Gaussian 09 GINC-KIMIK2023 CBGUSER 000249485 EM64L-G09RevD.01 3-Feb-2018 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 190.13389999999993 0 1 AuxInfo=1/0/N:7,13,10,11,14,8,9,12,15,4,6,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26OO1NC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s3;s4;s4;s8;s9;s6;s10s11;s12;s1s14;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11929.inp" -scrdir="/scratch/" chk=000249485.chk nprocshared=4 mem=7GB #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 000249485 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 6 15 5 4 5 7 8 9 6 12 16 17 18 10 19 11 20 13 21 13 22 14 23 24 15 25 26 1.4087 1.395 1.223 1.4466 1.4035 1.4828 1.4066 1.4075 1.4814 1.3762 1.1026 1.1067 1.1047 1.3956 1.0926 1.3964 1.0872 1.3988 1.09 1.3981 1.0894 1.4389 1.0775 1.0876 1.3715 1.0739 1.068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 8 2 2 3 1 1 5 3 3 3 16 16 17 4 4 10 4 4 11 8 8 13 9 9 13 6 6 14 10 10 11 12 12 15 1 1 14 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 5 7 7 8 9 9 3 6 6 5 12 12 16 17 18 17 18 18 10 19 19 11 20 20 13 21 21 13 22 22 14 23 23 11 24 24 15 25 25 14 26 26 105.5765 121.1689 117.2072 121.5738 120.1844 119.4644 120.3492 120.9548 119.2355 119.8052 120.318 109.9879 129.6651 111.1124 110.4478 111.1188 107.0454 108.8363 108.1423 119.379 120.2825 120.3195 119.3573 120.8624 119.7716 120.5815 119.4629 119.9555 120.5614 119.5272 119.9101 106.9484 126.9096 126.1414 119.7627 120.1011 120.1348 106.643 125.3117 128.0451 110.8436 113.0428 136.1135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 6 6 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 9 9 3 3 8 8 2 2 3 3 1 1 5 5 4 4 19 19 4 4 20 20 8 8 21 21 9 9 22 22 6 6 23 23 12 12 25 25 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 6 6 15 15 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 5 12 14 26 8 9 8 9 2 6 2 6 16 17 18 16 17 18 10 19 10 19 11 20 11 20 1 12 1 12 14 23 14 23 13 21 13 21 13 22 13 22 11 24 11 24 10 24 10 24 15 25 15 25 1 26 1 26 178.1907 -0.0324 0.1811 -179.7448 -41.5981 138.9182 140.9368 -38.5469 6.6166 -174.1611 -176.0297 3.1926 -18.0016 -136.6422 103.3409 164.5443 45.9036 -74.1133 -178.772 2.8044 0.707 -177.7166 178.4581 -2.611 -1.0247 177.9062 -168.1172 9.7134 12.6471 -169.5223 -0.1178 179.5997 -178.1252 1.5923 0.1456 -179.7675 178.5686 -1.3445 0.4946 -179.9208 -178.4482 1.1365 -0.6727 179.7595 179.24 -0.3278 0.348 179.9156 -179.2351 0.3326 0.2246 -179.9461 -179.4957 0.3336 -0.253 179.6487 179.9239 -0.1744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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= 6328 NPrTT= 32733 LenC2= 5778 LenP2D= 19656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.57D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00409 0.00839 0.01089 0.01643 0.01749 0.01899 0.01942 0.02038 0.02069 0.02085 0.02107 0.02109 0.02125 0.02128 0.02160 0.02219 0.02293 0.02519 0.03898 0.04699 0.07116 0.07500 0.10968 0.15646 0.15831 0.15998 0.16000 0.16001 0.16017 0.16019 0.16039 0.16090 0.16402 0.21475 0.21904 0.22187 0.22316 0.23534 0.25004 0.25067 0.25803 0.26440 0.32811 0.33218 0.33412 0.33996 0.34240 0.34652 0.34830 0.34920 0.35133 0.35244 0.36352 0.36814 0.37321 0.38072 0.38629 0.40050 0.41429 0.41667 0.41940 0.43213 0.45029 0.45675 0.45936 0.47453 0.47776 0.51460 0.61463 0.69967 0.79275 RFO step: Lambda=-2.73822815D-07. 1 2 0.00066829 0.00000047 0.00000035 0.00000025 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 2.68897 2.65055 2.40909 2.73050 2.65795 2.80754 2.69141 2.69181 2.80992 2.62884 2.08337 2.07538 2.08662 2.66710 2.05847 2.66460 2.06683 2.66960 2.07095 2.66962 2.07087 2.72439 2.05471 2.06968 2.62020 2.05591 2.05360 1.85965 2.14049 2.03744 2.10511 2.14657 2.06577 2.07080 2.16232 2.04013 2.08073 2.14418 1.89907 2.23229 1.89526 1.91575 1.96394 1.89121 1.91051 1.88594 2.09305 2.08489 2.10518 2.10694 2.10384 2.07210 2.11712 2.07178 2.09426 2.10414 2.08068 2.09834 1.87874 2.17410 2.23015 2.07431 2.10538 2.10349 1.86448 2.21591 2.20278 1.92276 2.01712 2.34327 3.02654 0.00799 -0.00091 -3.13462 -0.42537 2.72719 2.69811 -0.43252 0.26738 -2.87013 -2.85542 0.29026 -0.64483 -2.70940 1.47293 2.47904 0.41447 -1.68639 -3.13228 0.02093 -0.00168 -3.13166 3.12948 -0.03909 -0.00163 3.11298 -2.67060 0.32322 0.46719 -2.82217 -0.01178 3.10991 -3.02233 0.09936 0.00529 3.14004 3.13514 -0.01330 0.00143 3.13480 -3.11366 0.01970 -0.00547 3.13721 -3.14012 0.00255 0.00208 -3.14060 -3.13120 0.00931 0.01106 -3.13658 -3.10979 0.02574 -0.00619 3.12547 3.14139 -0.01012 -0.00003 -0.00011 -0.00006 0.00005 0.00005 0.00007 0.00001 0.00003 0.00003 0.00005 0.00000 0.00001 -0.00001 0.00004 0.00001 0.00002 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00009 0.00001 0.00003 0.00000 -0.00001 0.00006 -0.00004 -0.00005 0.00003 0.00003 0.00004 0.00012 -0.00016 -0.00007 0.00002 0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00005 0.00008 0.00002 -0.00001 -0.00001 -0.00002 0.00005 -0.00003 0.00002 0.00001 -0.00004 -0.00002 -0.00005 0.00007 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00006 0.00000 -0.00003 0.00002 -0.00001 -0.00005 0.00001 0.00009 0.00011 0.00013 -0.00001 0.00007 0.00008 0.00002 -0.00003 0.00000 0.00002 0.00005 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00001 0.00005 0.00001 0.00002 -0.00006 -0.00019 0.00011 0.00007 -0.00020 0.00019 0.00001 -0.00002 0.00001 