Gaussian 09 GINC-KIMIK2064 CBGUSER 000264910 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 203.5614999999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,14,7,6,13,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:23ClO1O1NN2C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3s4;s4;;s6;s6;s7s8;s7s9;s7;s2s4;s1s13;s8;s9;s10;s11;s12;s12;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15812.inp" -scrdir="/scratch/" chk=000264910.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 000264910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 14 14 14 13 5 5 6 13 8 9 10 11 12 10 15 11 16 17 18 19 20 21 14 22 23 1.7667 1.2009 1.1863 1.3642 1.4635 1.4657 1.4033 1.4032 1.4049 1.4051 1.493 1.395 1.0896 1.3947 1.0907 1.0892 1.0893 1.0986 1.0984 1.1011 1.5116 1.1128 1.1135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 6 3 4 4 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 7 7 7 19 19 20 2 2 4 1 1 1 13 13 22 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 6 13 13 4 8 9 9 11 12 12 10 15 15 11 16 16 8 17 17 9 18 18 19 20 21 20 21 21 4 14 14 13 22 23 22 23 23 123.9309 117.5814 118.4859 119.7316 119.2292 119.9152 120.8531 119.4488 120.303 120.2432 119.2852 120.6408 120.0717 119.278 120.4953 120.2152 120.5578 119.9676 119.4746 120.5761 119.9645 119.4591 112.3813 112.4785 110.6458 106.8614 107.0578 107.0979 119.5759 125.5468 114.8773 108.8985 108.9895 108.9626 111.5114 111.6415 106.7677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 5 5 13 13 5 5 6 6 4 4 9 9 4 4 8 8 11 11 12 12 10 10 12 12 10 10 10 11 11 11 6 6 15 15 6 6 16 16 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 5 5 6 6 6 6 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 3 3 8 9 8 9 2 14 2 14 10 15 10 15 11 16 11 16 8 17 8 17 9 18 9 18 19 20 21 19 20 21 7 17 7 17 7 18 7 18 1 22 23 1 22 23 -0.6351 179.8509 52.9358 -126.494 -127.5543 53.0159 173.9993 -6.011 -5.542 174.4478 -179.1775 0.2844 0.2469 179.7087 179.424 -1.8113 0.0035 178.7683 -0.0419 179.8919 -179.2275 0.7063 0.297 -179.4992 179.4831 -0.3131 -149.5395 -28.8845 90.846 31.2814 151.9364 -88.3331 -0.2262 179.8396 -179.6913 0.3746 -0.277 179.5202 -179.0453 0.7519 -0.0189 120.2871 -120.3731 179.992 -59.702 59.6379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 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= 5671 NPrTT= 28761 LenC2= 5096 LenP2D= 17196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.91D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00600 0.00815 0.00845 0.00863 0.01060 0.01545 0.01712 0.01878 0.02031 0.02062 0.02074 0.02096 0.02098 0.02113 0.02119 0.03612 0.06708 0.07149 0.07228 0.07299 0.12552 0.15930 0.15999 0.16000 0.16000 0.16003 0.16004 0.16094 0.16281 0.16477 0.21999 0.22969 0.23765 0.23948 0.24644 0.24995 0.25023 0.25482 0.26426 0.28909 0.31959 0.32279 0.32313 0.33342 0.33588 0.33842 0.33885 0.34730 0.34768 0.34873 0.34904 0.35004 0.37137 0.40780 0.41645 0.42554 0.43988 0.45074 0.45722 0.45897 0.46876 0.73310 1.02932 RFO step: Lambda=-1.94968254D-06. 