Gaussian 09 GINC-KIMIK2075 CBGUSER 000117760 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.1502999999999 0 1 AuxInfo=1/0/N:13,14,12,9,10,11,15,8,7,5,6,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,14.1/rA:23SOO1O1OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;;;s7;s1;;s7s10;s9s10;s9;s11s13;s5s6s10;s12;s13;s14;s7;s2;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22615.inp" -scrdir="/scratch/" chk=000117760.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 5 5 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 14 2 3 4 9 20 15 23 15 8 11 19 21 22 12 13 11 12 15 14 16 14 17 18 1.6922 1.4422 1.4391 1.6991 0.9659 1.3715 0.9992 1.2245 1.4198 1.3767 1.0453 1.0283 1.0282 1.3873 1.4203 1.4371 1.4084 1.4548 1.4303 1.1034 1.3729 1.0993 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 15 8 8 11 7 7 21 1 1 12 11 11 12 7 7 10 9 9 10 9 9 14 11 11 13 5 5 6 1 1 1 1 1 1 2 5 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 3 4 9 4 9 9 20 23 11 19 19 21 22 22 12 13 13 12 15 15 10 14 14 10 16 16 14 17 17 13 18 18 6 10 10 103.5034 105.7479 100.5209 120.502 112.3398 111.5717 116.2703 111.9832 118.7739 120.1666 121.0587 109.4279 109.4514 107.714 121.0963 119.3513 119.5516 119.0476 120.8067 120.1456 118.7306 122.4688 118.8006 121.2598 120.5276 118.2112 120.9187 118.9853 120.0948 120.4213 118.6909 120.8878 118.6022 113.3111 128.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 9 2 2 3 3 4 4 23 23 11 11 19 19 8 8 19 19 1 1 13 13 1 1 12 12 12 12 15 15 11 11 15 15 11 11 12 12 7 7 10 10 9 9 17 17 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 2 2 2 9 9 9 9 9 9 15 15 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 20 20 20 12 13 12 13 12 13 6 10 21 22 21 22 10 14 10 14 10 16 10 16 14 17 14 17 7 14 7 14 9 16 9 16 5 6 5 6 13 18 13 18 11 18 11 18 44.1918 -83.403 160.4354 -86.4096 93.2617 23.0466 -157.2822 161.8588 -18.47 0.2257 -179.8203 -120.7183 121.4596 59.613 -58.2091 -179.8531 0.1236 -0.1874 179.7893 179.7193 -0.7142 0.0487 179.6152 -179.7353 0.6719 -0.0589 -179.6517 -179.8086 0.2138 0.0789 -179.8987 -0.1284 -179.7047 179.9833 0.407 -179.6906 0.258 0.1957 -179.8557 179.7963 -0.1645 -0.227 179.8122 0.1502 -179.8899 179.7385 -0.3016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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= 6105 NPrTT= 31214 LenC2= 5451 LenP2D= 18221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.09D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00684 0.01033 0.01419 0.01526 0.01659 0.01810 0.01862 0.01907 0.01978 0.02065 0.02068 0.02134 0.02170 0.02238 0.03773 0.03836 0.06290 0.10350 0.12626 0.15097 0.15795 0.15916 0.15961 0.16000 0.16037 0.16113 0.16335 0.17535 0.18699 0.20230 0.22338 0.22526 0.23530 0.24273 0.24762 0.25094 0.25357 0.25539 0.26140 0.27790 0.33400 0.33786 0.34427 0.34849 0.37722 0.39588 0.40683 0.41502 0.43056 0.43075 0.44053 0.45644 0.46628 0.48063 0.48791 0.50437 0.51183 0.53907 0.55775 0.66963 0.91458 0.99280 RFO step: Lambda=-6.17638644D-07. 1 2 3 0.00217514 0.00000321 0.00000000 0.00000289 0.00000035 0.00000035 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 D47 3.52433 3.05810 3.06083 3.49995 1.89275 2.63433 1.87884 2.40281 2.66509 2.60856 1.95567 1.93639 1.93637 2.63307 2.67418 2.74011 2.68119 2.77611 2.70728 2.06684 2.63858 2.06873 2.06346 1.88990 1.88393 1.68423 2.10446 1.93212 1.92107 1.87240 1.90357 2.10537 2.13743 2.04038 1.98122 1.98110 1.99864 2.07026 2.06444 2.14847 2.08757 2.10257 2.09304 2.09970 2.10670 2.07676 2.07453 2.12013 2.08840 2.07031 2.09695 2.11578 2.10867 2.05013 2.12437 2.10231 1.98689 2.19398 1.16601 -1.13913 -3.12135 -1.57996 1.56849 0.38127 -2.75347 2.75160 -0.38314 0.00176 -3.14021 -1.97638 1.98453 1.16458 -1.15770 -3.13944 -0.00410 0.00275 3.13809 -3.12589 -0.00152 0.00850 3.13287 3.12630 0.00283 -0.00811 -3.13159 -3.13849 0.00924 -0.00184 -3.13729 -0.00893 -3.13361 3.13758 0.01289 -3.14060 0.00059 -0.00396 3.13722 3.13878 0.00122 -0.00899 3.13665 0.00824 -3.13757 3.13151 -0.01430 -0.00001 0.00017 0.00003 -0.00014 0.00003 0.00002 -0.00002 -0.00017 -0.00009 0.00015 -0.00004 0.00000 0.00000 0.00003 0.00005 -0.00017 0.00001 0.00002 0.00004 -0.00001 0.00004 -0.00001 -0.00002 -0.00009 0.00002 0.00012 0.00004 -0.00002 -0.00005 -0.00003 0.00001 0.00009 -0.00006 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00004 0.00005 -0.00022 0.00017 -0.00016 0.00015 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00014 0.00002 -0.00016 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00043 -0.00002 -0.00013 0.00073 -0.00008 0.00002 -0.00002 -0.00004 0.00009 -0.00005 -0.00008 0.00009 0.00009 -0.00010 -0.00003 -0.00011 0.00016 -0.00003 -0.00004 -0.00004 0.00008 -0.00002 0.00000 -0.00021 0.00017 0.00016 0.00019 -0.00011 -0.00019 -0.00012 0.00005 -0.00001 0.00015 -0.00014 0.00001 0.00000 -0.00013 -0.00012 -0.00017 0.00028 -0.00006 -0.00019 0.00025 -0.00022 0.00004 0.00019 -0.00018 0.00016 0.00002 -0.00015 0.00010 0.00005 -0.00009 0.00005 0.00004 0.00010 0.00012 -0.00022 -0.00346 -0.00366 -0.00357 -0.00022 -0.00020 -0.00041 -0.00039 -0.00042 -0.00040 0.00030 -0.00033 -0.00009 0.00008 -0.00015 0.00002 -0.00020 0.00019 -0.00013 0.00025 -0.00015 0.00003 -0.00017 0.00001 0.00017 0.00002 0.00020 0.00004 0.00033 -0.00005 0.00027 -0.00012 0.00009 -0.00008 0.00016 -0.00001 0.00043 -0.00024 0.00037 -0.00031 -0.00031 -0.00022 0.00007 0.00017 -0.00015 -0.00024 0.00001 -0.00008 -0.00008 0.00013 0.00012 -0.00021 0.00005 -0.00006 -0.00003 -0.00016 -0.00017 0.00030 0.00001 -0.00005 -0.00005 -0.00002 0.00007 -0.00015 -0.00003 0.00004 0.00011 0.00002 0.00001 -0.00002 -0.00005 -0.00030 -0.00008 0.00037 0.00016 -0.00021 0.00009 -0.00012 0.00004 0.00028 -0.00028 0.00001 -0.00004 -0.00001 0.00003 -0.00012 0.00019 -0.00007 0.00009 -0.00016 0.00007 -0.00012 0.00021 -0.00009 0.00003 -0.00015 0.00011 -0.00001 -0.00004 0.00004 0.00004 -0.00013 0.00009 0.00032 -0.00022 -0.00010 0.00256 0.00263 0.00241 -0.00334 -0.00319 -0.00356 -0.00341 -0.00343 -0.00328 -0.00036 0.00020 -0.00006 -0.00006 -0.00003 -0.00003 0.00045 -0.00026 0.00042 -0.00028 0.00063 0.00016 0.00047 0.00001 -0.00051 0.00003 -0.00035 0.00018 -0.00041 0.00028 -0.00036 0.00033 -0.00043 0.00003 -0.00048 -0.00002 -0.00048 0.00011 -0.00043 0.00015 0.00053 0.00033 -0.00016 -0.00037 0.00019 0.00040 -0.00035 -0.00014 -0.00051 0.00011 -0.00001 0.00052 -0.00003 -0.00004 -0.00005 -0.00020 -0.00008 0.00025 -0.00007 0.00004 0.00004 -0.00012 0.00003 -0.00026 0.00013 0.00001 0.00007 -0.00002 0.00010 -0.00005 -0.00005 -0.00051 0.00008 0.00053 0.00035 -0.00032 -0.00010 -0.00024 0.00009 0.00027 -0.00014 -0.00013 -0.00003 -0.00001 -0.00010 -0.00024 0.00003 0.00021 0.00003 -0.00035 0.00032 -0.00034 0.00024 0.00010 -0.00015 0.00002 0.00013 -0.00015 0.00006 0.00009 -0.00005 -0.00008 0.00013 0.00042 -0.00010 -0.00032 -0.00089 -0.00103 -0.00116 -0.00356 -0.00339 -0.00397 -0.00380 -0.00386 -0.00369 -0.00006 -0.00014 -0.00015 0.00003 -0.00018 -0.00001 0.00025 -0.00006 0.00029 -0.00003 0.00048 0.00019 0.00030 0.00001 -0.00033 0.00005 -0.00015 0.00022 -0.00007 0.00024 -0.00009 0.00022 -0.00034 -0.00005 -0.00031 -0.00003 -0.00005 -0.00013 -0.00007 -0.00015 0.00023 0.00011 -0.00009 -0.00020 0.00004 0.00016 -0.00034 -0.00022 3.52382 3.05821 3.06082 3.50047 1.89272 2.63429 1.87879 2.40261 2.66501 2.60880 1.95560 1.93643 1.93641 2.63295 2.67422 2.73985 2.68132 2.77612 2.70735 2.06682 2.63868 2.06869 2.06342 1.88939 1.88402 1.68475 2.10481 1.93180 1.92097 1.87217 1.90366 2.10564 2.13729 2.04025 1.98119 1.98109 1.99854 2.07001 2.06446 2.14868 2.08760 2.10222 2.09336 2.09936 2.10695 2.07686 2.07438 2.12015 2.08853 2.07015 2.09701 2.11587 2.10863 2.05005 2.12450 2.10273 1.98679 2.19366 1.16511 -1.14017 -3.12251 -1.58352 1.56510 0.37730 -2.75727 2.74774 -0.38683 0.00171 -3.14035 -1.97653 1.98455 1.16440 -1.15770 -3.13919 -0.00416 0.00303 3.13806 -3.12541 -0.00133 0.00880 3.13288 3.12597 0.00287 -0.00827 -3.13136 -3.13857 0.00948 -0.00194 -3.13708 -0.00926 -3.13367 3.13727 0.01286 -3.14064 0.00045 -0.00403 3.13707 3.13900 0.00134 -0.00907 3.13645 0.00828 -3.13741 3.13117 -0.01452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000060 