533153 3.956072 2.450373 4.343966 0.000000 4.046270 2.561510 4.749999 3.461545 5.716847 5.722556 2.188068 3.915099 2.167141 1.095110 3.434529 2.669452 5.028370 4.691878 6.110367 6.648920 5.460903 5.470465 6.652937 6.118076 2.519435 5.011327 0.000000 2.414191 4.020783 4.751256 3.458133 5.188797 5.188263 3.913675 2.180915 2.172789 3.436048 1.093594 2.764785 3.814385 5.584485 4.726814 6.238362 5.326762 5.324111 6.238476 4.728324 5.010411 2.502419 4.328791 0.000000 2.056743 3.785755 8.513588 7.052041 9.006622 9.012903 6.904158 6.030716 4.455713 5.743308 4.652324 3.316549 1.099140 9.166221 8.600275 10.093944 8.927727 8.936826 10.099870 8.609385 7.878298 6.469539 5.976441 3.968423 0.000000 2.131376 2.694286 8.399290 6.887227 8.897542 9.156154 6.429140 6.143608 4.102043 5.125658 4.762125 2.723905 1.103120 8.878488 8.672823 10.001616 8.629456 9.080049 10.232721 8.950786 7.270787 6.810966 5.088589 4.429007 1.816899 0.000000 2.131201 2.704668 8.403042 6.890589 9.155088 8.905269 6.435043 6.144096 4.105821 5.132335 4.761976 2.729240 1.103161 8.883219 8.946009 10.232451 9.077605 8.639261 10.009139 8.682146 7.278114 6.809417 5.097595 4.425480 1.816708 1.795629 0.000000 C11H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:5,6,13,7,8,10,11,3,4,9,12,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:27OO1CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2344633 0.3395883 0.3159411 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= 5671 NPrTT= 28756 LenC2= 5194 LenP2D= 17623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.96D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -577.000206351253 -576.969545408481 0.030660942772 -577.147512824882 -0.177967416400 -577.144938469996 0.002574354886 -577.249753901675 -0.104815431679 -577.274778239399 -0.025024337724 -577.275536154738 -0.000757915340 -577.275784570634 -0.000248415895 -577.275799401686 -0.000014831052 -577.275772631785 0.000026769902 -577.275772052452 0.000000579333 -577.275773032453 -0.000000980001 -577.275773040428 -0.000000007975 -577.275773072491 -0.000000032064 -577.275773075499 -0.000000003007 -577.275773075659 -0.000000000160 -577.275773075676 -0.000000000017 -577.275773075670 0.000000000006 -577.275773076 18 5.743507001026e+02 -2.842105546107e+03 9.420535579978e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913401. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 3.43D+02 1.44D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 1.02D+02 2.03D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 4.27D-01 7.37D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 1.04D-04 1.22D-03. 50 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 9.75D-09 1.92D-05. 7 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 8.85D-13 1.50D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 5.28D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 383 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.405 0.117 120.172 -0.004 0.007 75.547 308.365 10.418 260.451 0.001 0.005 111.066 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1058.400S Sun Jan 7 09:27:39 2018 -18.80314 -18.75370 -10.02363 -9.94780 -9.92329 -9.92209 -9.91496 -9.91349 -9.91276 -9.90969 -9.90960 -9.88868 -9.88867 -1.00187 -0.92340 -0.78924 -0.73615 -0.68817 -0.68035 -0.64837 -0.61833 -0.57825 -0.55495 -0.52152 -0.50386 -0.47157 -0.43756 -0.41962 -0.41359 -0.40512 -0.39238 -0.38249 -0.37998 -0.37334 -0.37243 -0.35884 -0.34908 -0.34278 -0.31767 -0.31335 -0.30128 -0.30005 -0.29226 -0.28567 -0.25344 -0.23251 -0.22504 -0.22435 -0.08109 -0.04275 0.00687 0.04576 0.08377 0.09596 0.09855 0.10314 0.10749 0.10805 0.12953 0.14313 0.15327 0.15940 0.16283 0.16436 0.16998 0.17519 0.18351 0.18999 0.19348 0.19886 0.21015 0.21429 0.22120 0.22787 0.24369 0.25220 0.25428 0.27016 0.27115 0.28067 0.28540 0.29974 0.30205 0.31940 0.32372 0.32573 0.34671 0.34920 0.36300 0.36642 0.38534 0.38980 0.39871 0.40827 0.42246 0.42736 0.43739 0.44103 0.44762 0.46841 0.47271 0.49579 