0.00001 -0.00011 0.00006 0.00008 0.00008 -0.00007 0.00003 -0.00010 0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00004 -0.00003 -0.00002 0.00005 -0.00003 -0.00003 -0.00002 0.00005 0.00003 -0.00001 -0.00002 -0.00004 0.00004 0.00000 0.00006 -0.00003 -0.00003 -0.00013 -0.00036 0.00067 0.00022 -0.00075 -0.00073 -0.00081 -0.00078 -0.00042 -0.00001 -0.00037 0.00004 -0.00015 -0.00003 -0.00003 -0.00020 -0.00008 -0.00008 0.00024 0.00033 0.00022 0.00031 -0.00012 -0.00031 -0.00009 -0.00029 0.00017 0.00044 -0.00021 0.00006 -0.00006 0.00021 -0.00029 -0.00002 -0.00018 -0.00009 -0.00027 -0.00018 -0.00007 -0.00004 0.00012 0.00015 0.00001 0.00007 -0.00008 -0.00002 0.00011 0.00005 0.00008 0.00002 0.00046 0.00012 0.00018 -0.00016 -0.00070 -0.00014 -0.00037 0.00020 -0.00003 -0.00024 -0.00006 -0.00005 0.00000 0.00008 0.00004 -0.00007 0.00005 0.00012 0.00005 0.00001 -0.00006 0.00003 0.00003 0.00002 0.00004 0.00004 0.00001 0.00004 0.00001 -0.00007 0.00002 0.00002 0.00013 0.00001 0.00004 0.00009 0.00026 -0.00018 -0.00008 0.00008 -0.00025 0.00017 0.00006 0.00022 -0.00028 0.00021 -0.00006 -0.00010 -0.00019 0.00000 -0.00012 0.00009 0.00006 0.00016 -0.00009 -0.00006 0.00015 -0.00010 -0.00012 0.00023 -0.00005 0.00012 -0.00007 -0.00001 0.00005 -0.00004 0.00000 -0.00060 0.00060 0.00008 -0.00004 -0.00004 -0.00002 0.00035 -0.00033 0.00000 0.00020 -0.00020 -0.00049 -0.00090 0.00095 0.00035 0.00190 0.00157 0.00166 0.00134 0.00037 0.00067 0.00061 0.00091 -0.00009 -0.00009 -0.00022 -0.00032 -0.00032 -0.00045 -0.00029 -0.00012 0.00003 0.00020 0.00009 0.00037 -0.00021 0.00007 -0.00105 -0.00055 -0.00133 -0.00083 0.00052 0.00035 0.00006 -0.00011 0.00018 0.00001 0.00002 -0.00016 0.00018 0.00013 -0.00009 -0.00014 -0.00022 -0.00022 -0.00004 -0.00004 0.00003 0.00004 0.00009 0.00009 0.00006 -0.00038 0.00026 -0.00018 -0.00064 0.00012 -0.00020 0.00056 -0.00004 -0.00029 -0.00005 0.00004 0.00011 0.00021 0.00004 0.00000 0.00014 0.00015 0.00002 0.00001 -0.00004 0.00007 0.00002 0.00004 0.00001 0.00006 0.00001 0.00005 0.00001 -0.00009 0.00005 0.00003 0.00017 0.00002 0.00006 0.00003 0.00007 -0.00007 -0.00001 -0.00012 -0.00006 0.00018 0.00004 0.00022 -0.00027 0.00011 0.00000 -0.00002 -0.00011 -0.00006 -0.00009 -0.00001 0.00010 0.00018 -0.00010 -0.00008 0.00017 -0.00010 -0.00014 0.00024 -0.00006 0.00016 -0.00010 -0.00003 0.00010 -0.00006 -0.00003 -0.00062 0.00065 0.00011 -0.00005 -0.00005 -0.00006 0.00039 -0.00034 0.00007 0.00017 -0.00023 -0.00062 -0.00126 0.00162 0.00057 0.00114 0.00084 0.00086 0.00056 -0.00005 0.00066 0.00024 0.00095 -0.00024 -0.00013 -0.00025 -0.00051 -0.00040 -0.00053 -0.00005 0.00021 0.00025 0.00051 -0.00002 0.00006 -0.00031 -0.00022 -0.00088 -0.00011 -0.00155 -0.00078 0.00046 0.00056 -0.00023 -0.00013 0.00001 -0.00008 -0.00026 -0.00034 0.00011 0.00009 0.00003 0.00001 -0.00021 -0.00015 -0.00012 -0.00006 0.00015 0.00009 0.00017 0.00011 0.00053 -0.00026 0.00044 -0.00034 -0.00134 -0.00001 -0.00057 0.00076 2.68893 2.65026 2.40904 2.73054 2.65806 2.80775 2.69144 2.69181 2.81006 2.62899 2.08339 2.07539 2.08658 2.66717 2.05849 2.66464 2.06684 2.66965 2.07096 2.66966 2.07088 2.72430 2.05476 2.06971 2.62038 2.05594 2.05366 1.85968 2.14056 2.03738 2.10510 2.14645 2.06571 2.07098 2.16236 2.04036 2.08046 2.14429 1.89907 2.23226 1.89515 1.91569 1.96386 1.89120 1.91061 1.88612 2.09295 2.08481 2.10535 2.10684 2.10370 2.07234 2.11706 2.07195 2.09416 2.10410 2.08077 2.09828 1.87871 2.17348 2.23080 2.07442 2.10533 2.10344 1.86442 2.21630 2.20244 1.92283 2.01729 2.34304 3.02592 0.00673 0.00071 -3.13406 -0.42423 2.72803 2.69897 -0.43196 0.26733 -2.86947 -2.85517 0.29121 -0.64507 -2.70953 1.47268 2.47853 0.41407 -1.68691 -3.13233 0.02114 -0.00143 -3.13115 3.12946 -0.03903 -0.00194 3.11276 -2.67149 0.32310 0.46565 -2.82295 -0.01132 3.11047 -3.02256 0.09923 0.00530 3.13996 3.13488 -0.01365 0.00154 3.13488 -3.11363 0.01971 -0.00567 3.13706 -3.14024 0.00249 0.00223 -3.14051 -3.13103 0.00942 0.01159 -3.13684 -3.10935 0.02541 -0.00754 3.12546 3.14082 -0.00937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000033 0.003552 0.000668 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.736861e-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 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 6 15 5 4 5 7 8 9 6 12 16 17 18 10 19 11 20 13 21 13 22 14 23 24 15 25 26 1.4229 1.4026 1.2748 1.4449 1.4065 1.4857 1.4242 1.4244 1.4869 1.3911 1.1025 1.0982 1.1042 1.4114 1.0893 1.41 1.0937 1.4127 1.0959 1.4127 1.0959 1.4417 1.0873 1.0952 1.3866 1.0879 1.0867 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 4 4 5 3 3 8 2 2 3 1 1 5 3 3 3 16 16 17 4 4 10 4 4 11 8 8 13 9 9 13 6 6 14 10 10 11 12 12 15 1 1 14 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 5 7 7 8 9 9 3 6 6 5 12 12 16 17 18 17 18 18 10 19 19 11 20 20 13 21 21 13 22 22 14 23 23 11 24 24 15 25 25 14 26 26 106.55 122.641 116.737 120.6138 122.9895 118.3596 118.648 123.8918 116.8909 119.2169 122.8527 108.8089 127.9005 108.5905 109.7644 112.5256 108.3582 109.4641 108.0566 119.923 119.4557 120.6179 120.7185 120.5413 118.7225 121.3021 118.7045 119.9922 120.5582 119.2139 120.2262 107.6438 124.5667 127.7782 118.8494 120.6294 120.5212 106.8268 126.9624 126.2099 110.1661 115.5725 134.2593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 15 15 6 6 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 9 9 3 3 8 8 2 2 3 3 1 1 5 5 4 4 19 19 4 4 20 20 8 8 21 21 