Gaussian 09 GINC-KIMIK2063 CBGUSER 000078511 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 233.0297999999999 0 1 AuxInfo=1/0/N:13,14,12,10,7,15,9,11,6,5,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:22ClClON2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s1s5;s5;s3s4;s6;s7;s2s9s10;s8;s12;s13;s4s14;s7;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1291.inp" -scrdir="/scratch/" chk=000078511.chk nprocshared=4 mem=3GB #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 000078511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 12 12 13 13 14 14 15 6 11 5 8 8 15 6 7 9 10 16 12 11 17 11 18 13 19 14 20 15 21 22 1.7253 1.7209 1.3631 1.3839 1.346 1.3519 1.3948 1.3949 1.3947 1.3949 1.0867 1.379 1.3949 1.088 1.3949 1.0869 1.3905 1.084 1.3904 1.0858 1.3856 1.0839 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 3 3 6 1 1 5 5 5 10 3 3 4 6 6 11 7 7 11 2 2 9 8 8 13 12 12 14 13 13 15 4 4 14 3 4 5 5 5 6 6 6 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 8 15 6 7 7 5 9 9 10 16 16 4 12 12 11 17 17 11 18 18 9 10 10 13 19 19 14 20 20 15 21 21 14 22 22 117.6237 115.8486 121.2552 118.7446 120.0001 120.9598 119.0354 120.0048 119.9972 120.4745 119.5282 116.4436 118.5105 125.0459 120.0009 120.0776 119.9215 119.9975 119.1894 120.8131 120.0429 119.9576 119.9995 117.4219 121.7895 120.7885 119.7312 120.1321 120.1367 117.909 121.0076 121.0834 124.0433 115.1621 120.7946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 8 8 5 5 15 15 8 8 3 3 7 7 3 3 6 6 1 1 5 5 5 5 16 16 3 3 4 4 6 6 17 17 7 7 18 18 8 8 19 19 12 12 20 20 13 13 21 21 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 5 5 8 8 8 8 15 15 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 6 7 4 12 3 12 14 22 1 9 1 9 10 16 10 16 11 17 11 17 11 18 11 18 13 19 13 19 2 10 2 10 2 9 2 9 14 20 14 20 15 21 15 21 4 22 4 22 -89.9943 90.0363 -0.0044 -179.9892 179.9977 -0.0186 0.0101 -179.9894 0.0166 -179.9582 179.9857 0.0108 179.9515 0.0591 -0.0183 -179.9107 -179.9738 0.0015 0.0015 179.9768 0.0135 -179.9613 179.9069 -0.0679 -179.9951 -0.0201 0.0215 179.9964 179.9286 -0.0063 -0.0468 -179.9817 -179.9362 -0.0012 0.0383 179.9733 -0.0152 179.9874 -179.9904 0.0122 0.0079 -179.9976 -179.9947 -0.0002 -0.0054 179.9941 -179.9999 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31709 LenC2= 5610 LenP2D= 18553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.00D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00398 0.01896 0.02129 0.02155 0.02156 0.02157 0.02157 0.02163 0.02197 0.02215 0.02236 0.02247 0.02255 0.02288 0.02292 0.02306 0.02370 0.02466 0.02786 0.13530 0.15251 0.15986 0.15999 0.16000 0.16010 0.16112 0.16690 0.22034 0.22293 0.22466 0.23792 0.24405 0.24692 0.24914 0.25019 0.25762 0.26230 0.27080 0.32225 0.35097 0.35186 0.35233 0.35312 0.35428 0.35533 0.35704 0.42344 0.42501 0.43385 0.44859 0.45220 0.46507 0.46630 0.46945 0.47516 0.48004 0.50559 0.51015 0.54003 0.59248 RFO step: Lambda=-1.04467182D-07. 1 2 3 0.00205268 0.00000164 0.00000000 0.00000100 0.00000026 0.00000026 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 D48 3.42114 3.44110 2.67890 2.66608 2.54503 2.58294 2.67071 2.66296 2.66086 2.66724 2.06672 2.67491 2.66204 2.06475 2.66088 2.06530 2.66107 2.06440 2.68217 2.06899 2.66465 2.06655 2.06978 2.07552 2.04822 2.12642 2.06691 2.08506 2.09520 2.07515 2.11278 2.10495 2.06892 2.10931 2.07637 2.02803 2.17856 2.06223 2.10472 2.11623 2.06917 2.10761 2.10640 2.06978 2.08135 2.13205 2.04221 2.09875 2.14220 2.08700 2.09294 2.10324 2.06526 2.11775 2.10017 2.14510 2.02016 2.11793 -1.34299 1.90432 -0.13207 3.03130 -3.12185 -0.00406 0.00528 -3.13705 0.07776 -3.05260 3.11256 -0.01780 3.05013 -0.09432 0.01169 -3.13276 -3.12010 0.01629 0.01039 -3.13641 0.00143 3.13956 -3.13724 0.00089 3.11875 -0.02828 0.00037 3.13652 3.14002 0.00318 0.00367 -3.13317 3.13735 -0.00903 -0.00078 3.13602 0.00223 3.13984 -3.13377 0.00384 -0.00108 3.13886 -3.13867 0.00127 -0.00282 3.13955 3.14041 -0.00041 0.00012 0.00001 -0.00005 -0.00010 0.00002 -0.00006 -0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00009 -0.00011 -0.00002 -0.00018 0.00007 -0.00003 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00005 0.00001 0.00003 0.00007 0.00002 0.00005 0.00001 -0.00001 0.00002 0.00008 0.00001 0.00002 0.00005 0.00000 -0.00033 0.00034 -0.00001 -0.00009 0.00011 -0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00006 -0.00006 0.00000 0.00003 0.00001 -0.00003 0.00002 0.00005 -0.00007 0.00000 -0.00002 0.00002 0.00001 -0.00006 0.00005 -0.00001 0.00006 -0.00004 0.00002 0.00003 -0.00005 -0.00342 -0.00337 0.00166 0.00128 -0.00035 0.00006 -0.00004 -0.00006 0.00060 0.00028 0.00057 0.00025 -0.00026 -0.00024 -0.00019 -0.00018 -0.00044 -0.00033 -0.00012 -0.00001 0.00000 0.00004 -0.00001 0.00003 0.00037 0.00038 -0.00004 -0.00002 0.00000 -0.00007 -0.00011 -0.00018 0.00006 0.00014 0.00002 0.00009 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00042 0.00010 -0.00010 -0.00020 0.00003 -0.00010 -0.00002 0.00002 -0.00005 -0.00005 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00003 0.00000 -0.00009 -0.00001 0.00002 -0.00001 -0.00001 0.00019 -0.00001 0.00021 -0.00012 -0.00011 0.00001 -0.00019 0.00018 0.00000 -0.00006 0.00006 0.00000 0.00007 -0.00006 -0.00015 0.00007 0.00008 0.00001 0.00003 -0.00005 -0.00003 -0.00003 0.00007 0.00005 -0.00009 0.00004 -0.00001 -0.00004 0.00005 -0.00002 0.00008 -0.00006 0.00005 0.00003 -0.00008 0.00005 0.00020 -0.00115 -0.00165 -0.00044 0.00011 0.00018 -0.00022 -0.00017 0.00004 -0.00032 -0.00012 -0.00009 -0.00012 0.00004 0.00000 0.00031 0.00021 0.00011 0.00000 0.00004 -0.00006 0.00007 -0.00002 0.00026 0.00026 -0.00028 -0.00028 -0.00011 -0.00003 0.00000 0.00008 0.00003 -0.00004 0.00013 0.00005 0.00015 0.00015 0.00014 0.00015 0.00012 0.00008 0.00011 0.00007 -0.00030 0.00012 -0.00025 0.00017 0.00051 -0.00001 -0.00012 -0.00038 0.00010 -0.00013 0.00000 0.00004 -0.00005 -0.00009 0.00002 0.00004 -0.00002 0.00000 0.00005 0.00000 0.00001 0.00001 -0.00010 0.00001 0.00010 0.00000 0.00001 0.00024 -0.00001 -0.00012 0.00022 -0.00012 -0.00008 -0.00008 0.00016 0.00002 -0.00008 0.00006 -0.00003 0.00012 -0.00008 -0.00009 0.00001 0.00008 0.00004 0.00004 -0.00008 -0.00001 0.00002 0.00000 0.00005 -0.00011 0.00006 0.00000 -0.00010 0.00010 -0.00004 0.00014 -0.00010 0.00007 0.00006 -0.00012 -0.00337 -0.00317 0.00051 -0.00038 -0.00079 0.00018 0.00014 -0.00028 0.00043 0.00032 0.00025 0.00013 -0.00034 -0.00037 -0.00015 -0.00017 -0.00013 -0.00013 -0.00001 -0.00001 0.00003 -0.00002 0.00006 0.00001 0.00063 0.00065 -0.00032 -0.00030 -0.00011 -0.00010 -0.00011 -0.00010 0.00010 0.00009 0.00015 0.00014 0.00014 0.00017 0.00012 0.00015 0.00014 0.00009 0.00011 0.00006 -0.00029 0.00014 -0.00024 0.00020 3.42165 3.44109 2.67878 2.66570 2.54513 2.58281 2.67071 2.66300 2.66082 2.66715 2.06674 2.67495 2.66202 2.06475 2.66092 2.06530 2.66109 2.06441 2.68208 2.06900 2.66474 2.06655 2.06979 2.07576 2.04821 2.12630 2.06713 2.08494 2.09512 2.07507 2.11294 2.10497 2.06884 2.10937 2.07634 2.02815 2.17849 2.06213 2.10473 2.11631 2.06921 2.10765 2.10632 2.06976 2.08136 2.13205 2.04226 2.09864 2.14227 2.08700 2.09284 2.10334 2.06523 2.11789 2.10006 2.14517 2.02021 2.11780 -1.34636 1.90115 -0.13156 3.03092 -3.12264 -0.00388 0.00542 -3.13733 0.07819 -3.05228 3.11281 -0.01766 3.04979 -0.09469 0.01154 -3.13293 -3.12022 0.01616 0.01037 -3.13642 0.00146 3.13954 -3.13718 0.00090 3.11938 -0.02764 0.00005 3.13622 3.13991 0.00308 0.00356 -3.13327 3.13745 -0.00894 -0.00064 3.13616 0.00237 3.14001 -3.13365 0.00399 -0.00094 3.13895 -3.13856 0.00133 -0.00311 3.13970 3.14017 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000021 0.006572 