0.009345 0.002175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.965719e-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 1 1 2 5 5 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 14 2 3 4 9 20 15 23 15 8 11 19 21 22 12 13 11 12 15 14 16 14 17 18 1.865 1.6183 1.6197 1.8521 1.0016 1.394 0.9942 1.2715 1.4103 1.3804 1.0349 1.0247 1.0247 1.3934 1.4151 1.45 1.4188 1.4691 1.4326 1.0937 1.3963 1.0947 1.0919 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 15 8 8 11 7 7 21 1 1 12 11 11 12 7 7 10 9 9 10 9 9 14 11 11 13 5 5 6 1 1 1 1 1 1 2 5 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 3 4 9 4 9 9 20 23 11 19 19 21 22 22 12 13 13 12 15 15 10 14 14 10 16 16 14 17 17 13 18 18 6 10 10 108.2832 107.9413 96.4991 120.5768 110.7022 110.0691 107.2808 109.0663 120.6289 122.4656 116.9054 113.5154 113.5086 114.5136 118.6169 118.2836 123.0983 119.6087 120.4683 119.9224 120.3041 120.7053 118.9897 118.8616 121.4746 119.6565 118.6198 120.1466 121.2252 120.8181 117.4639 121.7176 120.4535 113.8404 125.706 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002 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 3 4 9 2 2 3 3 4 4 23 23 11 11 19 19 8 8 19 19 1 1 13 13 1 1 12 12 12 12 15 15 11 11 15 15 11 11 12 12 7 7 10 10 9 9 17 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 2 2 2 9 9 9 9 9 9 15 15 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 20 20 20 12 13 12 13 12 13 6 10 21 22 21 22 10 14 10 14 10 16 10 16 14 17 14 17 7 14 7 14 9 16 9 16 5 6 5 6 13 18 13 18 11 18 11 66.8072 -65.2675 -178.8401 -90.5249 89.8677 21.8453 -157.7621 157.6548 -21.9526 0.101 -179.9208 -113.2383 113.7049 66.7257 -66.3311 -179.8767 -0.2349 0.1573 179.7992 -179.1004 -0.0872 0.4869 179.5001 179.1238 0.162 -0.4648 -179.4266 -179.8225 0.5296 -0.1056 -179.7536 -0.5114 -179.5429 179.7702 0.7387 -179.9431 0.0337 -0.2271 179.7497 179.8387 0.0701 -0.5148 179.7166 0.4721 -179.7693 179.4222 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1502999999999 AuxInfo=1/0/N:13,14,12,9,10,11,15,8,7,5,6,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,14.1/rA:23SOO1O1OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;;;s7;s1;;s7s10;s9s10;s9;s11s13;s5s6s10;s12;s13;s14;s7;s2;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.692223 0.000000 1.442224 2.466452 0.000000 1.439078 2.501286 2.501569 0.000000 5.151374 5.563772 4.898112 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AuxInfo=1/0/N:13,14,12,9,10,11,15,8,7,5,6,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,14.1/rA:23SOO1O1OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;;;s7;s1;;s7s10;s9s10;s9;s11s13;s5s6s10;s12;s13;s14;s7;s2;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.864997 0.000000 1.618276 2.826775 0.000000 1.619724 2.821840 2.812303 0.000000 5.279293 5.757316 4.967067 6.704336 0.000000 6.490747 6.952695 6.638849 7.663502 2.314480 0.000000 6.040469 6.532484 6.788107 6.757636 4.277019 2.680582 0.000000 6.865612 7.322566 7.807231 7.325290 5.687211 3.982641 1.410305 0.000000 1.852092 2.773155 2.857997 2.848260 4.133981 4.857458 4.188501 5.056368 0.000000 4.125569 4.719659 4.546262 5.240086 2.399358 2.440326 2.455182 3.753714 2.421370 0.000000 4.660097 5.221460 5.451173 5.422965 3.746374 2.954383 1.380388 2.424478 2.808116 1.450004 0.000000 2.800658 3.525209 3.147680 4.087804 2.740636 3.692887 3.740410 4.904089 1.393360 1.418826 2.479616 0.000000 2.813642 3.528336 4.112654 3.134876 5.046684 5.167793 3.719074 4.226763 1.415118 2.851575 2.460010 2.469308 0.000000 4.114679 4.703400 5.246617 4.510962 4.881471 4.382241 2.444894 2.830502 2.417652 2.483647 1.432632 2.845427 1.396278 0.000000 5.295752 5.802650 5.378869 6.548078 1.394028 1.271511 2.892391 4.302228 3.767454 1.469054 2.533939 2.500125 4.320627 3.833358 0.000000 2.934488 3.605806 2.717654 4.420171 2.363649 3.983480 4.628189 5.879147 2.174639 2.178293 3.471616 1.093724 3.461106 3.939079 2.712116 0.000000 2.923708 3.583380 4.415925 2.680777 6.104305 6.249565 4.616597 4.887264 2.181058 3.945849 3.459966 3.449417 1.094727 2.175505 5.414840 4.350123 