Gaussian 09 GINC-KIMIK2103 CBGUSER 000161625 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.10059999999993 0 1 AuxInfo=1/0/N:12,11,8,10,13,7,6,9,14,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,13.1/rA:23OO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s5;s6;s2s5;s8s9;s6;s11;s1s12;s3s4s7;s7;s7;s5;s8;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14886.inp" -scrdir="/scratch/" chk=000161625.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000161625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 6 13 9 14 23 14 7 9 17 8 11 14 15 16 10 18 10 19 12 20 13 21 22 1.328 1.3591 1.2266 1.3533 0.9809 1.2251 1.4459 1.3847 1.0159 1.4736 1.3402 1.507 1.094 1.0935 1.3411 1.0877 1.4908 1.0851 1.4152 1.0808 1.3754 1.0805 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 7 7 9 1 1 8 5 5 5 14 14 15 6 6 10 2 2 5 8 8 9 6 6 12 11 11 13 1 1 12 3 3 4 1 3 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 13 23 9 17 17 8 11 11 14 15 16 15 16 16 10 18 18 5 10 10 9 19 19 12 20 20 13 21 21 12 22 22 4 7 7 104.4387 111.9963 123.063 117.1524 119.7775 119.9715 114.771 125.2573 112.9116 109.1695 107.2544 108.5571 108.6665 110.2719 124.5741 115.4377 119.9874 125.6839 122.5257 111.7904 119.9205 121.5991 118.48 104.1057 128.5752 127.3191 106.1206 127.6184 126.261 110.564 115.6307 133.8053 123.2039 113.5753 123.2207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 23 23 9 9 9 17 17 17 7 7 17 17 1 1 11 11 1 1 8 8 5 5 15 15 16 16 6 6 18 18 2 2 5 5 6 6 20 20 11 11 21 21 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 6 6 13 13 14 14 7 7 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 14 14 14 14 14 14 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 8 11 12 22 4 7 14 15 16 14 15 16 2 10 2 10 10 18 10 18 12 20 12 20 3 4 3 4 3 4 9 19 9 19 8 19 8 19 13 21 13 21 1 22 1 22 179.906 -0.004 0.0134 179.9996 0.0452 179.9679 90.0016 -30.8437 -150.3207 -89.0267 150.128 30.651 -0.0047 179.9777 178.9992 -1.0184 1.3011 -179.0342 -178.799 0.8657 -0.0064 179.9692 -179.911 0.0646 0.5624 -179.5149 121.7556 -58.3216 -118.2986 61.6242 179.5682 -0.1729 -0.0823 -179.8233 0.6094 -179.6416 -179.3737 0.3753 0.0141 179.998 -179.9619 0.022 -0.0175 179.9998 179.9983 0.0157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4558 LenP2D= 15475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.09D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00225 0.00767 0.00905 0.01118 0.01868 0.01901 0.02008 0.02058 0.02129 0.02294 0.02365 0.02396 0.02710 0.02865 0.03932 0.04055 0.05246 0.06103 0.06335 0.10799 0.13734 0.14102 0.15269 0.16002 0.16013 0.16030 0.16062 0.16231 0.18937 0.21600 0.22003 0.22630 0.22796 0.24372 0.24546 0.25250 0.25682 0.28038 0.29963 0.33209 0.34128 0.34691 0.35093 0.35392 0.35667 0.35869 0.35943 0.36033 0.36740 0.38190 0.40267 0.42432 0.45378 0.45833 0.48013 0.51187 0.52346 0.54374 0.54623 0.57148 0.86092 0.91443 RFO step: Lambda=-2.83781154D-07. 1 2 3 0.00137017 0.00000319 0.00000000 0.00000154 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.68672 2.64965 2.41208 2.65686 1.87947 2.35526 2.75782 2.62564 1.93019 2.71883 2.64046 2.86548 2.09473 2.09418 2.58766 2.07520 2.80684 2.07291 2.72390 2.05703 2.62190 2.05588 2.05342 1.86261 1.91566 2.09431 2.06038 2.12847 2.07860 1.89517 2.30941 1.98115 1.93800 1.93556 1.88497 1.88735 1.82959 2.20359 2.03211 2.04748 2.11132 2.16495 2.00692 2.09460 2.10552 2.08307 1.87961 2.18841 2.21517 1.86311 2.21732 2.20276 1.92428 2.01953 2.33937 2.13745 1.95800 2.18773 -3.14109 0.00042 -0.00035 3.14133 -0.00094 -3.14087 -3.11809 1.03755 -0.98927 0.01644 -2.11110 2.14526 -0.00246 3.13839 -3.13670 0.00414 0.00167 -3.14055 -3.13982 0.00115 -0.00033 3.14149 3.14117 -0.00020 -0.00661 3.13670 2.15018 -0.98970 -2.16202 0.98129 3.14070 -0.00079 -0.00026 3.14143 0.00250 -3.13919 -3.13832 0.00317 0.00011 -3.14156 3.14148 -0.00019 0.00015 -3.14155 -3.14136 0.00011 -0.00013 0.00012 0.00020 0.00011 0.00001 -0.00013 0.00009 -0.00001 0.00004 0.00002 -0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00006 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00008 0.00003 0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00004 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00006 -0.00006 -0.00004 0.00010 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00014 0.00015 0.00010 -0.00002 -0.00004 -0.00003 -0.00017 -0.00030 -0.00002 -0.00002 -0.00006 -0.00016 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00014 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00011 -0.00030 0.00020 0.00006 0.00005 -0.00011 -0.00005 0.00024 0.00003 0.00004 0.00002 -0.00030 0.00003 0.00015 -0.00018 0.00001 -0.00011 0.00010 -0.00003 -0.00010 0.00013 0.00000 -0.00015 0.00016 0.00006 0.00000 -0.00006 -0.00009 -0.00017 0.00026 -0.00002 -0.00004 0.00006 0.00000 0.00006 -0.00002 -0.00002 -0.00005 0.00009 0.00317 0.00297 0.00318 0.00411 0.00392 0.00413 -0.00015 0.00021 -0.00113 -0.00077 0.00012 0.00004 0.00004 -0.00004 -0.00007 -0.00002 0.00001 0.00005 -0.00350 -0.00335 -0.00320 -0.00305 -0.00351 -0.00337 -0.00007 0.00008 0.00001 0.00016 -0.00018 -0.00033 -0.00055 -0.00070 0.00005 0.00008 0.00001 0.00003 -0.00002 -0.00003 -0.00004 -0.00005 -0.00023 0.00024 0.00018 0.00024 0.00004 -0.00010 0.00031 0.00016 0.00011 0.00005 0.00003 0.00003 0.00009 -0.00004 -0.00002 -0.00002 -0.00008 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00006 0.00039 -0.00002 0.00016 -0.00013 0.00003 0.00012 -0.00015 -0.00019 -0.00006 0.00008 0.00006 0.00012 0.00001 -0.00005 0.00007 -0.00002 -0.00012 -0.00003 0.00015 -0.00003 0.00006 -0.00003 -0.00004 0.00000 0.00004 0.00001 0.00003 -0.00005 -0.00003 -0.00018 0.00021 -0.00028 -0.00011 0.00039 -0.00025 -0.00073 0.00072 0.00038 0.00007 0.00019 -0.00099 -0.00089 -0.00091 0.00067 0.00077 0.00075 0.00047 0.00048 -0.00125 -0.00124 -0.00050 -0.00041 0.00012 0.00021 0.00048 0.00029 -0.00010 -0.00028 -0.00011 0.00002 -0.00028 -0.00015 -0.00018 -0.00005 -0.00004 -0.00014 -0.00013 -0.00023 0.00023 0.00034 0.00022 0.00033 -0.00004 -0.00020 0.00016 -0.00001 -0.00043 0.00000 -0.00027 0.00016 -0.00037 0.00039 0.00028 0.00021 0.00001 -0.00012 0.00014 -0.00015 0.00010 0.00003 -0.00003 -0.00013 0.00008 -0.00003 0.00000 -0.00001 -0.00012 -0.00001 -0.00015 -0.00002 -0.00004 0.00001 -0.00003 -0.00007 0.00037 0.00009 -0.00015 0.00007 0.00009 0.00017 -0.00026 -0.00024 0.00017 0.00011 0.00010 0.00014 -0.00029 -0.00003 0.00022 -0.00020 -0.00012 -0.00014 0.00025 -0.00006 -0.00004 0.00010 -0.00005 -0.00015 0.00020 0.00007 0.00003 -0.00010 -0.00012 -0.00035 0.00047 -0.00030 -0.00015 0.00045 -0.00025 -0.00067 0.00070 0.00037 0.00002 0.00029 0.00218 0.00209 0.00227 0.00478 0.00469 0.00487 0.00032 0.00070 -0.00238 -0.00201 -0.00038 -0.00037 0.00017 0.00018 0.00041 0.00027 -0.00009 -0.00023 -0.00361 -0.00333 -0.00347 -0.00319 -0.00369 -0.00341 -0.00011 -0.00007 -0.00012 -0.00007 0.00006 0.00001 -0.00033 -0.00037 0.00002 -0.00012 0.00016 0.00002 -0.00045 -0.00003 -0.00031 0.00011 2.68635 2.65004 2.41236 2.65707 1.87947 2.35514 2.75796 2.62549 1.93029 2.71886 2.64043 2.86535 2.09481 2.09416 2.58766 2.07519 2.80672 2.07290 2.72375 2.05701 2.62186 2.05588 2.05339 1.86253 1.91603 2.09440 2.06023 2.12855 2.07869 1.89534 2.30915 1.98092 1.93818 1.93567 1.88507 1.88749 1.82930 2.20357 2.03233 2.04729 