1 2 3 0.00187979 0.00000226 0.00000000 0.00000152 0.00000032 0.00000032 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 A36 A37 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 3.51945 2.35543 2.38488 2.73608 2.73199 2.72868 2.67370 2.67445 2.68151 2.68271 2.86682 2.66313 2.06632 2.66114 2.06649 2.07110 2.07110 2.08599 2.08577 2.09269 2.90019 2.07676 2.07629 2.16956 1.97176 2.14122 2.01577 2.09077 2.09173 2.10052 2.06250 2.11073 2.10975 2.08328 2.10230 2.09759 2.08523 2.09661 2.10126 2.11817 2.08427 2.08074 2.11664 2.08556 2.08099 1.94770 1.94832 1.93355 1.88713 1.87120 1.87244 2.10657 2.18529 1.99132 1.93432 1.86819 1.86942 1.94295 1.94549 1.90026 -0.02227 -3.12613 0.93126 -2.19077 -2.25161 0.90954 3.13536 -0.01000 0.03080 -3.11456 -3.12510 0.01985 -0.00316 -3.14140 3.12937 -0.02572 0.00745 3.13554 0.00509 -3.13639 -3.11502 0.02668 -0.00069 3.14126 3.11943 -0.02180 -2.61650 -0.50251 1.58307 0.54715 2.66114 -1.53646 -0.00320 3.13829 3.13505 -0.00665 -0.00550 3.13573 -3.13356 0.00767 -0.01977 2.05745 -2.10020 3.12579 -1.08018 1.04536 -0.00023 0.00045 0.00019 0.00038 0.00000 0.00020 -0.00009 -0.00011 0.00006 0.00004 0.00006 0.00008 0.00005 0.00009 0.00002 0.00005 0.00005 0.00003 0.00002 0.00001 0.00014 0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00067 -0.00023 0.00013 0.00010 -0.00006 0.00004 0.00001 -0.00002 -0.00001 0.00003 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00005 -0.00005 0.00001 0.00006 0.00002 0.00002 -0.00008 0.00016 -0.00008 0.00000 0.00010 0.00007 -0.00010 -0.00008 0.00002 -0.00004 -0.00008 -0.00003 0.00001 0.00001 0.00005 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 -0.00005 0.00001 0.00007 -0.00003 0.00016 0.00016 0.00000 0.00037 -0.00010 -0.00012 0.00003 0.00007 0.00008 0.00008 0.00004 0.00002 0.00006 0.00002 0.00001 0.00005 0.00005 0.00006 0.00006 0.00006 -0.00010 0.00000 -0.00007 0.00012 -0.00042 0.00031 -0.00111 -0.00019 0.00015 0.00004 -0.00005 0.00003 0.00002 -0.00003 0.00006 -0.00003 -0.00003 0.00003 0.00000 0.00004 0.00002 -0.00006 0.00003 0.00001 -0.00003 -0.00009 -0.00009 0.00003 0.00009 0.00003 0.00003 0.00023 -0.00001 -0.00022 -0.00035 0.00004 0.00011 -0.00013 0.00019 0.00015 -0.00090 -0.00131 -0.00045 -0.00006 -0.00002 0.00038 0.00117 0.00152 0.00078 0.00112 0.00026 0.00025 -0.00014 -0.00015 -0.00027 -0.00015 0.00014 0.00026 0.00013 0.00015 0.00005 0.00007 -0.00013 -0.00016 -0.00005 -0.00009 0.00008 0.00007 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00012 -0.00009 0.00057 0.00031 0.00054 0.00021 -0.00006 0.00018 -0.00076 0.00035 -0.00015 0.00139 -0.00011 0.00051 -0.00014 -0.00027 0.00008 0.00007 0.00013 0.00018 0.00006 0.00015 0.00007 0.00011 0.00010 0.00004 0.00003 0.00000 0.00069 0.00006 0.00008 -0.00014 0.00054 -0.00034 -0.00026 -0.00048 0.00022 0.00023 -0.00017 0.00015 0.00003 -0.00007 -0.00002 0.00009 -0.00019 0.00011 0.00007 0.00001 -0.00001 0.00000 0.00018 -0.00008 -0.00009 -0.00024 -0.00019 0.00005 0.00027 0.00005 0.00008 -0.00056 0.00048 0.00007 0.00050 0.00081 0.00039 -0.00049 -0.00070 -0.00043 -0.00019 -0.00176 -0.00065 0.00048 0.00109 0.00223 -0.00119 -0.00224 -0.00275 -0.00380 0.00074 0.00063 -0.00040 -0.00051 -0.00048 -0.00057 0.00067 0.00058 0.00031 0.00031 0.00011 0.00012 -0.00003 -0.00018 0.00017 0.00001 0.00079 0.00084 0.00085 0.00059 0.00064 0.00065 -0.00009 -0.00010 0.00001 0.00001 -0.00045 -0.00030 -0.00036 -0.00021 -0.00041 0.00061 -0.00077 0.00070 0.00172 0.00034 -0.00060 0.00051 -0.00016 0.00176 -0.00021 0.00039 -0.00011 -0.00020 0.00017 0.00014 0.00017 0.00020 