0.002053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.460707e-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 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 12 12 13 13 14 14 15 6 11 5 8 8 15 6 7 9 10 16 12 11 17 11 18 13 19 14 20 15 21 22 1.8104 1.821 1.4176 1.4108 1.3468 1.3668 1.4133 1.4092 1.4081 1.4114 1.0937 1.4155 1.4087 1.0926 1.4081 1.0929 1.4082 1.0924 1.4193 1.0949 1.4101 1.0936 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 3 3 6 1 1 5 5 5 10 3 3 4 6 6 11 7 7 11 2 2 9 8 8 13 12 12 14 13 13 15 4 4 14 3 4 5 5 5 6 6 6 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 8 15 6 7 7 5 9 9 10 16 16 4 12 12 11 17 17 11 18 18 9 10 10 13 19 19 14 20 20 15 21 21 14 22 22 118.9188 117.3541 121.835 118.425 119.4651 120.0463 118.8973 121.0533 120.6046 118.5405 120.8547 118.967 116.1974 124.8225 118.1568 120.5915 121.2509 118.555 120.7571 120.6876 118.5895 119.2524 122.1575 117.0103 120.2497 122.7393 119.5761 119.9165 120.507 118.331 121.3384 120.3306 122.9053 115.7464 121.3483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 8 8 5 5 15 15 8 8 3 3 7 7 3 3 6 6 1 1 5 5 5 5 16 16 3 3 4 4 6 6 17 17 7 7 18 18 8 8 19 19 12 12 20 20 13 13 21 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 5 5 8 8 8 8 15 15 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 6 7 4 12 3 12 14 22 1 9 1 9 10 16 10 16 11 17 11 17 11 18 11 18 13 19 13 19 2 10 2 10 2 9 2 9 14 20 14 20 15 21 15 21 4 22 4 -76.9479 109.1094 -7.5672 173.6806 -178.8688 -0.2327 0.3025 -179.7397 4.4553 -174.9009 178.3366 -1.0196 174.7597 -5.404 0.6698 -179.4939 -178.7684 0.9332 0.5951 -179.7032 0.0819 179.8835 -179.7506 0.0509 178.6912 -1.6205 0.0211 179.7094 179.9099 0.1825 0.2102 -179.5172 179.7568 -0.5176 -0.0449 179.6807 0.1279 179.8997 -179.552 0.2198 -0.062 179.8434 -179.8325 0.073 -0.1614 179.8831 179.9322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 233.0297999999999 AuxInfo=1/0/N:13,14,12,10,7,15,9,11,6,5,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:22ClClON2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s1s5;s5;s3s4;s6;s7;s2s9s10;s8;s12;s13;s4s14;s7;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.386349 0.000000 3.006079 5.873498 0.000000 3.746901 6.177763 2.320713 0.000000 2.719926 4.510637 1.363118 2.615284 0.000000 1.725272 4.000272 2.403453 3.247051 1.394817 0.000000 4.012714 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121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 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0.14347 1.17427 0.81414 0.75116 0.50211 0.90927 0.84776 0.90995 0.00723 0.21570 0.20421 1.17441 0.81415 0.76405 0.47639 0.95230 0.79534 0.86924 0.12343 0.14036 0.03656 1.17432 0.81417 0.75456 0.49470 0.93780 0.82906 0.88477 0.06061 0.16839 0.08011 1.17439 0.81418 0.77170 0.47454 0.89989 0.81510 0.88824 0.15107 0.19212 0.16741 0.51432 0.22933 0.51109 0.21486 0.51526 0.22834 0.51381 0.21873 0.51884 0.23287 0.51703 0.24188 0.52126 0.22970 3.0522 1.2225 -0.4820 3.3230 -88.0279 -98.6922 -96.8699 1.0978 1.1664 -1.3543 6.5021 -4.1622 -2.3399 1.0978 1.1664 -1.3543 202.9497 36.8473 -28.6166 29.6028 7.3528 -9.1882 42.1676 16.8530 -12.2328 19.7471 -4355.1769 -916.8459 -513.1319 86.0946 83.3267 32.8905 15.1515 81.2448 33.4680 -903.5912 -817.7581 -220.2088 28.1995 41.7009 26.4317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.0297999999999 AuxInfo=1/0/N:13,14,12,10,7,15,9,11,6,5,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:22ClClON2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s1s5;s5;s3s4;s6;s7;s2s9s10;s8;s12;s13;s4s14;s7;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550474 0.000000 3.090717 6.036869 0.000000 3.523303 6.602960 2.375851 0.000000 2.799470 4.622976 1.417614 2.753935 0.000000 1.810387 4.091195 2.473979 3.276517 1.413281 0.000000 4.108836 4.103229 2.428423 3.605381 1.409180 2.437709 