0.000000 4.991787 5.509863 6.226718 5.131471 5.849299 5.036695 2.650061 2.444956 3.424382 3.459657 2.165106 3.936922 2.178310 1.091938 4.695516 5.030592 2.537901 0.000000 6.575028 7.046889 7.126022 7.451293 3.836810 1.854137 1.034895 2.151020 4.746145 2.601245 2.066247 4.011206 4.524048 3.361566 2.462996 4.721757 5.496185 3.676734 0.000000 2.364572 1.001598 3.041091 3.023158 6.554869 7.889538 7.528910 8.305330 3.667051 5.674092 6.209182 4.421369 4.413155 5.648208 6.713989 4.369301 4.324798 6.420459 8.040214 0.000000 7.466496 7.699082 8.462746 7.961340 6.172397 4.367935 2.047475 1.024691 5.674078 4.351266 3.088210 5.511546 4.834156 3.471238 4.797326 6.465170 5.450044 3.018348 2.576040 8.681011 0.000000 7.465820 8.102360 8.344457 7.834907 6.171091 4.365072 2.047391 1.024683 5.677435 4.352009 3.090833 5.514894 4.838809 3.473635 4.795968 6.465437 5.451234 3.019598 2.573931 9.074823 1.723735 0.000000 6.254715 6.684617 5.852792 7.689240 0.994240 2.368429 4.776304 6.169772 5.124171 3.249920 4.482242 3.731237 5.993781 5.720834 1.958911 3.325157 7.063485 6.633431 4.147192 7.459687 6.595834 6.593254 0.000000 0.8720834 0.3153612 0.2473271 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= 170 170 170 170 170 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 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= 6105 NPrTT= 31214 LenC2= 5418 LenP2D= 17974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.79D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1153.42747490366 -1153.42416945105 0.003305452606 -1153.83396139833 -0.409791947281 -1153.87935023881 -0.045388840479 -1153.98708393439 -0.107733695577 -1153.99491812956 -0.007834195173 -1153.99691390757 -0.001995778008 -1153.99707989515 -0.000165987587 -1153.99710598621 -0.000026091052 -1153.99710835200 -0.000002365798 -1153.99698340821 0.000124943796 -1153.99698324914 0.000000159068 -1153.99698357981 -0.000000330672 -1153.99698363613 -0.000000056313 -1153.99698365725 -0.000000021125 -1153.99698365827 -0.000000001018 -1153.99698365835 -0.000000000080 -1153.99698365836 -0.000000000009 -1153.99698366 18 1.151508453134e+03 -5.021674105629e+03 1.564127075535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79468293e+00 2.79546774e-01 4.00348247e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.068762622 0.001742299 0.077133153 -0.024180645 0.012201930 0.058765786 0.040313318 -0.173267372 -0.078216708 0.097153812 0.156658006 -0.059120801 0.016704958 -0.024042846 0.000411014 -0.067390579 0.013683807 -0.001815034 -0.004563593 0.002007327 -0.000384639 -0.011816440 0.000702427 -0.000059554 -0.062247384 0.021374405 -0.001876665 0.008393040 0.007125535 -0.000641100 -0.008720172 -0.005215720 0.000353854 0.003047252 -0.019721804 0.001296115 0.020662169 0.002853435 0.001738641 -0.018151453 0.006931897 -0.001208705 0.041737551 -0.009123052 0.001054921 -0.001402246 0.005562700 -0.000075371 -0.001327339 -0.001897665 -0.000168633 -0.001816984 -0.002159002 -0.000026059 0.013659983 0.002051316 0.000382883 0.022005533 -0.012249376 0.002340012 0.002460832 0.003664348 0.006023492 0.002708199 0.003608752 -0.005977290 0.001532810 0.007508652 0.000070687 0.173267372 0.038919058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1154.07913648584 -1154.07919398924 -0.000057503398 -1154.07918681342 0.000007175814 -1154.07919501565 -0.000008202227 -1154.07919145495 0.000003560699 -1154.07918957719 0.000001877760 -1154.07919172689 -0.000002149695 -1154.07919164404 0.000000082844 -1154.07919177066 -0.000000126615 -1154.07919177146 -0.000000000799 -1154.07919177160 -0.000000000141 -1154.07919177162 -0.000000000019 -1154.07919177163 -0.000000000019 -1154.07919177 13 1.149714815500e+03 -4.943420308133e+03 1.526478048432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.316930 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0.473590 0.487377 0.521875 0.529723 0.532705 0.541725 0.572794 0.581733 0.594991 0.600859 0.605319 0.613368 0.616393 0.650923 0.657339 0.671897 0.688064 0.712693 0.736128 0.753091 0.763977 0.784468 0.790954 0.799053 0.814539 