2.11120 2.16481 2.00717 2.09454 2.10548 2.08317 1.87956 2.18826 2.21536 1.86318 2.21735 2.20265 1.92416 2.01918 2.33984 2.13715 1.95785 2.18818 -3.14134 -0.00026 0.00034 -3.14149 -0.00092 -3.14059 -3.11592 1.03964 -0.98700 0.02122 -2.10642 2.15013 -0.00213 3.13909 -3.13909 0.00213 0.00129 -3.14091 -3.13966 0.00133 0.00008 -3.14143 3.14108 -0.00043 -0.01022 3.13337 2.14671 -0.99289 -2.16572 0.97788 3.14059 -0.00085 -0.00038 3.14136 0.00256 -3.13918 -3.13865 0.00280 0.00013 3.14150 -3.14155 -0.00017 -0.00029 -3.14159 3.14151 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000040 0.008512 0.001370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.618152e-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 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 6 13 9 14 23 14 7 9 17 8 11 14 15 16 10 18 10 19 12 20 13 21 22 1.4218 1.4021 1.2764 1.4059 0.9946 1.2463 1.4594 1.3894 1.0214 1.4387 1.3973 1.5163 1.1085 1.1082 1.3693 1.0981 1.4853 1.0969 1.4414 1.0885 1.3875 1.0879 1.0866 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 6 14 7 7 9 1 1 8 5 5 5 14 14 15 6 6 10 2 2 5 8 8 9 6 6 12 11 11 13 1 1 12 3 3 4 1 3 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 13 23 9 17 17 8 11 11 14 15 16 15 16 16 10 18 18 5 10 10 9 19 19 12 20 20 13 21 21 12 22 22 4 7 7 106.7194 109.7591 119.9949 118.0512 121.9526 119.0952 108.5854 132.3194 113.5116 111.0394 110.8997 108.0008 108.137 104.8277 126.2566 116.4312 117.3121 120.9696 124.0425 114.9879 120.0117 120.6373 119.351 107.6936 125.3867 126.9197 106.7483 127.0431 126.2087 110.2533 115.7108 134.0359 122.467 112.1854 125.3476 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 13 13 6 6 23 23 9 9 9 17 17 17 7 7 17 17 1 1 11 11 1 1 8 8 5 5 15 15 16 16 6 6 18 18 2 2 5 5 6 6 20 20 11 11 21 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 6 6 13 13 14 14 7 7 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 14 14 14 14 14 14 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 8 11 12 22 4 7 14 15 16 14 15 16 2 10 2 10 10 18 10 18 12 20 12 20 3 4 3 4 3 4 9 19 9 19 8 19 8 19 13 21 13 21 1 22 1 -179.9715 0.0239 -0.0202 -180.0149 -0.0539 -179.9588 -178.6536 59.4473 -56.6813 0.9418 -120.9573 122.9141 -0.1408 179.8166 -179.7199 0.2374 0.0955 -179.94 -179.8986 0.0659 -0.0187 -180.006 179.9758 -0.0115 -0.3786 179.7197 123.1963 -56.7054 -123.8747 56.2237 179.9491 -0.0451 -0.0152 179.9907 0.1433 -179.8625 -179.8126 0.1816 0.0063 180.002 -180.0067 -0.011 0.0089 -179.9978 180.0131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10059999999993 AuxInfo=1/0/N:12,11,8,10,13,7,6,9,14,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,13.1/rA:23OO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s5;s6;s2s5;s8s9;s6;s11;s1s12;s3s4s7;s7;s7;s5;s8;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.112864 0.000000 6.647189 3.601440 0.000000 8.495322 4.521450 2.268894 0.000000 5.114420 2.324522 2.612791 3.614918 0.000000 1.327987 4.295098 6.386341 8.150188 4.873574 0.000000 6.555184 2.897045 2.394504 2.407232 1.445940 6.248356 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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 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 1.13226 0.85934 0.95753 0.85616 1.11376 1.14860 1.21892 0.21870 0.25665 0.41404 1.13243 0.85927 0.97012 0.83540 1.29883 1.05836 1.05533 0.44373 0.23221 0.36057 1.13229 0.85945 0.95369 0.85988 1.21989 1.21005 1.04780 0.41612 0.44571 0.23956 1.13249 0.85920 0.97527 0.83998 1.06647 1.07435 1.25545 0.21312 0.37890 0.42939 1.15912 0.83116 0.82305 0.69870 0.95635 1.01045 1.16019 0.10841 0.18970 0.43712 1.17426 0.81395 0.77509 0.25617 0.97084 