0.000000 3.388789 6.899208 1.410831 1.346772 2.436055 3.223782 3.426261 0.000000 2.779184 2.784836 3.759864 4.381510 2.456225 1.408068 2.832936 4.537795 0.000000 4.633174 2.793640 3.728380 4.638078 2.450136 2.823022 1.411440 4.686739 2.465475 0.000000 4.084055 1.820954 4.216292 4.932519 2.802035 2.416418 2.423802 5.108299 1.408691 1.408076 0.000000 4.276685 8.262958 2.399445 2.448397 3.700116 4.467060 4.653971 1.415503 5.838530 5.985942 6.456151 0.000000 5.119410 9.242395 3.677361 2.828011 4.841902 5.491104 5.769081 2.407720 6.820481 7.051632 7.478343 1.408179 0.000000 5.211725 9.029084 4.162110 2.439384 5.021477 5.528932 5.891304 2.751721 6.722506 7.030832 7.366903 2.443468 1.419345 0.000000 4.471735 7.765721 3.613752 1.366835 4.119932 4.535414 4.922736 2.318124 5.589529 5.915600 6.177737 2.783611 2.429486 1.410070 0.000000 4.956663 4.977699 2.624172 3.841132 2.157442 3.420819 1.093661 3.528238 3.926380 2.184401 3.425153 4.574289 5.673796 5.890765 5.062923 0.000000 2.911261 2.923516 4.647410 5.088048 3.446882 2.177702 3.925551 5.319434 1.092620 3.456284 2.185229 6.570310 7.477800 7.317030 6.184842 5.018972 0.000000 5.725985 2.928464 4.608238 5.479199 3.443192 3.915901 2.182743 5.548533 3.452810 1.092910 2.178969 6.807195 7.853716 7.817355 6.703285 2.531253 4.356073 0.000000 4.626985 8.636310 2.608831 3.417481 4.018717 4.835508 4.929548 2.180609 6.221104 6.295879 6.816642 1.092433 2.200068 3.453136 3.874563 4.773834 6.966773 7.091674 0.000000 5.985607 10.290531 4.567038 3.922872 5.819666 6.476939 6.739542 3.410174 7.834341 8.058162 8.511201 2.172456 1.094863 2.188838 3.429913 6.575072 8.474757 8.844479 2.545215 0.000000 6.122134 9.937790 5.255215 3.419112 6.080230 6.528302 6.919806 3.844650 7.674407 8.018330 8.327995 3.443745 2.196579 1.093571 2.177520 6.902249 8.212934 8.779183 4.377936 2.543919 0.000000 4.958764 7.786098 4.464189 2.090093 4.705236 4.963362 5.388901 3.289825 5.815347 6.191151 6.356008 3.878029 3.437123 2.189719 1.095279 5.596488 6.322536 6.927143 4.968088 4.358933 2.532132 0.000000 1.0949824 0.2385912 0.2237919 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= 172 172 172 172 172 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31709 LenC2= 5566 LenP2D= 18297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.92D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 172 172 172 172 172 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1472.30326317995 -1472.35221046736 -0.048947287414 -1472.49901597117 -0.146805503811 -1472.50255808850 -0.003542117323 -1472.53497425890 -0.032416170402 -1472.53634069505 -0.001366436150 -1472.53643104024 -0.000090345187 -1472.53645844098 -0.000027400747 -1472.53646027071 -0.000001829728 -1472.53651257934 -0.000052308633 -1472.53651295857 -0.000000379227 -1472.53651279702 0.000000161551 -1472.53651305627 -0.000000259251 -1472.53651305954 -0.000000003268 -1472.53651305997 -0.000000000434 -1472.53651306005 -0.000000000082 -1472.53651306004 0.000000000018 -1472.53651306 17 1.468377615159e+03 -5.700677870799e+03 1.646278199391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20081561e+00 4.80970337e-01 -1.89650293e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.018307487 -0.032809805 0.013063687 -0.040735726 0.011010736 0.014973276 0.024772523 -0.018611630 -0.024079548 -0.000373689 0.000332040 0.000634167 -0.018332633 0.011308527 0.004211379 -0.015261968 0.018690151 -0.006641975 -0.004187995 0.003572398 -0.003053490 -0.018775333 0.005722393 0.009648972 -0.008244238 -0.006341239 0.007513312 -0.002741595 0.011564486 -0.007791590 0.029069128 -0.007740392 -0.010280055 0.016136937 -0.010723297 -0.015963541 0.014268642 -0.005199583 -0.007645557 0.012899369 0.005384441 0.008134913 -0.012252064 0.010040290 0.014460382 0.004721964 0.001203068 -0.002417687 -0.001416215 -0.003025809 