0.52219 0.52755 0.52818 0.57695 0.61045 0.62892 0.63348 0.66727 0.68259 0.71234 0.72258 0.74324 0.75293 0.82773 0.82983 0.84514 0.85590 0.89381 0.92090 0.94685 0.95170 0.95608 0.98397 1.02552 1.03719 1.04578 1.05666 1.08031 1.08378 1.10436 1.11546 1.12420 1.12469 1.17860 1.20658 1.21760 1.22690 1.27486 1.36029 1.38727 1.48608 1.66495 1.74493 22.29287 22.48180 22.50953 22.54653 22.57559 22.60993 22.61891 22.66493 22.67912 22.73428 22.78436 41.51285 41.55933 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.289636 -0.257691 -0.236909 0.561432 -0.689536 -0.689841 -0.454067 -0.389678 0.238149 -0.348792 -0.354333 0.170276 -0.501119 0.211126 0.211827 0.214572 0.229126 0.229151 0.214643 0.211610 0.237543 0.232842 0.267711 0.267861 0.230297 0.241835 0.241602 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.289636 -0.257691 -0.025784 0.561432 -0.034012 -0.034438 -0.216523 -0.156835 0.238149 -0.081081 -0.086473 0.170276 0.212615 0.00000 -6.64362536e-01 -6.79114889e-01 1.94108113e-03 1.91405248e+02 1.17358335e-01 1.20171969e+02 -3.61428983e-03 7.15864538e-03 7.55473852e+01 -4.1939 -3.1768 -0.0010 -0.0010 -0.0009 9.2659 30.9225 53.0714 75.0839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9065 53.0504 75.0677 101.3221 116.5800 134.9753 196.2398 208.6786 217.0601 238.1634 253.1864 308.3092 358.0895 360.1085 406.4670 461.4469 483.7331 537.9363 598.8130 632.5808 686.8824 724.6965 765.8208 781.6929 858.5696 865.8146 889.4540 916.9782 924.1154 955.8737 985.5841 994.1840 1011.4101 1051.1946 1068.0560 1110.6760 1113.8153 1114.4012 1147.7480 1154.5057 1187.8810 1220.8151 1256.7700 1293.4283 1308.3452 1329.0801 1377.1617 1392.1828 1397.4025 1414.5486 1423.8429 1451.5108 1464.4498 1466.0977 1467.4386 1479.1603 1483.2426 1501.8211 1574.1330 1618.9001 1622.5781 2976.9818 2979.6480 2983.8404 3002.4335 3070.4148 3077.3130 3079.7926 3084.1731 3102.8244 3125.2331 3129.1712 3146.1600 3158.9419 3172.9025 3.1556 3.6802 3.1691 1.2357 3.8347 2.9448 1.4422 1.9867 2.0862 1.3954 3.7315 4.0610 4.3170 2.9763 2.8555 6.0991 3.0980 2.9874 3.4139 6.8143 4.0259 4.3558 4.0833 5.5475 1.2972 1.6003 2.5815 1.1797 7.9723 1.4604 1.3628 1.3805 3.2760 1.5549 4.7403 2.5848 1.2650 1.4830 1.4755 1.7589 1.1325 1.9449 4.1309 1.5592 1.3197 1.6640 1.1922 2.5897 1.4639 2.6927 1.1880 1.0499 1.0517 1.0447 1.0509 1.0513 1.1358 2.2209 7.1937 6.3249 9.8558 1.0348 1.0354 1.0842 1.0296 1.1000 1.0992 1.1006 1.0997 1.1043 1.0890 1.0891 1.1046 1.0952 1.0949 0.0018 0.0061 0.0105 0.0075 0.0307 0.0316 0.0327 0.0510 0.0579 0.0466 0.1409 0.2274 0.3261 0.2274 0.2780 0.7652 0.4271 0.5093 0.7213 1.6066 1.1191 1.3478 1.4110 1.9972 0.5634 0.7068 1.2033 0.5844 4.0113 0.7862 0.7799 0.8040 1.9744 1.0123 3.1860 1.8787 0.9246 1.0851 1.1452 1.3813 0.9415 1.7079 3.8442 1.5369 1.3310 1.7319 1.3322 2.9573 1.6843 3.1745 1.4190 1.3032 1.3289 1.3231 1.3333 1.3552 1.4722 2.9513 10.5024 9.7667 15.2881 5.4031 5.4160 5.6873 5.4685 6.1100 6.1328 6.1505 6.1632 6.2641 6.2666 6.2834 6.4419 6.4389 6.4945 0.1889 1.7660 0.0230 0.6584 1.0912 2.1562 2.5353 1.1970 2.8459 0.2620 3.1363 16.3180 0.6715 0.0344 0.0095 4.2967 0.0604 12.4231 3.9779 0.6047 36.6825 2.7485 4.8258 5.2960 5.6246 36.9939 3.3694 4.1649 4.5303 0.0318 1.1207 0.0195 38.2771 46.1592 185.1119 0.8942 0.0835 14.4190 64.4217 0.3897 41.9088 6.5339 267.6792 6.1844 0.6545 7.1140 15.2386 1.3698 8.5467 14.6993 33.7840 13.6258 11.8493 1.0908 5.3354 19.7296 13.3305 9.9986 18.2362 48.7657 230.3902 30.8621 35.9655 18.1895 43.7089 0.0538 97.9691 24.0864 38.7709 28.0741 14.8603 16.4696 16.9843 6.8318 2.6889 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.07 0.00 0.00 0.17 0.00 0.00 -0.06 0.00 0.00 -0.08 0.05 0.21 0.07 -0.05 -0.21 0.07 0.00 0.00 0.02 0.00 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.22 0.10 0.23 0.25 0.05 0.16 0.09 0.05 0.38 -0.02 -0.05 -0.38 -0.02 -0.05 -0.16 0.09 -0.10 -0.23 0.26 0.00 0.00 0.07 0.00 0.00 -0.23 0.00 0.00 0.14 0.00 0.00 -0.17 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