0.77904 0.86286 -0.09427 -0.05441 0.15838 1.17420 0.81424 0.73785 0.62893 0.79185 0.98573 0.91561 0.04866 0.22443 0.14638 1.17440 0.81396 0.76152 0.51691 0.90574 0.93297 0.77438 0.02173 0.14569 0.19368 1.17447 0.81412 0.79306 0.17314 0.90601 0.84998 0.76512 0.08676 0.04499 0.12841 1.17434 0.81404 0.75298 0.53571 0.90784 0.91502 0.81480 0.06645 0.15202 0.24437 1.17424 0.81416 0.74927 0.50715 0.90923 0.94029 0.83249 0.03612 0.19743 0.23909 1.17432 0.81420 0.75473 0.48029 0.95238 0.88067 0.81921 0.16824 0.01083 0.22213 1.17438 0.81412 0.77406 0.44466 0.72679 0.97788 0.87438 0.05244 0.15040 0.21698 1.17460 0.81402 0.81551 0.18052 0.86865 0.74322 0.85130 0.08037 0.15590 0.11017 0.50469 0.20286 0.51263 0.23315 0.49902 0.19206 0.51141 0.21505 0.51926 0.24787 0.51221 0.21598 0.51374 0.22380 0.51421 0.22201 0.47618 0.13717 3.1821 -3.4453 0.7695 4.7527 -80.5300 -78.3894 -75.3196 8.6417 -3.2175 -1.4623 -2.4503 -0.3098 2.7601 8.6417 -3.2175 -1.4623 206.3961 -12.8419 -11.3309 10.3651 -27.9460 -7.9206 -35.0196 -8.3095 -0.7093 -17.9148 -5868.6102 -386.1530 -228.8970 20.5550 -42.5099 9.8449 -2.6124 62.4802 18.4048 -861.3301 -864.6150 -92.0508 -2.5395 8.8395 37.4974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:12,11,8,10,13,7,6,9,14,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,13.1/rA:23OO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s5;s6;s2s5;s8s9;s6;s11;s1s12;s3s4s7;s7;s7;s5;s8;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.211372 0.000000 7.067811 4.855732 0.000000 8.807091 5.196807 2.326242 0.000000 5.213099 2.320552 2.629702 3.673588 0.000000 1.421751 4.324348 7.169814 8.603080 4.929738 0.000000 6.651300 2.780995 2.426116 2.457528 1.459375 6.266574 0.000000 2.465905 2.887611 6.117371 7.330858 3.685162 1.438743 4.934545 0.000000 4.426571 1.276417 4.014504 4.893710 1.389427 3.842482 2.467319 2.473019 0.000000 2.943156 2.440912 4.758911 6.098343 2.424916 2.505056 3.788941 1.369330 1.485314 0.000000 2.289119 5.328748 8.553337 9.911029 6.246706 1.397274 7.527874 2.594089 5.066889 3.839254 0.000000 2.288642 6.575985 9.256002 10.836393 7.170349 2.292232 8.539493 3.715063 6.132298 4.754799 1.441423 0.000000 1.402135 6.480210 8.429413 10.206439 6.614125 2.265911 8.049068 3.624160 5.785965 4.312522 2.270536 1.387451 0.000000 7.567805 4.282290 1.405950 1.246349 2.488917 7.405716 1.516348 6.172366 3.786613 4.902684 8.733964 9.620073 8.965776 0.000000 7.048056 2.782023 3.165474 2.761235 2.126039 6.545565 1.108483 5.177093 2.786589 4.165955 7.738084 8.820074 8.424502 2.137033 0.000000 7.036176 2.746275 3.170959 2.760580 2.124085 6.524817 1.108195 5.153696 2.765900 4.150721 7.712910 8.799610 8.411062 2.138597 1.756579 0.000000 5.010545 3.246145 2.162855 3.837491 1.021414 5.013332 2.138931 3.967045 2.115634 2.602005 6.392898 7.138572 6.400123 2.591260 2.882196 2.889804 0.000000 3.436915 2.521972 6.590609 7.486634 4.004659 2.163900 5.031720 1.098149 2.634476 2.112092 2.868720 4.214761 4.428784 6.415101 5.132403 5.100986 4.520792 0.000000 2.656229 3.398448 4.456458 6.155822 2.627477 2.787615 4.086475 2.146915 2.237554 1.096935 4.184521 4.799827 4.051976 4.914072 4.594470 4.589792 2.357484 3.098427 0.000000 3.339110 5.379835 9.115797 10.269189 6.666280 2.213334 7.832204 3.001473 5.375701 4.358072 1.088532 2.268838 3.325742 9.142791 7.952362 7.921809 6.959864 2.861950 4.910074 0.000000 3.337378 7.567487 10.341653 11.919082 8.250430 3.346012 9.609391 4.743276 7.187086 5.830631 2.269503 1.087923 2.211771 10.705150 9.869601 9.847790 8.226401 5.136339 5.885902 2.750681 0.000000 2.113927 7.325187 8.739952 10.667589 7.184439 3.269389 8.641000 4.540685 6.512548 5.027725 