9 9 22 22 6 6 23 23 12 12 25 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 6 6 15 15 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 5 12 14 26 8 9 8 9 2 6 2 6 16 17 18 16 17 18 10 19 10 19 11 20 11 20 1 12 1 12 14 23 14 23 13 21 13 21 13 22 13 22 11 24 11 24 10 24 10 24 15 25 15 25 1 26 1 173.4079 0.4579 -0.0522 -179.6007 -24.372 156.2562 154.5902 -24.7816 15.3198 -164.4466 -163.6032 16.6304 -36.9459 -155.2371 84.3927 142.0387 23.7474 -96.6228 -179.4662 1.1992 -0.0961 -179.4308 179.306 -2.2398 -0.0936 178.3606 -153.0143 18.5189 26.7682 -161.6986 -0.675 178.1848 -173.1669 5.6929 0.3033 179.9109 179.6301 -0.7623 0.0822 179.6106 -178.3997 1.1288 -0.3131 179.749 -179.9158 0.1464 0.1192 -179.9429 -179.4045 0.5334 0.634 -179.7129 -178.1781 1.475 -0.3549 179.0764 179.9886 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 190.13389999999993 AuxInfo=1/0/N:7,13,10,11,14,8,9,12,15,4,6,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26OO1NC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s3;s4;s4;s8;s9;s6;s10s11;s12;s1s14;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.597287 0.000000 2.902477 2.287157 0.000000 4.333516 2.790733 1.446607 0.000000 2.507131 1.222989 1.403452 2.482721 0.000000 1.408688 2.336634 2.496186 3.833195 1.481377 0.000000 2.578025 3.637251 1.482835 2.500594 2.519480 2.917131 0.000000 5.264131 2.775190 2.473355 1.406637 3.005380 4.462897 3.704976 0.000000 5.084482 4.049506 2.465142 1.407537 3.656846 4.865736 2.940754 2.441423 0.000000 6.602749 4.025400 3.745408 2.419198 4.364215 5.835053 4.842116 1.395613 2.802529 0.000000 6.462809 4.984599 3.740718 2.420383 4.833629 6.147470 4.290464 2.802943 1.396396 2.419295 0.000000 2.281191 2.962626 3.806644 5.060724 2.586730 1.376244 4.266984 5.479642 6.164542 6.839785 7.396868 0.000000 7.120398 4.982248 4.243842 2.797439 5.124823 6.561246 5.082854 2.427106 2.426917 1.398815 1.398096 7.693951 0.000000 2.277815 4.320794 4.710333 6.087124 3.721105 2.262496 4.758707 6.691801 7.052717 8.069516 8.370216 1.438863 8.822816 0.000000 1.394970 4.559444 4.262349 5.695942 3.644474 2.232866 3.923976 6.542817 6.471990 7.905510 7.848744 2.254267 8.484194 1.371495 0.000000 3.638285 4.414084 2.143003 2.579696 3.419944 3.988881 1.102631 3.765536 2.654744 4.682079 3.852100 5.331511 4.721107 5.822448 4.941495 0.000000 2.216890 3.911090 2.137809 3.328043 2.749876 2.721719 1.106708 4.319212 3.966513 5.543281 5.274509 3.920852 5.945827 4.241941 3.388445 1.776515 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7.745666 1.077513 7.868004 2.249476 3.295080 6.081575 4.766280 5.253149 4.910407 6.832591 7.284233 8.684601 0.000000 8.205936 5.972884 5.331376 3.885008 6.189187 7.635613 6.137642 3.411033 3.411266 2.159966 2.159677 8.745517 1.087572 9.895940 9.569806 5.708388 7.000671 6.657782 4.313637 4.303940 2.488514 2.487334 8.876020 0.000000 3.319473 5.196203 5.767833 7.129084 4.721220 3.295992 5.820786 7.669810 8.115080 9.043840 9.422803 2.238245 9.841983 1.073857 2.202152 6.875043 5.256366 5.702067 7.163897 7.998888 9.603086 10.231323 2.695085 10.908479 0.000000 2.062229 5.527893 4.930229 6.352761 4.528853 3.205604 4.301120 7.318441 6.975459 8.655100 8.370674 3.318018 9.124750 2.265586 1.067978 5.214196 3.729447 3.889021 7.167359 6.543722 9.453692 8.986121 4.345241 10.206304 2.804981 0.000000 1.9139630 0.3133903 0.2768412 -9.96709 -9.94436 -9.92569 -9.92142 -9.91980 -9.90318 -9.90183 -9.89846 -9.89755 -9.89556 -1.03975 -0.97349 -0.86357 -0.77540 -0.75013 -0.71146 -0.67900 -0.67555 -0.64009 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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 -18.84431 -18.73097 -14.03824 -10.00698 -9.96928 -9.96709 -9.94436 -9.92569 -9.92142 -9.91980 -9.90318 -9.90183 -9.89846 -9.89755 -9.89556 -1.03975 -0.97349 -0.86357 -0.77540 -0.75013 -0.71146 -0.67900 -0.67555 -0.64009 -0.58994 -0.56001 -0.54941 -0.53620 -0.50988 -0.48722 -0.45846 -0.44277 -0.42891 -0.42572 -0.40585 -0.39427 -0.38880 -0.38440 -0.37467 -0.36973 -0.36410 -0.35329 -0.34916 -0.32793 -0.32055 -0.31134 -0.30278 -0.26522 -0.24736 -0.22765 -0.22261 -0.20781 -0.19078 -0.07582 -0.03163 -0.02839 -0.00448 0.05256 0.07172 0.07973 0.09323 0.10669 0.11002 0.11253 0.11512 0.13366 0.13998 0.14205 0.14621 0.15184 0.15452 0.17427 0.18205 0.18920 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85922 0.95895 0.89573 1.07776 1.13403 1.21153 0.22467 0.29155 0.45984 1.13242 0.85926 0.96891 0.84344 1.29841 1.07203 1.04582 0.41245 0.22280 0.37010 1.15917 0.83104 0.81517 0.74570 0.95258 0.96975 1.15938 0.10898 0.09011 0.42891 1.17439 0.81407 0.76453 0.31614 0.80202 0.93604 0.83572 -0.12411 -0.09412 0.11536 1.17441 0.81402 0.78918 0.20433 0.89672 0.86282 0.78087 0.10120 0.08516 0.15541 1.17442 0.81385 0.77282 0.38097 0.93883 0.73179 0.88011 -0.04908 -0.07977 0.23861 1.17424 0.81431 0.73365 0.71972 0.96281 0.78084 0.94366 0.18537 0.10645 0.22310 1.17436 0.81404 0.75631 0.52657 0.93678 0.90594 0.78519 0.05758 0.14524 0.22570 1.17433 0.81407 0.75159 0.52605 0.92501 0.91210 0.80280 0.04036 0.20336 0.22729 1.17439 0.81411 0.75580 0.51983 0.92156 0.91139 0.78911 -0.00658 0.14437 0.20790 1.17438 0.81412 0.75491 0.51445 0.92334 0.90445 0.79553 0.04141 0.08238 0.21909 1.17434 0.81414 0.75449 0.53140 0.88757 0.96883 0.78162 0.01011 0.18775 0.23047 1.17438 0.81415 0.75504 0.51874 0.94054 0.88966 0.79403 0.14912 0.02101 0.19398 