0.002766157 -0.003618865 0.003952506 -0.000721501 -0.002231819 -0.003621244 -0.005004620 0.005414953 -0.001872547 -0.002612225 0.003856122 0.002885807 0.004379008 -0.001274984 0.004278705 0.006426538 0.040735726 0.012331211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1472.55248574580 -1472.55253839773 -0.000052651931 -1472.55253780663 0.000000591106 -1472.55253874270 -0.000000936068 -1472.55253879728 -0.000000054580 -1472.55253880890 -0.000000011628 -1472.55253880938 -0.000000000479 -1472.55253880943 -0.000000000044 -1472.55253880944 -0.000000000015 -1472.55253881 9 1.467309168660e+03 -5.654904213282e+03 1.624056339695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714877 -100.711442 -18.817440 -14.012166 -10.008471 -9.990517 -9.984132 -9.981461 -9.951263 -9.938974 -9.937354 -9.934500 -9.933817 -9.928769 -9.924108 -9.193769 -9.190435 -7.019842 -7.016322 -7.005679 -7.005222 -7.002392 -7.002065 -1.006313 -0.879977 -0.831884 -0.798180 -0.763254 -0.745779 -0.714161 -0.694851 -0.671775 -0.598344 -0.588903 -0.580230 -0.546534 -0.514256 -0.473511 -0.461691 -0.451593 -0.444158 -0.422513 -0.411734 -0.405251 -0.390126 -0.388450 -0.370170 -0.363734 -0.352410 -0.350482 -0.336568 -0.316418 -0.307529 -0.283400 -0.280281 -0.275342 -0.269295 -0.241241 -0.231361 -0.226996 -0.218476 -0.071435 -0.063153 -0.058455 -0.049711 -0.041896 -0.003951 0.068214 0.074885 0.077368 0.101028 0.114262 0.119982 0.121921 0.133934 0.140722 0.145174 0.159554 0.179536 0.195117 0.205054 0.220012 0.224513 0.233780 0.254365 0.262599 0.266115 0.273162 0.288031 0.310914 0.314421 0.319122 0.323034 0.329141 0.336310 0.340100 0.349778 0.356842 0.359596 0.370731 0.375345 0.380693 0.389025 0.392501 0.396356 0.401590 0.415148 0.418946 0.423679 0.438615 0.452697 0.461472 0.494960 0.505961 0.518243 0.533074 0.551868 0.575673 0.579959 0.592334 0.600216 0.612101 0.623309 0.633515 0.647368 0.672879 0.677019 0.716180 0.722362 0.751882 0.768769 0.783197 0.810560 0.816881 0.842612 0.875068 0.880807 0.902335 0.908930 0.932074 0.943777 0.955658 0.972979 1.018396 1.038066 1.063176 1.093463 1.150418 1.159430 1.165924 1.207567 1.272624 1.296660 1.389829 1.406508 1.484327 1.790879 5.865696 5.880581 5.894887 5.900299 5.904757 5.921206 8.771933 8.873112 22.242348 22.295977 22.451818 22.482799 22.524906 22.552414 22.610582 22.614228 22.652991 22.707749 22.750743 31.530158 41.561087 217.667846 217.786987 137.016848 137.016893 29.115172 22.045276 15.956971 15.956361 15.955386 15.956710 15.956332 15.954070 15.956511 15.954980 15.954632 15.954583 15.955543 21.398343 21.398109 20.478848 20.478942 20.497905 20.498011 20.497668 20.497677 2.503476 1.931429 1.894157 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97491 1.00965 1.09211 0.92686 1.79777 1.79016 1.79937 0.22751 0.22843 0.22765 0.86186 0.76159 0.87957 0.85327 0.72601 0.89396 0.74384 1.22402 0.97462 1.01037 1.08915 0.92817 1.78382 1.80255 1.80110 0.22879 0.22748 0.22766 0.68238 0.91917 0.89995 0.60182 0.96231 0.93842 1.13228 0.85939 0.94017 0.91078 0.95977 1.29332 1.19747 0.15446 0.45453 0.39304 1.15968 0.83038 0.88269 0.73031 1.12701 0.89334 0.92983 0.23918 0.21469 0.01828 1.17440 0.81399 0.77072 0.28735 0.77342 0.89905 0.86829 -0.02060 -0.07858 -0.00691 1.17446 0.81389 0.74326 0.70493 0.88852 0.79962 0.85840 0.07101 0.06843 0.13202 1.17438 0.81408 0.75611 0.53595 0.90215 0.85687 0.85973 0.05178 0.15034 0.21773 1.17445 0.81415 0.78608 0.26614 0.83828 0.83197 0.84673 0.04723 0.16062 0.08175 1.17435 0.81406 0.75184 0.51949 0.88390 0.87343 0.86950 0.02490 0.10790 0.19216 1.17437 0.81413 0.75390 0.51417 0.90361 0.87629 0.83923 0.05572 0.16246 0.11037 1.17450 0.81401 0.75047 0.64937 0.76229 0.89907 0.87405 -0.01408 0.07932 0.11190 1.17434 0.81417 0.75274 0.52191 0.89420 0.82655 0.91020 0.00061 0.22259 0.19740 1.17446 0.81419 0.76341 0.49432 0.94133 