0.824577 0.857186 0.872057 0.883735 0.904313 0.913854 0.929441 0.950834 0.962965 0.974200 1.004679 1.048417 1.086194 1.112829 1.132451 1.162575 1.189366 1.273551 1.305512 1.323382 1.394007 1.411317 1.454117 1.590804 1.612398 1.705363 5.014561 5.052205 5.087543 7.319942 22.231133 22.464031 22.556038 22.564875 22.648308 22.688712 22.751835 31.387363 31.478335 41.358188 41.415192 41.446373 41.454443 41.525132 191.554771 121.098384 29.116023 29.119436 29.117298 29.118398 29.118453 22.046951 22.050765 15.956910 15.955758 15.952379 15.953452 15.953351 15.954683 15.954223 18.408046 17.470708 17.476789 17.477000 2.494605 2.580608 2.723332 2.075722 2.774508 2.867574 1.621587 1.871098 1.705746 1.991627 2.381617 1.820450 1.576590 1.972046 1.569277 1.518846 1.319251 1.852928 2.178870 2.089350 1.695928 2.135773 1.451976 1.462870 2.423710 1.691873 1.326942 2.181215 2.291289 1.484173 1.379644 2.362264 2.165816 2.268068 2.289072 1.360807 2.252707 2.303112 2.475973 1.936066 1.633492 3.345454 1.850569 2.392100 2.210549 2.326106 2.819485 3.012859 1.627175 1.640493 1.486629 1.881483 1.941782 2.014670 1.755651 1.355085 1.533998 2.185216 1.618534 1.752034 1.759085 1.465251 1.344042 1.258073 1.899195 2.017301 1.315606 1.435506 1.600498 1.748122 1.665102 1.737648 1.523978 2.193715 2.295644 1.603225 2.184168 2.289314 2.355111 2.186614 2.163505 2.050416 2.254981 2.331173 2.487684 1.684614 2.467835 2.681380 2.184129 2.510499 1.965992 2.194791 2.700591 3.129352 2.545135 2.297451 2.519971 2.648391 2.605874 2.373059 2.290814 2.525565 2.622790 2.626463 2.475605 2.885910 2.556271 2.825792 2.493599 2.802400 2.763957 2.674268 2.938962 2.930068 2.914685 2.759781 2.986766 2.808316 2.938857 3.068964 3.000334 2.976277 3.111222 3.087868 3.165310 2.738597 2.948535 3.399617 4.533899 2.805594 4.681756 3.433432 3.567843 4.813459 4.811981 5.200775 13.804653 13.877818 13.877159 29.721726 57.411356 57.404021 57.406609 57.404628 57.397904 57.397962 57.384127 80.081846 80.060338 105.861199 105.855485 105.853123 105.852548 105.841248 495.335428 1.149714815500D+03 PT1946.300S Tue Oct 3 15:57:46 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O O N N C C C C C C C H H H H H H H H 1.142208 -0.630433 -0.547672 -0.529337 -0.436856 -0.285967 -0.441938 -0.528601 -0.162383 0.094300 0.310616 -0.288323 -0.176557 -0.320418 0.158332 0.311415 0.276734 0.295936 0.370711 0.398897 0.297938 0.297887 0.393511 0.00000 -18.77989 -14.06828 -14.04387 -10.05941 -9.99157 -9.96525 -9.95344 -9.94960 -9.94804 -9.93066 -7.90740 -5.92699 -5.92599 -5.92461 -1.03600 -0.99889 -0.95477 -0.93533 -0.91245 -0.89593 -0.82512 -0.77434 -0.73165 -0.70854 -0.64143 -0.62944 -0.58725 -0.55447 -0.51202 -0.50962 -0.49465 -0.49006 -0.47302 -0.46141 -0.44341 -0.42397 -0.42106 -0.41360 -0.40430 -0.39139 -0.36751 -0.36333 -0.35445 -0.34701 -0.31349 -0.29270 -0.28166 -0.27115 -0.26789 -0.26365 -0.25852 -0.25365 -0.24199 -0.22991 -0.21439 -0.11619 -0.10849 -0.07671 -0.03727 -0.01328 0.00615 0.01563 0.02504 0.03118 0.05303 0.07659 0.08827 0.11273 0.11732 0.11810 0.14131 0.14694 0.16164 0.18123 0.19133 0.19936 0.23260 0.23636 0.25281 0.26950 0.27483 0.28369 0.30715 0.31516 0.33418 0.33848 0.34653 0.35306 0.36475 0.37279 0.38101 0.39294 0.40233 0.41842 0.42289 0.43388 0.44659 0.45347 0.46635 0.47359 0.48738 0.52188 0.52972 0.53271 0.54172 0.57279 0.58173 0.59499 0.60086 0.60532 0.61337 0.61639 0.65092 0.65734 0.67190 0.68806 0.71269 0.73613 0.75309 0.76398 0.78447 0.79095 0.79905 0.81454 0.82458 0.85719 0.87206 0.88373 0.90431 0.91385 0.92944 0.95083 0.96296 0.97420 1.00468 1.04842 1.08619 1.11283 1.13245 1.16258 1.18937 1.27355 1.30551 1.32338 1.39401 1.41132 1.45412 1.59080 1.61240 1.70536 5.01456 5.05221 5.08754 7.31994 22.23113 22.46403 22.55604 22.56488 22.64831 22.68871 22.75184 31.38736 31.47833 41.35819 41.41519 41.44637 41.45444 41.52513 191.55477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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1.29368 1.05058 0.21478 0.47242 0.40904 1.15910 0.83123 0.81812 0.73856 0.97459 0.91536 1.20740 0.16283 0.13436 0.47012 