3.349028 2.280726 1.086623 9.421289 9.071099 9.062278 6.830386 5.425380 4.560240 4.387617 2.787114 0.000000 7.899971 5.831733 0.994570 2.414004 3.623976 8.088974 3.291532 7.081007 5.009029 5.716356 9.479816 10.124653 9.235049 1.977704 3.949602 3.954801 3.114720 7.579586 5.338138 10.073529 11.205709 9.471737 0.000000 2.2648350 0.2099220 0.1923469 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= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4481 LenP2D= 15087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.07D-03 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.801414996149 -702.636659179233 0.164755816917 -703.000176098472 -0.363516919239 -703.010081750155 -0.009905651683 -703.094258620576 -0.084176870421 -703.105427178282 -0.011168557706 -703.106556680432 -0.001129502150 -703.106602010446 -0.000045330013 -703.106625208820 -0.000023198375 -703.106648092558 -0.000022883738 -703.106648096264 -0.000000003706 -703.106648199052 -0.000000102788 -703.106648220543 -0.000000021491 -703.106648230268 -0.000000009725 -703.106648230985 -0.000000000717 -703.106648231027 -0.000000000042 -703.106648231027 0.000000000000 -703.106648231 17 7.010791570860e+02 -3.271011069672e+03 1.054411209960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 2818572288 MDV= 2739580948 LenX= 2739580948 LenY= 2739555543 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. 1.25194765e+00 -1.35549162e+00 3.02726644e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.009031613 -0.038738864 0.017023082 -0.022066698 0.053655215 -0.018438703 0.025567929 -0.012940454 -0.010406559 -0.041491610 0.006211798 -0.004251573 -0.002268011 0.002772885 0.009775119 -0.109267767 0.057716052 -0.007380824 0.015690912 -0.004971307 0.000022410 0.035251381 -0.005689291 -0.002740007 0.026393875 -0.052836465 0.015992931 -0.019117212 -0.003800379 0.005025643 0.035919213 0.022646388 -0.014616089 0.027334981 -0.004737273 -0.002103039 0.041594982 -0.027155723 0.004740976 0.005966726 0.006393388 0.011149615 -0.003528150 0.005718075 0.001320251 -0.009190762 0.001451687 0.005368730 0.003802767 -0.002180547 -0.001776314 -0.002832785 0.005218198 -0.001743593 0.002959487 -0.007513966 0.002476203 -0.002651955 0.003147624 -0.000859936 0.005024287 -0.000303268 -0.000620468 0.003664280 -0.002891901 0.000587077 -0.007724256 -0.001171874 -0.008544930 0.109267767 0.022649568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -703.133662508993 -703.133814134435 -0.000151625442 -703.133813253937 0.000000880498 -703.133814689108 -0.000001435171 -703.133865191172 -0.000050502064 -703.133864977283 0.000000213889 -703.133865315594 -0.000000338311 -703.133865328479 -0.000000012885 -703.133865349410 -0.000000020931 -703.133865350650 -0.000000001240 -703.133865350719 -0.000000000069 -703.133865350733 -0.000000000014 -703.133865350727 0.000000000006 -703.133865351 13 6.999781895351e+02 -3.220121634186e+03 1.029601358989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 2818572288 MDV= 2739580948 LenX= 2739580948 LenY= 2739555543 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. (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 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 -18.839316 -18.835061 -18.786711 -18.727430 -14.031704 -10.061436 -10.000282 -9.973932 -9.970294 -9.963933 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13240 0.85927 0.95831 0.89450 1.10036 1.10701 1.20962 0.25903 0.28192 0.44167 1.13251 0.85921 0.97138 0.86107 1.30624 1.02812 1.04277 0.46764 0.23698 0.38840 1.13235 0.85943 0.95193 0.88280 1.18440 1.01188 1.25354 0.42141 0.24042 0.50992 1.13256 0.85913 0.97971 0.85359 1.05947 