0.77948 0.87069 0.11289 0.16987 0.02745 1.17438 0.81422 0.75476 0.51231 0.92835 0.80892 0.88188 0.07374 0.17878 0.06394 1.17444 0.81422 0.77119 0.49076 0.88027 0.80292 0.89331 0.14129 0.19761 0.16160 0.50964 0.23025 0.50658 0.21273 0.51042 0.22869 0.51003 0.22827 0.51434 0.24270 0.51282 0.25320 0.51564 0.23940 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 Cl Cl O N C C C C C C C C C C C H H H H H H H -0.018529 -0.045621 -0.295230 -0.025383 0.518879 -0.254532 -0.319117 0.152610 -0.211545 -0.204257 -0.100897 -0.314702 -0.148086 -0.191264 -0.327613 0.260104 0.280689 0.260892 0.261702 0.242960 0.233980 0.244963 0.00000 1.17624289e+00 3.80755966e-01 -2.55622793e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9897 0.9678 -0.6497 3.2089 -89.0022 -99.5053 -96.1112 -0.1515 2.5229 -1.6987 5.8707 -4.6324 -1.2383 -0.1515 2.5229 -1.6987 219.3653 26.1740 -32.3092 27.2907 3.9610 -10.9169 42.3704 14.9964 -15.5258 22.7397 -4837.9059 -761.1524 -572.7275 71.9016 57.6422 47.0629 47.6495 34.7572 66.5381 -956.1775 -887.4965 -201.0598 31.6375 24.6754 28.5829 0 -1472.5525388 7.91E-9 4.47E-5 4.3647312,-3.4440835,-0.9206477,-0.1126099,1.8757122,-1.2629683 C01 [X(C11H7Cl2N1O1)] 1.1762429 0.380756 -0.2556228 @ 0.000049989 -0.000095012 0.000049240 -0.000014163 0.000005133 -0.000002487 0.000023022 0.000034852 0.000115391 0.000039088 0.000030496 0.000050670 0.000079118 -0.000051837 -0.000014209 -0.000108732 0.000148388 -0.000092086 -0.000035969 0.000018194 0.000011672 -0.000062859 0.000001416 -0.000144924 -0.000003665 -0.000029235 0.000032769 0.000020074 -0.000008131 -0.000013399 0.000043204 -0.000001453 -0.000020914 0.000024247 -0.000005191 0.000039196 -0.000013624 0.000014428 0.000039705 0.000029910 -0.000023312 -0.000038059 -0.000067591 -0.000045314 -0.000016938 0.000009473 -0.000000019 0.000002716 0.000002383 0.000007421 -0.000010168 0.000001321 0.000000810 0.000004580 -0.000007034 -0.000002167 0.000003590 -0.000004260 -0.000004205 -0.000001443 -0.000010507 0.000001897 0.000007687 0.000006574 0.000002841 -0.000002588 233.0297999999999 AuxInfo=1/0/N:13,14,12,10,7,15,9,11,6,5,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:22ClClON2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s1s5;s5;s3s4;s6;s7;s2s9s10;s8;s12;s13;s4s14;s7;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000078511 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H7Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.0297999999999 0 1 AuxInfo=1/0/N:13,14,12,10,7,15,9,11,6,5,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:22ClClON2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s1s5;s5;s3s4;s6;s7;s2s9s10;s8;s12;s13;s4s14;s7;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1841.inp" -scrdir="/scratch/" chk=000078511-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 000078511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000221 0.000063 0.023216 0.008484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.127773e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1090.9861493794 180 412 180 61 61 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 22 22 22 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 0 233.0297999999999 AuxInfo=1/0/N:13,14,12,10,7,15,9,11,6,5,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:22ClClON2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s1s5;s5;s3s4;s6;s7;s2s9s10;s8;s12;s13;s4s14;s7;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550474 0.000000 3.090717 6.036869 0.000000 3.523304 6.602961 2.375850 0.000000 2.799470 4.622977 1.417614 2.753935 0.000000 1.810387 4.091195 2.473979 3.276517 1.413281 0.000000 4.108836 4.103229 2.428423 3.605381 1.409180 2.437709 0.000000 3.388790 6.899209 1.410831 1.346772 2.436055 3.223782 3.426261 0.000000 2.779185 2.784836 3.759863 4.381511 2.456225 1.408068 2.832935 