1.15925 0.83130 0.83264 0.75758 1.17424 0.92154 0.97642 0.46647 0.24714 0.19725 1.17434 0.81393 0.74282 0.59890 0.77405 0.94192 0.89091 -0.07780 -0.02713 0.26602 1.17422 0.81399 0.74422 0.44149 0.90214 0.87802 0.86617 -0.09241 -0.10046 0.26591 1.17447 0.81386 0.77357 0.35717 0.85633 0.93962 0.75119 -0.04343 -0.10082 0.17562 1.17438 0.81391 0.75433 0.60072 0.91092 0.97712 0.72257 -0.01868 0.16076 0.18640 1.17441 0.81402 0.75881 0.54942 0.94690 0.92778 0.72915 0.03321 0.05676 0.20820 1.17432 0.81410 0.75121 0.53290 0.90154 0.94401 0.78760 0.01471 0.16536 0.24450 1.17462 0.81386 0.80356 0.22912 0.87103 0.83983 0.73541 0.11130 0.09306 0.17297 0.50209 0.18035 0.50671 0.21179 0.50590 0.19860 0.46880 0.16045 0.47482 0.14538 0.49609 0.19503 0.49610 0.19506 0.46986 0.13662 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 S O O O O O N N C C C C C C C H H H H H H H H 0.987891 -0.569993 -0.504467 -0.508404 -0.428969 -0.312001 -0.411665 -0.563831 -0.097963 0.106706 0.302424 -0.282431 -0.198662 -0.330247 0.155241 0.317562 0.281492 0.295507 0.370758 0.379803 0.308889 0.308836 0.393523 0.00000 -2.56498542e+00 6.43238673e-01 4.36499915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5195 1.6349 1.1095 6.8124 -91.2652 -84.6251 -96.0467 -7.3409 9.7513 -1.1937 -0.6196 6.0206 -5.4010 -7.3409 9.7513 -1.1937 -125.0059 -12.2100 7.0236 -81.8546 41.1210 52.2275 -21.4501 3.8253 3.9172 -3.6749 -3455.8418 -1069.7788 -256.3446 -273.5786 164.4632 125.9487 -1.4476 -68.9643 -12.7888 -747.1054 -581.7596 -255.7515 -31.1280 -4.0928 -12.2849 0 -1154.0791918 9.147E-9 7.532E-5 -0.4606322,4.476146,-4.0155137,-5.457784,7.2498451,-0.8874828 C01 [X(C7H8N2O5S1)] -2.5649854 0.6432387 0.4364999 @ -0.000170326 0.000192839 0.000085378 -0.000000297 -0.000000879 -0.000000927 0.000019492 -0.000178620 -0.000001131 -0.000018772 0.000025394 -0.000044915 0.000035415 -0.000011988 -0.000004749 0.000179141 0.000111509 0.000005642 -0.000148295 0.000027994 -0.000010129 -0.000054287 -0.000084335 -0.000000575 0.000225746 -0.000028448 -0.000048302 0.000041479 0.000102358 -0.000011900 0.000106336 -0.000119900 0.000013059 -0.000029531 -0.000000056 -0.000029795 -0.000019496 0.000031736 0.000060049 0.000043018 0.000035857 -0.000001594 -0.000300486 -0.000070110 -0.000007297 0.000009152 0.000014533 0.000001395 0.000003195 -0.000018030 -0.000006807 -0.000010037 -0.000027710 0.000000637 0.000012665 0.000036536 0.000009038 0.000029014 -0.000032481 -0.000014955 0.000016244 -0.000009843 0.000010135 0.000016542 -0.000006414 -0.000003713 0.000014087 0.000010059 0.000001456 224.1502999999999 AuxInfo=1/0/N:13,14,12,9,10,11,15,8,7,5,6,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,14.1/rA:23SOO1O1OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;;;s7;s1;;s7s10;s9s10;s9;s11s13;s5s6s10;s12;s13;s14;s7;s2;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000117760 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H8N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1502999999999 0 1 AuxInfo=1/0/N:13,14,12,9,10,11,15,8,7,5,6,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,14.1/rA:23SOO1O1OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;;;s7;s1;;s7s10;s9s10;s9;s11s13;s5s6s10;s12;s13;s14;s7;s2;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23289.inp" -scrdir="/scratch/" chk=000117760-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000117760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000318 0.000082 0.032556 0.004707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.311695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1113.1482107533 174 404 174 60 60 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 0 224.1502999999999 AuxInfo=1/0/N:13,14,12,9,10,11,15,8,7,5,6,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,14.1/rA:23SOO1O1OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;;;s7;s1;;s7s10;s9s10;s9;s11s13;s5s6s10;s12;s13;s14;s7;s2;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.864997 0.000000 1.618275 2.826776 0.000000 1.619724 2.821840 2.812303 0.000000 5.279293 5.757316 