1.17434 0.81422 0.75624 0.47594 0.95029 0.89288 0.80152 0.16252 -0.01714 0.25950 1.17444 0.81409 0.77712 0.44102 0.71591 0.99589 0.84344 0.04462 0.12772 0.23306 0.51194 0.24895 0.50935 0.24245 0.51172 0.24710 0.51010 0.20982 0.51972 0.23076 0.51869 0.25072 0.51930 0.25262 0.51142 0.19907 0.51962 0.24845 0.51535 0.21886 0.51887 0.21253 1.7890 2.9510 -0.8246 3.5481 -66.6358 -82.5939 -90.4478 1.4304 -0.7638 3.7216 13.2567 -2.7014 -10.5553 1.4304 -0.7638 3.7216 44.3179 -1.1331 -8.9659 4.3631 -7.5576 7.3363 -0.4794 -2.5831 -6.9897 -9.7562 -3626.9177 -694.3544 -176.9024 -36.3701 -28.6959 -55.5031 4.4262 -14.1378 -16.0752 -728.3964 -814.2142 -145.8351 29.4510 0.2828 -28.3574 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 0 190.13389999999993 AuxInfo=1/0/N:7,13,10,11,14,8,9,12,15,4,6,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26OO1NC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s3;s4;s4;s8;s9;s6;s10s11;s12;s1s14;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.630950 0.000000 2.998505 2.367121 0.000000 4.362302 2.916817 1.444918 0.000000 2.555659 1.274835 1.406525 2.501690 0.000000 1.422944 2.356048 2.496207 3.832089 1.486947 0.000000 2.805783 3.689253 1.485686 2.495320 2.512745 2.912905 0.000000 5.338024 2.803847 2.521350 1.424231 3.021077 4.502657 3.794222 0.000000 5.078802 4.302523 2.464170 1.424442 3.739962 4.885895 2.845250 2.450047 0.000000 6.654809 4.133115 3.798322 2.454756 4.416927 5.890957 4.914901 1.411368 2.811317 0.000000 6.453454 5.263140 3.766095 2.463587 4.937216 6.189966 4.234830 2.827790 1.410045 2.432551 0.000000 2.288323 2.940430 3.799970 5.073697 2.586040 1.391125 4.227052 5.526387 6.221015 6.920896 7.485929 0.000000 7.148328 5.208178 4.299869 2.855927 5.223751 6.627349 5.109572 2.461592 2.451415 1.412690 1.412700 7.801037 0.000000 2.287085 4.293696 4.749356 6.110760 3.739139 2.286798 4.824905 6.752120 7.091016 8.139744 8.423328 1.441684 8.898907 0.000000 1.402612 4.567926 4.351794 5.731398 3.690128 2.264758 4.119082 6.621969 6.481074 7.966259 7.852983 2.271190 8.522951 1.386553 0.000000 3.877811 4.359960 2.113541 2.605385 3.327419 3.911589 1.102472 3.858803 2.636648 4.787583 3.881619 5.174818 4.814186 5.821248 5.144555 0.000000 2.377459 3.827750 2.125299 3.382493 2.620154 2.538732 1.098244 4.531068 3.915541 5.758165 5.293612 3.664540 6.091370 4.132485 3.489429 1.784453 0.000000 2.738255 4.318629 2.164121 2.999257 3.111399 3.286729 1.104190 4.390312 2.995474 5.404990 4.361710 4.621609 5.412290 4.980655 4.022510 1.801653 1.782450 0.000000 5.261645 2.116034 2.759327 2.177341 2.741599 4.193476 4.161319 1.089297 3.437727 2.178200 3.917061 4.997855 3.448107 6.330595 6.421800 4.372605 4.683538 4.862347 0.000000 4.801086 4.847823 2.687193 2.192859 4.034202 4.912968 2.505067 3.448925 1.093722 3.904565 2.160259 6.297966 3.431564 6.972979 6.176918 2.275743 3.591202 2.338494 4.353095 0.000000 7.460799 4.550827 4.679999 3.439986 5.084369 6.564085 5.885111 2.163033 3.907162 1.095900 3.429554 7.457325 2.178185 8.751805 8.715690 5.777310 6.655474 6.429145 2.492657 5.000443 0.000000 7.133120 6.295112 4.630803 3.449542 5.873787 7.034207 4.848584 3.923562 2.167365 3.431047 1.095856 8.371314 2.180667 9.213793 8.525038 4.400264 5.925635 4.807025 5.012814 2.470583 4.343610 0.000000 3.333449 2.835791 4.274531 5.397930 2.936404 2.198599 4.924910 5.582299 6.674725 6.946267 7.847437 1.087307 7.977836 2.276242 3.328038 5.783032 4.407927 5.455854 4.868848 6.905509 7.335385 8.806226 0.000000 8.229844 6.211593 5.395015 3.951150 6.298907 7.711040 6.169574 3.453522 3.445160 2.184438 2.183295 8.868161 1.095226 9.978296 9.603871 5.813063 7.160725 6.435427 4.352921 4.334205 2.518520 2.520606 9.010887 0.000000 3.336121 5.179756 5.818713 7.171203 4.756348 3.340022 5.885103 7.750153 8.175319 9.138860 9.501563 2.268983 9.944838 1.087943 2.210976 6.859578 5.137317 6.035040 7.257988 8.058787 9.700916 10.299562 2.762053 11.019582 0.000000 2.112857 5.569454 5.088099 6.436145 4.617434 3.268076 4.625788 7.443148 7.010108 8.744690 8.384369 3.350112 9.177147 2.281816 1.086718 5.608418 4.019898 4.314775 7.342430 6.556866 9.553078 8.952226 4.391471 10.245539 2.789465 0.000000 1.8156306 0.3088184 0.2711743 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= 169 169 169 169 169 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 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 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 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= 6328 NPrTT= 32733 LenC2= 5762 LenP2D= 19548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.57D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.900309449879 -667.754545896209 0.145763553670 -668.076054362760 -0.321508466551 -668.111591353087 -0.035536990326 -668.169618698842 -0.058027345755 -668.174653371010 -0.005034672168 -668.175319440271 -0.000666069261 -668.175396219242 -0.000076778971 -668.175407099114 -0.000010879872 -668.175420587531 -0.000013488417 -668.175420289379 0.000000298152 -668.175420816532 -0.000000527153 -668.175420846439 -0.000000029908 -668.175420853602 -0.000000007163 -668.175420854080 -0.000000000478 -668.175420854153 -0.000000000073 -668.175420854175 -0.000000000022 -668.175420854 17 6.655623882715e+02 -3.401939011329e+03 1.146274484327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.03854084e-01 1.16100165e+00 -3.24435053e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.010621599 -0.003205836 0.003160184 -0.010665975 -0.070390922 0.015308450 -0.001099810 0.015242182 -0.003918200 0.017536584 -0.000846524 -0.000422169 0.007844342 0.050347839 -0.012615786 -0.019197066 0.004187478 -0.001988446 -0.000393970 0.006526575 -0.002967634 0.005912888 -0.008151532 -0.004342570 0.003450093 0.002912084 -0.000167540 -0.003973198 -0.008231989 -0.003086524 -0.006787918 0.007637907 0.003860240 0.007448062 -0.001339876 0.000494712 -0.010465392 -0.002141456 0.000879849 -0.001995107 -0.007609883 0.000166209 -0.001197880 0.008474982 0.000175173 -0.002589794 -0.004462706 0.001527837 -0.003867030 0.000259983 0.003268817 -0.000380453 0.001850090 -0.002268771 -0.001063712 0.002226468 -0.000048221 0.002830485 0.004138724 0.001497048 -0.001397825 -0.003271405 -0.001595105 -0.002600179 0.003027967 0.001923990 -0.003096484 -0.006640165 0.000129324 -0.005399613 -0.000852329 0.000499025 0.010290744 -0.000565732 0.000221907 0.010236610 0.010878078 0.000308200 0.070390922 0.011544915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.185580796367 -668.185616138709 -0.000035342343 -668.185615607212 0.000000531497 -668.185616370130 -0.000000762918 -668.185616380427 -0.000000010298 -668.185616395727 -0.000000015300 -668.185616396257 -0.000000000530 -668.185616396294 -0.000000000038 -668.185616396320 -0.000000000025 -668.185616396 9 6.649352244737e+02 -3.381726471995e+03 1.136489335631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -18.844819 -18.739067 -14.052011 -10.015143 -9.972106 -9.971528 -9.951631 -9.934741 -9.924350 -9.922537 -9.906989 -9.906458 -9.902492 -9.901745 -9.896045 -1.031066 -0.952052 -0.869181 -0.769970 -0.745154 -0.708811 -0.677204 -0.674650 -0.647241 -0.592348 -0.556843 -0.548279 -0.534524 -0.504289 -0.486967 -0.461565 -0.443869 -0.430483 -0.423343 -0.406757 -0.394937 -0.392168 -0.379655 -0.373709 -0.370141 -0.358427 -0.355000 -0.346560 -0.329502 -0.322424 -0.314956 -0.300768 -0.264278 -0.255656 -0.227230 -0.222207 -0.205584 -0.194259 -0.083178 -0.034869 -0.032062 -0.009062 0.029939 0.067459 0.072839 0.093001 0.103915 0.106018 0.109111 0.113781 0.127800 0.134253 0.137291 0.142619 0.147519 0.158947 0.168684 0.180149 0.181549 0.206176 0.214839 0.223793 0.233072 0.240337 0.242378 0.261981 0.269893 0.274396 0.283733 0.293033 0.296181 0.306235 0.314380 0.328218 0.330233 0.337317 0.344947 0.348459 0.352633 0.357026 0.368447 0.372812 0.378070 0.385117 0.388678 0.400927 0.409946 0.414699 0.424359 0.425800 0.437091 0.444596 0.459652 0.472984 0.482665 0.488626 0.511602 0.515217 0.536838 0.574784 0.584180 0.607075 0.619885 0.621883 0.633381 0.647287 0.659126 0.663535 0.710961 0.731860 0.759420 0.799539 0.802796 0.836389 0.862527 0.880732 0.883378 0.908963 0.927311 0.936019 0.939761 0.972055 0.980151 1.005355 1.036640 1.046243 1.067992 1.092590 1.097956 1.123348 1.139317 1.170184 1.198563 1.224801 1.279104 1.316779 1.351103 1.353994 1.489517 1.523437 1.699536 1.724797 22.278819 22.344457 22.421789 22.536607 22.548582 22.560461 22.564907 22.622089 22.636848 22.683255 22.706526 22.776282 31.527268 41.495367 41.557152 29.115776 29.117318 22.046318 15.957430 15.954760 15.956492 15.957446 15.956942 15.955605 15.954658 15.954672 15.955690 15.955638 15.956102 15.954371 2.486798 2.435047 2.079775 1.531370 1.819767 1.768117 1.619593 1.662989 1.630154 1.648153 1.615822 1.538892 1.581543 1.478147 1.333885 1.325478 1.606874 1.419206 1.224468 1.392789 1.297746 1.407445 1.395590 1.341717 1.364999 1.302505 1.983336 1.672124 2.088417 1.119143 1.503067 1.388857 1.576315 1.467290 1.462442 1.307525 2.208544 1.632469 1.912303 1.404308 1.587236 1.717213 1.978022 1.856841 1.694130 1.470938 1.410473 1.577780 1.279251 1.552278 1.266770 1.704810 1.289938 1.342607 1.276091 1.235133 2.119348 1.370022 1.385331 1.361053 1.367586 1.281177 1.441671 1.186012 1.594939 1.437825 1.267197 1.719961 1.396106 1.377066 1.789746 1.426567 1.962401 1.399464 1.680558 1.858825 1.381838 1.460658 1.570731 2.023284 1.845498 1.754158 1.835712 1.600963 1.741065 1.943551 1.776406 1.959873 1.761472 1.720816 1.820709 2.304287 2.068436 1.766472 1.936762 1.908573 2.463709 2.295276 2.332619 2.147188 2.197533 2.176395 3.088949 2.561331 2.909291 2.413505 1.932610 1.894178 2.838193 2.667892 2.611768 2.723777 2.593154 2.677328 2.591086 2.845921 2.874191 2.815129 2.788491 2.834251 2.981431 2.881210 2.884028 2.765986 3.007281 2.907689 2.904537 2.906084 2.701867 2.659400 2.604322 2.720668 2.690495 2.656304 2.965279 2.810475 2.827386 2.804587 2.953334 4.044395 5.142324 5.347079 57.408388 57.408068 57.403106 57.404418 57.395469 57.407119 57.405368 57.388210 57.391428 57.396663 57.386870 57.381426 80.070595 105.844117 105.845062 6.649352244737D+02 PT2275.800S Sat Feb 3 12:16:01 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.245688 -0.225639 -0.260790 0.459949 0.135872 0.197446 -0.644154 -0.327690 -0.376958 -0.231865 -0.224066 -0.340724 -0.250649 -0.270311 -0.167315 0.239115 0.248205 0.241180 0.280075 0.249520 0.230596 0.228077 0.289510 0.231923 0.265784 0.268598 0.00000 -9.97153 -9.95163 -9.93474 -9.92435 -9.92254 -9.90699 -9.90646 -9.90249 -9.90175 -9.89604 -1.03107 -0.95205 -0.86918 -0.76997 -0.74515 -0.70881 -0.67720 -0.67465 -0.64724 -0.59235 -0.55684 -0.54828 -0.53452 -0.50429 -0.48697 -0.46156 -0.44387 -0.43048 -0.42334 -0.40676 -0.39494 -0.39217 -0.37966 -0.37371 -0.37014 -0.35843 -0.35500 -0.34656 -0.32950 -0.32242 -0.31496 -0.30077 -0.26428 -0.25566 -0.22723 -0.22221 -0.20558 -0.19426 -0.08318 -0.03487 -0.03206 -0.00906 0.02994 0.06746 0.07284 0.09300 0.10391 0.10602 0.10911 0.11378 0.12780 0.13425 0.13729 0.14262 0.14752 0.15895 0.16868 0.18015 0.18155 0.20618 0.21484 0.22379 0.23307 0.24034 0.24238 0.26198 0.26989 0.27440 0.28373 0.29303 0.29618 0.30623 0.31438 0.32822 0.33023 0.33732 0.34495 0.34846 0.35263 0.35703 0.36845 0.37281 0.37807 0.38512 0.38868 0.40093 0.40995 0.41470 0.42436 0.42580 0.43709 0.44460 0.45965 0.47298 0.48266 0.48863 0.51160 0.51522 0.53684 0.57478 0.58418 0.60708 0.61988 0.62188 0.63338 0.64729 0.65913 0.66353 0.71096 0.73186 0.75942 0.79954 0.80280 0.83639 0.86253 0.88073 0.88338 0.90896 0.92731 0.93602 0.93976 0.97206 0.98015 1.00535 1.03664 1.04624 1.06799 1.09259 1.09796 1.12335 1.13932 1.17018 1.19856 1.22480 1.27910 1.31678 1.35110 1.35399 1.48952 1.52344 1.69954 1.72480 22.27882 22.34446 22.42179 22.53661 22.54858 22.56046 22.56491 22.62209 22.63685 22.68326 22.70653 22.77628 31.52727 41.49537 41.55715 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 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 -18.84482 -18.73907 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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 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 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85925 0.95707 0.90182 1.07657 1.14778 1.19047 0.22771 0.32417 0.42412 1.13253 0.85918 0.97261 0.87029 1.30482 1.02859 1.04027 0.43991 0.22537 0.39029 1.15918 0.83105 0.81756 0.73808 0.95870 0.96440 1.15193 0.10804 0.06922 0.42549 1.17441 0.81410 0.76370 0.32998 0.79881 0.94586 0.81723 -0.10381 -0.12916 0.17333 1.17449 0.81406 0.78638 0.24429 0.88133 0.85118 0.77062 0.09898 0.05520 0.17343 1.17444 0.81389 0.77008 0.39667 0.93579 0.74874 0.85175 -0.05261 -0.00493 0.18864 1.17424 0.81434 0.73461 0.72548 0.96760 0.77761 0.94522 0.20507 0.09441 0.21280 1.17437 0.81406 0.75476 0.54783 0.93033 0.92112 0.76692 0.03900 0.14201 0.23150 1.17435 0.81409 0.74947 0.54246 0.91692 0.92034 0.78926 0.02945 0.17556 0.25066 1.17442 0.81411 0.75530 0.53581 0.91321 0.92827 0.76185 -0.00325 0.11777 0.23035 1.17441 0.81413 0.75425 0.53239 0.91468 0.92184 0.76932 0.05007 0.06513 0.23753 1.17437 0.81416 0.75544 0.53737 0.88472 0.93447 0.80252 0.01036 0.18572 0.22609 1.17441 0.81417 0.75456 0.52932 0.93305 0.90169 0.77250 0.14718 -0.00928 0.23118 1.17437 0.81425 0.75531 0.48686 0.94457 0.87315 0.81156 0.16164 0.02161 0.21803 1.17448 0.81413 0.77626 0.45704 0.71149 0.96125 0.86165 0.04415 0.14242 0.21515 0.51102 0.24434 0.51228 0.23420 0.51123 0.24555 0.50597 0.18787 0.51839 0.23712 0.51590 0.25796 0.51637 0.25962 0.50747 0.20813 0.51586 0.25551 0.50957 0.23224 0.50966 0.22720 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.241356 -0.263861 -0.223663 0.415544 0.150053 0.177548 -0.651376 -0.321905 -0.362558 -0.227843 -0.233737 -0.325217 -0.248798 -0.261348 -0.158028 0.244640 0.253514 0.243223 0.306159 0.244492 0.226145 0.224012 0.284400 0.228630 0.258196 0.263136 0.00000 6.55830598e-01 1.28598015e+00 -1.45820147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6670 3.2686 -0.3706 3.6878 -66.6338 -83.1647 -90.7830 2.0320 -0.4075 2.4260 13.5600 -2.9709 -10.5892 2.0320 -0.4075 2.4260 47.0037 3.2891 -6.4714 -5.2200 -4.7895 15.4584 6.3271 -1.0547 -2.0207 3.6626 -3665.7130 -722.7107 -183.2475 -28.3931 -10.8706 -43.5477 -16.6074 -4.8201 -38.3272 -751.2909 -819.5619 -150.9679 52.4980 1.3240 -20.1958 0 -668.1856164 7.988E-9 5.484E-5 10.0815455,-2.2087706,-7.8727748,1.5107687,-0.3029817,1.8036919 C01 [X(C12H11N1O2)] 0.6558306 1.2859802 -0.1458201 @ 0.000076907 0.000042875 -0.000143032 -0.000024876 0.000067163 0.000010054 0.000010353 0.000027663 0.000031786 -0.000064494 0.000001497 -0.000017874 -0.000000073 -0.000212279 -0.000054287 -0.000006048 0.000053250 0.000112303 0.000038052 0.000101153 0.000009293 0.000041424 -0.000019539 -0.000015005 -0.000012395 0.000038536 0.000021307 -0.000012684 -0.000030266 -0.000003975 -0.000006098 0.000020720 0.000003683 0.000148612 -0.000001234 0.000026763 0.000004654 0.000003387 -0.000000805 0.000004192 -0.000067009 -0.000133072 -0.000197613 -0.000001030 0.000138361 0.000006827 -0.000009448 -0.000008674 0.000008453 -0.000013578 -0.000005771 -0.000002220 -0.000016784 0.000001551 0.000022584 0.000003393 0.000012890 0.000021887 -0.000011220 0.000003192 -0.000020249 0.000005084 0.000000645 -0.000013188 -0.000002761 0.000005018 -0.000064247 -0.000014488 -0.000017852 -0.000014356 0.000002071 -0.000004063 0.000021539 0.000025089 0.000015807 0.000033054 0.000007756 0.000011754 190.13389999999993 AuxInfo=1/0/N:7,13,10,11,14,8,9,12,15,4,6,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26OO1NC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s3;s4;s4;s8;s9;s6;s10s11;s12;s1s14;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000249485 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:7,13,10,11,14,8,9,12,15,4,6,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26OO1NC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s3;s4;s4;s8;s9;s6;s10s11;s12;s1s14;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12706.inp" -scrdir="/scratch/" chk=000249485-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 000249485 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000211 