4.537795 0.000000 4.633174 2.793641 3.728380 4.638078 2.450136 2.823022 1.411440 4.686738 2.465475 0.000000 4.084054 1.820955 4.216292 4.932519 2.802035 2.416418 2.423802 5.108299 1.408691 1.408076 0.000000 4.276685 8.262959 2.399446 2.448396 3.700116 4.467060 4.653972 1.415503 5.838530 5.985943 6.456152 0.000000 5.119410 9.242396 3.677361 2.828011 4.841902 5.491104 5.769081 2.407720 6.820481 7.051632 7.478343 1.408179 0.000000 5.211725 9.029084 4.162110 2.439384 5.021477 5.528932 5.891305 2.751720 6.722505 7.030831 7.366903 2.443467 1.419345 0.000000 4.471735 7.765721 3.613752 1.366835 4.119932 4.535414 4.922736 2.318124 5.589529 5.915600 6.177737 2.783611 2.429486 1.410070 0.000000 4.956663 4.977700 2.624173 3.841132 2.157442 3.420819 1.093661 3.528237 3.926379 2.184400 3.425153 4.574290 5.673796 5.890765 5.062923 0.000000 2.911261 2.923516 4.647410 5.088049 3.446883 2.177702 3.925551 5.319435 1.092620 3.456285 2.185229 6.570310 7.477800 7.317030 6.184842 5.018972 0.000000 5.725985 2.928464 4.608238 5.479199 3.443191 3.915901 2.182742 5.548533 3.452809 1.092910 2.178969 6.807195 7.853716 7.817355 6.703285 2.531253 4.356072 0.000000 4.626986 8.636311 2.608831 3.417481 4.018717 4.835508 4.929549 2.180610 6.221104 6.295879 6.816642 1.092433 2.200069 3.453136 3.874563 4.773835 6.966773 7.091674 0.000000 5.985607 10.290531 4.567038 3.922872 5.819666 6.476940 6.739542 3.410174 7.834341 8.058162 8.511201 2.172455 1.094863 2.188838 3.429913 6.575073 8.474758 8.844479 2.545215 0.000000 6.122134 9.937790 5.255215 3.419112 6.080230 6.528302 6.919806 3.844650 7.674406 8.018330 8.327995 3.443744 2.196579 1.093571 2.177520 6.902249 8.212934 8.779183 4.377937 2.543919 0.000000 4.958765 7.786099 4.464189 2.090093 4.705236 4.963362 5.388901 3.289825 5.815347 6.191151 6.356009 3.878029 3.437122 2.189719 1.095279 5.596488 6.322536 6.927143 4.968088 4.358933 2.532132 0.000000 C11H7Cl2NO 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 0 233.0297999999999 AuxInfo=1/0/N:13,14,12,10,7,15,9,11,6,5,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:22ClClON2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s1s5;s5;s3s4;s6;s7;s2s9s10;s8;s12;s13;s4s14;s7;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0949824 0.2385912 0.2237919 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31709 LenC2= 5566 LenP2D= 18297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.92D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 170 170 170 170 171 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1472.34525097219 -1472.37596046446 -0.030709492275 -1472.51031878578 -0.134358321314 -1472.51092684562 -0.000608059839 -1472.55087822340 -0.039951377790 -1472.55225537911 -0.001377155704 -1472.55235136143 -0.000095982318 -1472.55239193472 -0.000040573293 -1472.55239349260 -0.000001557878 -1472.55256748521 -0.000173992615 -1472.55256781584 -0.000000330627 -1472.55256765851 0.000000157328 -1472.55256795417 -0.000000295664 -1472.55256796007 -0.000000005898 -1472.55256796126 -0.000000001186 -1472.55256796130 -0.000000000039 -1472.55256796128 0.000000000015 -1472.55256796 17 1.467308949046e+03 -5.654903864736e+03 1.624056198349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773221. IVT= 118246 IEndB= 118246 NGot= 402653184 MDV= 269844744 LenX= 269844744 LenY= 269811903 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= 16290 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661774. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.05D-14 1.45D-09 XBig12= 3.93D+02 7.61D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.45D-09 XBig12= 7.41D+01 1.52D+00. 66 vectors produced by pass 2 Test12= 1.05D-14 1.45D-09 XBig12= 5.55D-01 1.24D-01. 66 vectors produced by pass 3 Test12= 1.05D-14 1.45D-09 XBig12= 6.64D-04 3.10D-03. 