4.967068 6.704336 0.000000 6.490747 6.952695 6.638850 7.663502 2.314480 0.000000 6.040470 6.532484 6.788107 6.757636 4.277019 2.680582 0.000000 6.865613 7.322566 7.807232 7.325291 5.687211 3.982641 1.410305 0.000000 1.852093 2.773155 2.857998 2.848261 4.133981 4.857458 4.188500 5.056368 0.000000 4.125569 4.719660 4.546262 5.240087 2.399358 2.440326 2.455182 3.753714 2.421370 0.000000 4.660097 5.221460 5.451173 5.422965 3.746374 2.954382 1.380388 2.424479 2.808115 1.450003 0.000000 2.800658 3.525209 3.147681 4.087805 2.740636 3.692886 3.740409 4.904089 1.393360 1.418826 2.479616 0.000000 2.813643 3.528336 4.112654 3.134877 5.046684 5.167793 3.719074 4.226763 1.415118 2.851575 2.460010 2.469309 0.000000 4.114679 4.703400 5.246617 4.510963 4.881471 4.382241 2.444894 2.830503 2.417652 2.483647 1.432633 2.845427 1.396278 0.000000 5.295752 5.802650 5.378869 6.548078 1.394027 1.271511 2.892392 4.302229 3.767454 1.469054 2.533939 2.500125 4.320628 3.833359 0.000000 2.934488 3.605807 2.717655 4.420172 2.363649 3.983480 4.628190 5.879148 2.174639 2.178294 3.471616 1.093724 3.461107 3.939080 2.712116 0.000000 2.923708 3.583380 4.415925 2.680777 6.104306 6.249565 4.616597 4.887264 2.181058 3.945849 3.459966 3.449417 1.094727 2.175505 5.414841 4.350124 0.000000 4.991788 5.509863 6.226718 5.131472 5.849299 5.036694 2.650060 2.444956 3.424382 3.459657 2.165106 3.936921 2.178310 1.091938 4.695516 5.030592 2.537901 0.000000 6.575027 7.046889 7.126022 7.451293 3.836810 1.854137 1.034895 2.151020 4.746145 2.601244 2.066246 4.011205 4.524047 3.361566 2.462996 4.721757 5.496185 3.676733 0.000000 2.364571 1.001598 3.041090 3.023158 6.554869 7.889538 7.528911 8.305331 3.667051 5.674093 6.209182 4.421369 4.413155 5.648208 6.713989 4.369301 4.324799 6.420460 8.040214 0.000000 7.466497 7.699083 8.462747 7.961341 6.172397 4.367935 2.047474 1.024691 5.674078 4.351265 3.088211 5.511546 4.834157 3.471239 4.797326 6.465170 5.450045 3.018348 2.576040 8.681012 0.000000 7.465821 8.102361 8.344458 7.834908 6.171091 4.365072 2.047391 1.024682 5.677435 4.352009 3.090834 5.514894 4.838809 3.473635 4.795968 6.465438 5.451235 3.019598 2.573931 9.074823 1.723735 0.000000 6.254714 6.684616 5.852792 7.689239 0.994239 2.368429 4.776304 6.169772 5.124170 3.249920 4.482241 3.731237 5.993781 5.720833 1.958910 3.325156 7.063485 6.633430 4.147192 7.459686 6.595834 6.593254 0.000000 C7H8N2O5S 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 0 224.1502999999999 AuxInfo=1/0/N:13,14,12,9,10,11,15,8,7,5,6,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,14.1/rA:23SOO1O1OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;;;s7;s1;;s7s10;s9s10;s9;s11s13;s5s6s10;s12;s13;s14;s7;s2;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8720833 0.3153612 0.2473271 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= 6105 NPrTT= 31214 LenC2= 5418 LenP2D= 17974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.79D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -1153.45352408510 -1153.16592893273 0.287595152370 -1153.46743528592 -0.301506353192 -1152.84224465895 0.625190626971 -1154.05805919668 -1.215814537727 -1154.02895201292 0.029107183751 -1153.99779918210 0.031152830827 -1154.07531999082 -0.077520808719 -1154.07901280899 -0.003692818172 -1154.07915465430 -0.000141845316 -1154.07917667106 -0.000022016755 -1154.07917847745 -0.000001806387 -1154.07919615364 -0.000017676191 -1154.07919559450 0.000000559139 -1154.07919626898 -0.000000674479 -1154.07919631278 -0.000000043800 -1154.07919643622 -0.000000123438 -1154.07919644373 -0.000000007518 -1154.07919644451 -0.000000000780 -1154.07919644461 -0.000000000100 -1154.07919644464 -0.000000000027 -1154.07919644 21 1.149714844847e+03 -4.943420330878e+03 1.526478078833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 402653184 MDV= 286633464 LenX= 286633464 LenY= 286602747 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= 15225 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594568. 