0.000060 0.123871 0.033849 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.949468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 912.1162917017 172 404 172 53 53 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 0 190.13389999999993 AuxInfo=1/0/N:7,13,10,11,14,8,9,12,15,4,6,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26OO1NC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s3;s4;s4;s8;s9;s6;s10s11;s12;s1s14;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.630950 0.000000 2.998506 2.367121 0.000000 4.362302 2.916817 1.444917 0.000000 2.555659 1.274835 1.406525 2.501689 0.000000 1.422945 2.356047 2.496207 3.832088 1.486947 0.000000 2.805784 3.689253 1.485686 2.495320 2.512745 2.912905 0.000000 5.338024 2.803848 2.521350 1.424231 3.021077 4.502657 3.794222 0.000000 5.078803 4.302523 2.464170 1.424442 3.739962 4.885895 2.845250 2.450047 0.000000 6.654809 4.133115 3.798323 2.454757 4.416928 5.890957 4.914902 1.411368 2.811317 0.000000 6.453455 5.263140 3.766095 2.463587 4.937216 6.189966 4.234830 2.827790 1.410045 2.432551 0.000000 2.288324 2.940429 3.799970 5.073697 2.586040 1.391125 4.227053 5.526387 6.221015 6.920896 7.485929 0.000000 7.148328 5.208177 4.299868 2.855927 5.223751 6.627348 5.109571 2.461592 2.451414 1.412689 1.412699 7.801036 0.000000 2.287085 4.293696 4.749356 6.110760 3.739139 2.286799 4.824905 6.752120 7.091017 8.139744 8.423328 1.441684 8.898906 0.000000 1.402612 4.567926 4.351794 5.731397 3.690128 2.264758 4.119082 6.621968 6.481074 7.966259 7.852983 2.271190 8.522950 1.386553 0.000000 3.877811 4.359959 2.113541 2.605385 3.327419 3.911589 1.102471 3.858803 2.636648 4.787584 3.881620 5.174818 4.814186 5.821248 5.144555 0.000000 2.377460 3.827750 2.125299 3.382492 2.620154 2.538732 1.098244 4.531067 3.915541 5.758165 5.293612 3.664541 6.091369 4.132486 3.489429 1.784453 0.000000 2.738255 4.318629 2.164121 2.999256 3.111399 3.286729 1.104190 4.390311 2.995475 5.404990 4.361710 4.621610 5.412290 4.980655 4.022510 1.801653 1.782449 0.000000 5.261645 2.116034 2.759327 2.177341 2.741599 4.193475 4.161319 1.089297 3.437727 2.178200 3.917061 4.997855 3.448107 6.330595 6.421800 4.372606 4.683538 4.862347 0.000000 4.801087 4.847824 2.687193 2.192859 4.034202 4.912968 2.505067 3.448925 1.093722 3.904565 2.160259 6.297966 3.431564 6.972979 6.176918 2.275743 3.591202 2.338494 4.353095 0.000000 7.460799 4.550827 4.679999 3.439986 5.084369 6.564084 5.885111 2.163033 3.907161 1.095900 3.429554 7.457325 2.178185 8.751805 8.715689 5.777310 6.655474 6.429145 2.492657 5.000443 0.000000 7.133120 6.295112 4.630803 3.449542 5.873786 7.034206 4.848583 3.923562 2.167365 3.431047 1.095856 8.371314 2.180667 9.213793 8.525037 4.400264 5.925635 4.807025 5.012814 2.470583 4.343610 0.000000 3.333449 2.835791 4.274531 5.397930 2.936405 2.198599 4.924911 5.582299 6.674726 6.946268 7.847437 1.087306 7.977836 2.276241 3.328037 5.783032 4.407928 5.455854 4.868848 6.905509 7.335385 8.806226 0.000000 8.229844 6.211593 5.395015 3.951150 6.298907 7.711039 6.169574 3.453522 3.445159 2.184438 2.183294 8.868161 1.095226 9.978296 9.603871 5.813063 7.160725 6.435427 4.352921 4.334205 2.518520 2.520605 9.010887 0.000000 3.336120 5.179755 5.818713 7.171202 4.756347 3.340022 5.885103 7.750153 8.175319 9.138860 9.501563 2.268983 9.944837 1.087943 2.210976 6.859578 5.137316 6.035039 7.257988 8.058787 9.700915 10.299561 2.762052 11.019581 0.000000 2.112857 5.569454 5.088099 6.436145 4.617434 3.268076 4.625788 7.443147 7.010108 8.744690 8.384369 3.350112 9.177146 2.281816 1.086718 5.608418 4.019898 4.314775 7.342430 6.556865 9.553077 8.952226 4.391471 10.245539 2.789465 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:7,13,10,11,14,8,9,12,15,4,6,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26OO1NC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s3;s4;s4;s8;s9;s6;s10s11;s12;s1s14;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8156303 0.3088184 0.2711743 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= 6328 NPrTT= 32733 LenC2= 5762 LenP2D= 19548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.57D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.912661404548 -667.690518233590 0.222143170958 -668.070063598398 -0.379545364808 -668.115252653292 -0.045189054894 -668.175719356529 -0.060466703237 -668.184450973339 -0.008731616810 -668.185454188440 -0.001003215101 -668.185545443704 -0.000091255264 -668.185564544871 -0.000019101167 -668.185644250529 -0.000079705658 -668.185644096015 0.000000154514 -668.185644511456 -0.000000415440 -668.185644568796 -0.000000057340 -668.185644612085 -0.000000043289 -668.185644616223 -0.000000004138 -668.185644616266 -0.000000000043 -668.185644616282 -0.000000000016 -668.185644616 17 6.649350663845e+02 -3.381726133084e+03 1.136489130382e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281481. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.79D-15 1.23D-09 XBig12= 5.20D+02 1.17D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 1.44D+02 2.26D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 6.24D-01 8.77D-02. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 2.90D-04 1.78D-03. 59 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 7.24D-08 2.17D-05. 12 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 6.11D-12 2.08D-07. 