1.28123 1.03070 0.20794 0.44181 0.37080 1.15914 0.83115 0.82297 0.71837 0.94154 1.00273 1.17284 0.10583 0.18699 0.47234 1.17444 0.81396 0.77500 0.33305 0.96637 0.72118 0.85131 -0.10485 -0.08152 0.19695 1.17423 0.81430 0.73679 0.62950 0.78077 0.91540 0.97880 0.02368 0.11861 0.21829 1.17439 0.81401 0.76007 0.52295 0.90977 0.95352 0.75053 0.00291 0.14208 0.21121 1.17453 0.81415 0.79061 0.21692 0.89474 0.84714 0.75047 0.05171 0.02464 0.16357 1.17436 0.81407 0.75183 0.54116 0.89936 0.92467 0.79315 0.06003 0.14533 0.25871 1.17435 0.81419 0.75234 0.53464 0.88874 0.94002 0.79845 0.03632 0.19180 0.25587 1.17437 0.81425 0.75565 0.48430 0.94760 0.87659 0.80396 0.16375 -0.01287 0.24467 1.17448 0.81415 0.77661 0.46042 0.71501 0.97698 0.84133 0.04094 0.13319 0.22886 1.17469 0.81395 0.81099 0.24385 0.89269 0.81157 0.71485 0.08549 0.10096 0.17067 0.50123 0.21853 0.50093 0.21736 0.48585 0.16550 0.50471 0.21698 0.51193 0.24826 0.50998 0.22574 0.50974 0.23282 0.50985 0.22717 0.46872 0.13783 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 O O O O N C C C C C C C C C H H H H H H H H H -0.244082 -0.294316 -0.448079 -0.216931 -0.413899 0.354104 -0.390354 -0.241455 0.271512 -0.362664 -0.386716 -0.252274 -0.161970 0.180286 0.280235 0.281710 0.348645 0.278305 0.239807 0.264276 0.257437 0.262976 0.393448 0.00000 1.13107343e+00 -1.46811515e+00 -3.94422489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8749 -3.7316 -1.0025 4.8161 -72.4702 -76.1358 -83.3464 10.6812 2.5881 1.1078 4.8473 1.1817 -6.0289 10.6812 2.5881 1.1078 206.8965 -31.1334 -16.3978 -6.1901 -41.3935 -24.1846 -14.7807 0.6863 -14.2813 5.6798 -6196.7625 -525.5697 -123.2590 20.8691 133.2871 -4.5755 -45.1026 70.1702 -56.2343 -828.0869 -1045.0117 -119.9551 45.8911 43.2056 -41.7683 0 -703.1338654 3.465E-9 7.478E-5 3.6038264,0.8785409,-4.4823673,7.9412337,1.9241854,0.8236064 C01 [X(C9H9N1O4)] 1.1310734 -1.4681152 -0.3944225 @ -0.000171741 0.000115576 0.000075941 -0.000036549 0.000198485 0.000023519 -0.000003622 -0.000085970 -0.000016530 0.000113376 -0.000089860 -0.000018864 0.000047958 0.000000356 0.000040930 0.000103472 -0.000156944 -0.000082847 -0.000064743 0.000013739 -0.000003589 -0.000000303 0.000033443 0.000017604 0.000070970 -0.000270270 -0.000021206 -0.000016394 0.000035857 0.000000800 0.000003875 -0.000023091 0.000013368 -0.000077393 0.000025453 0.000021886 0.000213747 0.000015609 -0.000034222 -0.000108914 0.000239031 0.000049961 -0.000002343 0.000008634 0.000016329 -0.000013373 0.000016405 -0.000007386 0.000004469 -0.000034216 -0.000046133 -0.000022706 -0.000008270 -0.000002853 0.000003774 0.000008075 -0.000007966 -0.000014609 -0.000005215 -0.000000024 0.000001810 -0.000007432 -0.000001092 -0.000046644 -0.000004756 -0.000004797 0.000015884 -0.000024640 -0.000012827 186.10059999999993 AuxInfo=1/0/N:12,11,8,10,13,7,6,9,14,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,13.1/rA:23OO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s5;s6;s2s5;s8s9;s6;s11;s1s12;s3s4s7;s7;s7;s5;s8;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000161625 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:12,11,8,10,13,7,6,9,14,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,13.1/rA:23OO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s5;s6;s2s5;s8s9;s6;s11;s1s12;s3s4s7;s7;s7;s5;s8;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11290.inp" -scrdir="/scratch/" chk=000161625-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 000161625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000276 0.000075 0.053774 0.017430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.564328e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 