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= 15225 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= 9.50D-15 1.39D-09 XBig12= 5.49D+02 1.31D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.50D-15 1.39D-09 XBig12= 2.93D+02 4.56D+00. 69 vectors produced by pass 2 Test12= 9.50D-15 1.39D-09 XBig12= 1.15D+00 1.92D-01. 69 vectors produced by pass 3 Test12= 9.50D-15 1.39D-09 XBig12= 3.20D-03 1.09D-02. 63 vectors produced by pass 4 Test12= 9.50D-15 1.39D-09 XBig12= 7.02D-07 8.66D-05. 18 vectors produced by pass 5 Test12= 9.50D-15 1.39D-09 XBig12= 4.10D-11 9.99D-07. 3 vectors produced by pass 6 Test12= 9.50D-15 1.39D-09 XBig12= 5.54D-15 8.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 360 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.605 -3.874 151.568 0.620 0.134 75.408 405.131 -0.698 361.456 17.007 -1.712 162.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT983.100S Tue Oct 3 16:01:59 2017 -88.31693 -18.82803 -18.79724 -18.78678 -18.78019 -18.77989 -14.06827 -14.04386 -10.05941 -9.99157 -9.96525 -9.95344 -9.94959 -9.94803 -9.93066 -7.90740 -5.92699 -5.92599 -5.92461 -1.03600 -0.99889 -0.95477 -0.93533 -0.91245 -0.89593 -0.82512 -0.77434 -0.73165 -0.70854 -0.64142 -0.62944 -0.58725 -0.55447 -0.51202 -0.50962 -0.49465 -0.49006 -0.47302 -0.46141 -0.44341 -0.42397 -0.42106 -0.41360 -0.40430 -0.39139 -0.36751 -0.36333 -0.35445 -0.34701 -0.31348 -0.29270 -0.28166 -0.27115 -0.26790 -0.26364 -0.25852 -0.25365 -0.24200 -0.22991 -0.21439 -0.11619 -0.10849 -0.07671 -0.03726 -0.01328 0.00615 0.01562 0.02504 0.03118 0.05302 0.07660 0.08827 0.11273 0.11732 0.11811 0.14131 0.14694 0.16164 0.18124 0.19133 0.19937 0.23263 0.23638 0.25282 0.26951 0.27486 0.28370 0.30716 0.31516 0.33417 0.33849 0.34654 0.35305 0.36476 0.37279 0.38103 0.39294 0.40236 0.41843 0.42288 0.43389 0.44659 0.45347 0.46635 0.47358 0.48738 0.52188 0.52972 0.53271 0.54171 0.57279 0.58173 0.59499 0.60086 0.60532 0.61337 0.61639 0.65093 0.65733 0.67190 0.68805 0.71269 0.73612 0.75308 0.76398 0.78447 0.79095 0.79904 0.81454 0.82457 0.85719 0.87206 0.88374 0.90431 0.91386 0.92944 0.95083 0.96296 0.97420 1.00468 1.04842 1.08619 1.11283 1.13245 1.16258 1.18937 1.27356 1.30551 1.32339 1.39401 1.41131 1.45413 1.59080 1.61239 1.70536 5.01457 5.05221 5.08754 7.31995 22.23114 22.46403 22.55604 22.56488 22.64831 22.68872 22.75184 31.38737 31.47834 41.35819 41.41519 41.44637 41.45444 41.52513 191.55477 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 S O O O O O N N C C C C C C C H H H H H H H H 0.987897 -0.569991 -0.504462 -0.508398 -0.428966 -0.312000 -0.411688 -0.563829 -0.098040 0.106700 0.302412 -0.282394 -0.198596 -0.330242 0.155261 0.317533 0.281489 0.295505 0.370761 0.379805 0.308889 0.308832 0.393521 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 S O O O O O N N C C C C C C C 0.987897 -0.190186 -0.504462 -0.508398 -0.035445 -0.312000 -0.040927 0.053893 -0.098040 0.106700 0.302412 0.035140 0.082893 -0.034737 0.155261 0.00000 2.55365496e+00 -5.80814863e-01 5.69668354e-01 2.04605434e+02 -3.87447477e+00 1.51567889e+02 6.20052725e-01 1.34238392e-01 7.54080885e+01 -6.4038 -2.8903 -0.0016 -0.0013 -0.0008 6.7871 27.6812 63.0444 84.5128 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5105 63.0400 84.5123 101.1811 131.1390 146.4868 170.8557 189.2397 210.8977 221.1030 240.7229 281.6948 294.5844 306.5812 364.4527 368.9864 388.7866 391.3233 428.7020 436.9687 521.1344 557.7292 568.5571 584.7377 594.0928 615.5780 658.9657 696.2632 765.2936 771.0963 785.0894 820.9167 842.1749 860.0477 947.1826 966.6879 999.5773 1010.3901 1044.4844 1065.0997 1105.7447 1145.0406 1156.4136 1236.3313 1239.3557 1307.2060 1339.5447 1403.7539 1422.1947 1444.6214 1499.9870 1582.0982 1588.4781 1630.0563 1667.3680 3158.6227 3174.3044 3189.8759 3315.7632 3444.8412 3480.1030 3537.3204 3574.6173 8.0183 6.1285 6.8169 8.4027 3.9874 4.9660 2.0567 4.9112 5.7850 3.7605 5.4108 1.2985 3.8007 4.3035 8.4516 7.1630 8.3109 8.1673 8.5450 3.3169 5.7549 3.3269 1.9212 1.4090 2.8950 6.3011 4.4010 5.9051 1.5386 5.5301 2.0891 8.2478 8.8618 1.4493 1.4474 16.5029 1.3257 4.9681 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