61 vectors produced by pass 4 Test12= 1.05D-14 1.45D-09 XBig12= 2.45D-07 4.07D-05. 13 vectors produced by pass 5 Test12= 1.05D-14 1.45D-09 XBig12= 3.43D-11 5.18D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.45D-09 XBig12= 4.37D-15 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 341 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.052 -12.636 110.735 8.535 6.554 103.971 371.583 -31.482 213.778 30.154 19.413 214.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT965.500S 2017-06-13T10:02:53.000+02:00 -100.71489 -100.71144 -18.81744 -14.01219 -10.00848 -9.99051 -9.98412 -9.98146 -9.95127 -9.93897 -9.93736 -9.93450 -9.93381 -9.92877 -9.92412 -9.19378 -9.19043 -7.01985 -7.01632 -7.00568 -7.00523 -7.00239 -7.00206 -1.00631 -0.87999 -0.83188 -0.79818 -0.76325 -0.74579 -0.71416 -0.69485 -0.67177 -0.59835 -0.58891 -0.58023 -0.54653 -0.51426 -0.47352 -0.46169 -0.45159 -0.44416 -0.42251 -0.41173 -0.40524 -0.39013 -0.38845 -0.37017 -0.36373 -0.35241 -0.35048 -0.33657 -0.31641 -0.30753 -0.28340 -0.28029 -0.27535 -0.26930 -0.24124 -0.23136 -0.22701 -0.21848 -0.07144 -0.06315 -0.05845 -0.04971 -0.04190 -0.00395 0.06821 0.07488 0.07737 0.10103 0.11426 0.11998 0.12192 0.13394 0.14072 0.14517 0.15954 0.17953 0.19511 0.20506 0.22004 0.22452 0.23377 0.25437 0.26263 0.26607 0.27314 0.28801 0.31090 0.31442 0.31910 0.32305 0.32914 0.33630 0.34012 0.34978 0.35686 0.35959 0.37072 0.37538 0.38067 0.38902 0.39250 0.39635 0.40160 0.41515 0.41892 0.42368 0.43862 0.45272 0.46147 0.49495 0.50599 0.51824 0.53306 0.55188 0.57568 0.57996 0.59237 0.60024 0.61210 0.62325 0.63351 0.64737 0.67287 0.67701 0.71617 0.72237 0.75182 0.76874 0.78319 0.81054 0.81685 0.84262 0.87508 0.88081 0.90232 0.90893 0.93208 0.94378 0.95566 0.97296 1.01845 1.03807 1.06319 1.09347 1.15042 1.15944 1.16593 1.20761 1.27261 1.29666 1.38983 1.40652 1.48432 1.79088 5.86569 5.88052 5.89486 5.90028 5.90474 5.92112 8.77192 8.87308 22.24235 22.29597 22.45181 22.48280 22.52490 22.55242 22.61059 22.61422 22.65299 22.70774 22.75075 31.53014 41.56109 217.66784 217.78698 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 Cl Cl O N C C C C C C C C C C C H H H H H H H -0.018585 -0.045624 -0.295209 -0.025332 0.518942 -0.254220 -0.319273 0.152317 -0.211557 -0.204247 -0.100936 -0.314752 -0.148084 -0.191293 -0.327473 0.260113 0.280711 0.260874 0.261715 0.242972 0.233989 0.244952 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 Cl Cl O N C C C C C C C C C C C -0.018585 -0.045624 -0.295209 -0.025332 0.518942 -0.254220 -0.059159 0.152317 0.069155 0.056627 -0.100936 -0.053037 0.094889 0.042695 -0.082522 0.00000 -1.16245231e+00 -4.92582125e-01 -2.35916072e-02 2.18051690e+02 -1.26356008e+01 1.10734640e+02 8.53485722e+00 6.55415972e+00 1.03970645e+02 -7.0893 -0.9503 0.0014 0.0015 0.0040 7.6069 28.8497 44.6083 49.0866 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 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 28.8126 44.5957 49.0841 126.3370 162.7868 167.9063 183.1816 259.1803 264.5225 314.5152 370.4546 413.7519 430.5772 448.5978 474.0661 507.7323 531.7835 601.0627 611.6866 641.8160 684.0243 717.1480 736.2842 774.4304 782.4502 823.7985 861.6657 863.7918 879.9271 946.5567 950.4532 955.7911 990.7857 1024.7528 1033.6890 1074.8139 1089.0780 1132.0835 1157.0548 1196.8902 1227.1925 1241.4168 1290.3258 1338.3752 1360.4287 1376.6545 1413.5191 1439.0046 1453.2543 1568.3791 1575.2207 1579.1582 1591.4906 3140.9255 3151.0286 3165.3770 3175.2177 3182.3498 3185.6647 3186.6577 8.7703 5.9745 5.9389 6.9443 6.8471 7.3710 10.1307 9.2456 8.5308 7.3113 10.1608 3.4880 4.2158 5.2550 5.4482 3.3972 5.8462 7.6891 5.1901 7.3347 6.4047 4.6208 2.7319 1.8277 3.3636 1.6580 1.6119 4.1611 1.3123 1.3889 1.4207 5.9039 1.3257 3.9472 2.2965 2.3039 1.6206 1.3555 1.0867 3.2663 3.4275 1.4573 1.4912 9.2925 5.2113 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