3 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 9.73D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 386 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.551 0.922 140.990 3.026 6.792 65.137 399.169 5.969 328.306 8.952 21.523 101.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1209.600S Sat Feb 3 12:21:13 2018 -18.84482 -18.73907 -14.05200 -10.01514 -9.97211 -9.97152 -9.95164 -9.93474 -9.92435 -9.92254 -9.90700 -9.90647 -9.90250 -9.90176 -9.89605 -1.03107 -0.95205 -0.86918 -0.76998 -0.74516 -0.70881 -0.67720 -0.67465 -0.64724 -0.59235 -0.55684 -0.54828 -0.53453 -0.50429 -0.48697 -0.46157 -0.44387 -0.43049 -0.42334 -0.40676 -0.39494 -0.39217 -0.37966 -0.37371 -0.37014 -0.35842 -0.35500 -0.34656 -0.32950 -0.32244 -0.31496 -0.30077 -0.26428 -0.25566 -0.22723 -0.22221 -0.20558 -0.19426 -0.08318 -0.03487 -0.03206 -0.00906 0.02994 0.06746 0.07284 0.09298 0.10391 0.10601 0.10911 0.11378 0.12780 0.13425 0.13729 0.14261 0.14751 0.15894 0.16868 0.18014 0.18155 0.20618 0.21483 0.22380 0.23308 0.24034 0.24238 0.26198 0.26988 0.27439 0.28370 0.29299 0.29618 0.30621 0.31439 0.32822 0.33026 0.33731 0.34493 0.34849 0.35264 0.35703 0.36847 0.37282 0.37806 0.38512 0.38868 0.40087 0.40995 0.41457 0.42432 0.42578 0.43711 0.44461 0.45963 0.47301 0.48265 0.48861 0.51156 0.51523 0.53682 0.57478 0.58417 0.60709 0.61988 0.62186 0.63336 0.64729 0.65911 0.66360 0.71096 0.73185 0.75944 0.79951 0.80282 0.83640 0.86256 0.88073 0.88338 0.90896 0.92731 0.93602 0.93976 0.97206 0.98013 1.00537 1.03666 1.04625 1.06805 1.09260 1.09796 1.12336 1.13930 1.17018 1.19856 1.22480 1.27908 1.31678 1.35112 1.35399 1.48953 1.52345 1.69955 1.72479 22.27881 22.34446 22.42179 22.53661 22.54858 22.56045 22.56490 22.62209 22.63684 22.68325 22.70652 22.77627 31.52728 41.49537 41.55715 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.241357 -0.263904 -0.223648 0.415585 0.150143 0.177528 -0.651415 -0.321985 -0.362630 -0.227881 -0.233709 -0.325203 -0.248780 -0.261333 -0.158033 0.244680 0.253501 0.243219 0.306149 0.244538 0.226164 0.224015 0.284405 0.228618 0.258203 0.263132 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 O O N C C C C C C C C C C C C -0.241357 -0.263904 -0.223648 0.415585 0.150143 0.177528 0.089985 -0.015837 -0.118092 -0.001718 -0.009694 -0.040798 -0.020162 -0.003130 0.105099 0.00000 7.07139531e-01 -1.22957657e+00 3.05114816e-01 2.38550753e+02 9.21516656e-01 1.40990056e+02 3.02601706e+00 6.79178307e+00 6.51371730e+01 -7.6175 -0.0010 -0.0009 -0.0002 4.3814 9.9268 24.4611 45.8362 60.0449 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 24.3281 45.8212 60.0383 114.2779 162.7699 196.3578 213.9916 249.4547 286.0281 317.8729 357.2109 392.8111 410.1905 456.3545 520.6928 574.2865 587.9444 606.9748 615.9723 660.9625 696.3998 720.7131 739.4306 765.9324 779.0438 838.8876 840.1415 870.2352 878.0703 900.9612 914.0817 971.4378 984.5962 993.8605 999.9539 1019.2584 1033.5353 1054.8968 1089.6270 1099.6180 1116.4703 1132.8975 1172.9856 1187.5600 1198.5213 1202.4812 1245.8686 1319.6629 1348.2525 1363.1611 1380.8783 1439.5374 1443.8716 1463.6976 1482.7107 1485.6183 1490.9995 1542.4130 1559.6143 1586.7851 1612.3166 2998.7390 3087.5093 3126.9859 3134.1240 3137.5753 3156.7849 3169.1878 3212.5776 3225.8569 3246.1919 3265.6087 4.7989 4.7745 4.5988 5.1817 4.0159 4.3275 4.1500 1.3578 4.8279 5.4923 4.2131 3.0064 2.8529 6.6665 3.2602 5.5953 3.0798 5.5278 6.2878 6.1848 1.9668 5.2534 1.2922 1.9661 4.3668 1.2484 1.3410 6.0602 4.4721 1.3992 1.4215 1.3564 5.4801 1.3268 1.8599 3.0288 2.1721 2.4946 1.6887 1.8506 1.4314 1.5358 1.0926 2.7832 1.3208 1.6191 3.1881 1.5794 2.9625 2.6781 8.2729 1.7363 1.5156 3.9735 1.3395 1.6279 1.0860 8.4876 6.2360 6.4569 6.0765 1.0369 1.1013 1.0850 1.0984 1.0906 1.0946 1.0985 1.0939 1.0911 1.0989 1.1095 0.0017 0.0059 0.0098 0.0399 0.0627 0.0983 0.1120 0.0498 0.2327 0.3270 0.3167 0.2733 0.2828 0.8180 0.5208 1.0873 0.6273 1.1999 1.4056 1.5920 0.5620 1.6077 0.4163 0.6796 1.5615 0.5176 0.5577 2.7040 2.0315 0.6692 0.6998 0.7542 3.1301 0.7721 1.0957 1.8539 1.3671 1.6356 1.1813 1.3184 1.0513 1.1614 0.8857 2.3126 1.1178 1.3794 2.9156 1.6206 3.1728 2.9321 9.2944 2.1200 1.8616 5.0156 1.7350 2.1169 1.4224 11.8970 8.9370 9.5788 9.3069 5.4938 6.1857 6.2505 6.3567 6.3257 6.4268 6.5005 6.6518 6.6900 6.8226 6.9714 1.0856 1.2890 3.7395 1.4784 2.5436 2.2553 4.5120 0.5494 0.1476 3.8317 1.4809 3.2484 0.2479 1.5772 13.5855 6.9495 8.1407 0.4578 1.0044 12.0946 50.1798 2.0383 81.9966 86.6270 4.9851 0.7196 21.7873 6.5534 30.7642 1.7070 8.8916 0.6204 0.2562 0.9918 14.4574 30.5512 36.0621 92.6483 16.2140 34.7136 12.4752 27.8027 0.1326 3.5667 4.2221 17.8038 7.0365 75.6311 265.9118 18.8442 1.5409 5.1266 12.4708 65.1343 125.9295 36.3921 34.1331 167.8164 56.9990 14.5987 30.4400 33.3597 22.4811 1.6004 15.3953 14.8752 36.5909 15.7442 9.2077 2.9904 0.8507 0.3481 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.06 0.05 -0.15 0.02 0.04 0.23 0.00 0.02 0.05 0.01 0.00 0.02 0.01 0.03 0.11 0.00 0.01 0.04 0.02 0.02 0.04 0.02 0.01 -0.19 -0.01 -0.03 0.17 0.03 -0.01 -0.24 0.00 -0.04 0.12 0.03 -0.05 0.12 0.02 -0.03 -0.09 -0.01 -0.05 -0.03 -0.06 0.02 -0.19 0.07 0.04 0.11 0.06 0.00 -0.05 -0.07 0.00 0.04 0.02 0.03 -0.29 -0.03 -0.05 0.33 0.04 0.01 -0.41 0.00 -0.07 0.24 0.08 -0.09 0.26 0.02 -0.04 -0.13 0.00 -0.08 -0.02 -0.11 0.04 -0.33 -0.06 -0.04 0.11 -0.01 0.02 0.15 0.00 0.02 0.14 0.01 0.01 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