787.4082418379 158 372 158 51 51 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 23 23 23 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 0 186.10059999999993 AuxInfo=1/0/N:12,11,8,10,13,7,6,9,14,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,13.1/rA:23OO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s5;s6;s2s5;s8s9;s6;s11;s1s12;s3s4s7;s7;s7;s5;s8;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.211371 0.000000 7.067811 4.855732 0.000000 8.807091 5.196807 2.326242 0.000000 5.213099 2.320552 2.629702 3.673588 0.000000 1.421751 4.324348 7.169813 8.603079 4.929737 0.000000 6.651299 2.780994 2.426116 2.457529 1.459374 6.266573 0.000000 2.465905 2.887610 6.117371 7.330858 3.685162 1.438743 4.934545 0.000000 4.426571 1.276417 4.014503 4.893709 1.389426 3.842482 2.467319 2.473019 0.000000 2.943156 2.440912 4.758911 6.098343 2.424916 2.505055 3.788941 1.369330 1.485314 0.000000 2.289119 5.328748 8.553337 9.911029 6.246706 1.397274 7.527874 2.594089 5.066889 3.839254 0.000000 2.288642 6.575985 9.256001 10.836393 7.170349 2.292232 8.539492 3.715062 6.132298 4.754798 1.441423 0.000000 1.402136 6.480210 8.429413 10.206440 6.614125 2.265912 8.049068 3.624161 5.785966 4.312523 2.270536 1.387450 0.000000 7.567804 4.282289 1.405949 1.246350 2.488917 7.405715 1.516348 6.172366 3.786612 4.902683 8.733963 9.620072 8.965776 0.000000 7.048056 2.782023 3.165474 2.761235 2.126040 6.545564 1.108483 5.177093 2.786589 4.165955 7.738084 8.820073 8.424503 2.137033 0.000000 7.036176 2.746275 3.170959 2.760580 2.124086 6.524817 1.108195 5.153696 2.765900 4.150721 7.712910 8.799610 8.411063 2.138597 1.756579 0.000000 5.010545 3.246144 2.162855 3.837491 1.021414 5.013332 2.138930 3.967045 2.115633 2.602005 6.392898 7.138572 6.400124 2.591260 2.882196 2.889804 0.000000 3.436914 2.521972 6.590608 7.486633 4.004658 2.163899 5.031719 1.098149 2.634476 2.112091 2.868720 4.214761 4.428784 6.415100 5.132402 5.100986 4.520792 0.000000 2.656229 3.398448 4.456458 6.155822 2.627477 2.787615 4.086475 2.146915 2.237554 1.096936 4.184521 4.799826 4.051976 4.914072 4.594471 4.589792 2.357484 3.098427 0.000000 3.339110 5.379835 9.115797 10.269188 6.666280 2.213335 7.832203 3.001472 5.375701 4.358072 1.088532 2.268839 3.325743 9.142790 7.952362 7.921809 6.959864 2.861950 4.910075 0.000000 3.337379 7.567487 10.341654 11.919082 8.250430 3.346012 9.609391 4.743277 7.187087 5.830631 2.269503 1.087924 2.211771 10.705150 9.869601 9.847791 8.226402 5.136339 5.885902 2.750682 0.000000 2.113927 7.325187 8.739952 10.667589 7.184439 3.269389 8.641000 4.540685 6.512548 5.027725 3.349028 2.280726 1.086623 9.421288 9.071098 9.062278 6.830386 5.425380 4.560239 4.387618 2.787115 0.000000 7.899971 5.831732 0.994570 2.414003 3.623976 8.088973 3.291532 7.081007 5.009029 5.716357 9.479816 10.124652 9.235049 1.977703 3.949602 3.954800 3.114720 7.579585 5.338138 10.073528 11.205710 9.471736 0.000000 C9H9NO4 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 0 186.10059999999993 AuxInfo=1/0/N:12,11,8,10,13,7,6,9,14,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,13.1/rA:23OO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s5;s6;s2s5;s8s9;s6;s11;s1s12;s3s4s7;s7;s7;s5;s8;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.2648353 0.2099220 0.1923469 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= 5253 NPrTT= 27349 LenC2= 4481 LenP2D= 15087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.07D-03 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.839423837851 -702.183586406759 0.655837431091 -702.694316209932 -0.510729803172 -703.032235748245 -0.337919538313 -703.090436871651 -0.058201123406 -703.128312249871 -0.037875378220 -703.132637178599 -0.004324928728 -703.133712322771 -0.001075144172 -703.133856497013 -0.000144174242 -703.133871637235 -0.000015140222 -703.133873414355 -0.000001777120 -703.133886645809 -0.000013231454 -703.133885612833 0.000001032976 -703.133886852691 -0.000001239858 -703.133886856545 -0.000000003854 -703.133886871712 -0.000000015167 -703.133886873879 -0.000000002167 -703.133886874216 -0.000000000338 -703.133886874237 -0.000000000021 -703.133886874237 0.000000000000 -703.133886874 20 6.999780294254e+02 -3.220121265259e+03 1.029601107122e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912405. 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 7.54D+02 2.44D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 2.08D+02 3.17D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 8.98D-01 1.42D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 6.35D-04 2.62D-03. 59 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.26D-07 4.19D-05. 12 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 1.12D-11 3.00D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 8.89D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 349 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.168 7.860 115.652 0.441 -0.286 52.277 448.202 14.060 245.599 1.298 -1.191 76.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT784.100S Tue Sep 5 10:12:59 2017 -18.83932 -18.83506 -18.78671 -18.72743 -14.03171 -10.06143 -10.00029 -9.97395 -9.97030 -9.96393 -9.92863 -9.92422 -9.92393 -9.91635 -1.03881 -1.02717 -0.95959 -0.94162 -0.84991 -0.75005 -0.74108 -0.70613 -0.67250 -0.59790 -0.58217 -0.55715 -0.53567 -0.50797 -0.49115 -0.47592 -0.44963 -0.44295 -0.42890 -0.41391 -0.40596 -0.40345 -0.38510 -0.37926 -0.36985 -0.36381 -0.35924 -0.34338 -0.33423 -0.32531 -0.29849 -0.27752 -0.26202 -0.25493 -0.22024 -0.20328 -0.20185 -0.09625 -0.06956 -0.02174 0.01559 0.01625 0.05422 0.06197 0.06730 0.09178 0.10248 0.10765 0.11420 0.12337 0.13440 0.14008 0.14607 0.15804 0.18060 0.18751 0.20349 0.20925 0.22215 0.23284 0.24863 0.25063 0.25970 0.27052 0.27819 0.28997 0.30165 0.30266 0.30772 0.31335 0.33143 0.34284 0.34693 0.35480 0.36352 0.36778 0.37945 0.39393 0.40146 0.40754 0.41671 0.42382 0.44955 0.46038 0.46688 0.47530 0.48981 0.52163 0.55680 0.56010 0.58050 0.58482 0.58893 0.60683 0.63782 0.64580 0.66579 0.70179 0.72743 0.73889 0.76583 0.76769 0.78628 0.80066 0.81424 0.82067 0.84424 0.85906 0.87417 0.89508 0.90349 0.92616 0.95899 0.96482 1.02830 1.05866 1.08585 1.08896 1.12202 1.16189 1.20001 1.23040 1.30346 1.35134 1.38441 1.43293 1.56098 1.65425 1.69396 1.71032 22.27779 22.37068 22.42005 22.45596 22.53267 22.56247 22.61434 22.70077 22.74137 31.49819 41.42131 41.49283 41.50697 41.56505 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 O O O O N C C C C C C C C C H H H H H H H H H -0.244054 -0.294267 -0.448099 -0.216937 -0.413871 0.353903 -0.390315 -0.241437 0.271382 -0.362589 -0.386632 -0.252257 -0.161948 0.180300 0.280225 0.281703 0.348654 0.278294 0.239796 0.264264 0.257454 0.262983 0.393448 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 O O O O N C C C C C C C C C -0.244054 -0.294267 -0.054651 -0.216937 -0.065218 0.353903 0.171614 0.036857 0.271382 -0.122793 -0.122369 0.005197 0.101035 0.180300 0.00000 -1.06871848e+00 -1.56475679e+00 4.84352922e-03 2.41168245e+02 7.85972279e+00 1.15651712e+02 4.40544607e-01 -2.85931282e-01 5.22773888e+01 -0.0006 -0.0005 0.0005 0.5620 3.2678 5.9722 23.5835 42.7119 49.1512 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 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