0.00012 0.00017 0.00008 0.00016 0.00015 0.00010 0.00009 0.00006 0.00059 0.00006 0.00001 -0.00002 0.00012 -0.00003 -0.00137 -0.00067 0.00037 0.00027 -0.00022 0.00017 0.00005 -0.00010 0.00004 0.00006 -0.00021 0.00014 0.00007 0.00005 0.00001 -0.00006 0.00020 -0.00007 -0.00013 -0.00032 -0.00028 0.00009 0.00036 0.00007 0.00011 -0.00032 0.00047 -0.00015 0.00015 0.00085 0.00050 -0.00062 -0.00051 -0.00028 -0.00109 -0.00308 -0.00110 0.00043 0.00107 0.00260 -0.00002 -0.00073 -0.00197 -0.00268 0.00100 0.00088 -0.00054 -0.00066 -0.00074 -0.00071 0.00081 0.00084 0.00043 0.00046 0.00016 0.00019 -0.00016 -0.00035 0.00012 -0.00008 0.00087 0.00091 0.00093 0.00059 0.00064 0.00065 -0.00009 -0.00011 0.00003 0.00001 -0.00046 -0.00027 -0.00049 -0.00030 0.00016 0.00092 -0.00023 0.00091 0.00167 0.00052 3.51885 2.35594 2.38472 2.73784 2.73178 2.72907 2.67359 2.67424 2.68168 2.68285 2.86699 2.66333 2.06644 2.66132 2.06657 2.07125 2.07125 2.08609 2.08585 2.09275 2.90078 2.07682 2.07630 2.16953 1.97188 2.14119 2.01439 2.09010 2.09210 2.10079 2.06228 2.11090 2.10980 2.08318 2.10235 2.09765 2.08502 2.09675 2.10134 2.11822 2.08428 2.08068 2.11684 2.08549 2.08086 1.94738 1.94803 1.93364 1.88749 1.87127 1.87255 2.10625 2.18576 1.99117 1.93447 1.86904 1.86992 1.94233 1.94498 1.89999 -0.02336 -3.12920 0.93016 -2.19034 -2.25054 0.91214 3.13533 -0.01073 0.02883 -3.11723 -3.12410 0.02073 -0.00370 3.14112 3.12863 -0.02643 0.00825 3.13638 0.00553 -3.13594 -3.11486 0.02687 -0.00085 3.14092 3.11955 -0.02187 -2.61564 -0.50160 1.58400 0.54774 2.66178 -1.53581 -0.00329 3.13817 3.13508 -0.00664 -0.00596 3.13546 -3.13405 0.00737 -0.01960 2.05838 -2.10042 3.12669 -1.07851 1.04587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000672 0.000107 0.007254 0.001880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.863760e-06 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 4 4 4 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 14 14 14 13 5 5 6 13 8 9 10 11 12 10 15 11 16 17 18 19 20 21 14 22 23 1.8624 1.2464 1.262 1.4479 1.4457 1.444 1.4149 1.4153 1.419 1.4196 1.5171 1.4093 1.0934 1.4082 1.0935 1.096 1.096 1.1039 1.1037 1.1074 1.5347 1.099 1.0987 -DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 6 3 4 4 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 7 7 7 19 19 20 2 2 4 1 1 1 13 13 22 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 6 13 13 4 8 9 9 11 12 12 10 15 15 11 16 16 8 17 17 9 18 18 19 20 21 20 21 21 4 14 14 13 22 23 22 23 23 124.3065 112.9737 122.6829 115.4949 119.792 119.8473 120.3511 118.1726 120.936 120.8798 119.3634 120.4532 120.1831 119.475 120.127 120.3935 121.362 119.4201 119.2179 121.2743 119.4938 119.2319 111.5951 111.6303 110.7845 108.1245 107.2116 107.2829 120.6977 125.2078 114.0942 110.8282 107.0394 107.11 111.3228 111.4686 108.8771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 6 13 5 5 13 13 5 5 6 6 4 4 9 9 4 4 8 8 11 11 12 12 10 10 12 12 10 10 10 11 11 11 6 6 15 15 6 6 16 16 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 5 5 6 6 6 6 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 3 3 8 9 8 9 2 14 2 14 10 15 10 15 11 16 11 16 8 17 8 17 9 18 9 18 19 20 21 19 20 21 7 17 7 17 7 18 7 18 1 22 23 1 22 -1.276 -179.114 53.3574 -125.5221 -129.0078 52.1128 179.6427 -0.5728 1.7646 -178.451 -179.0549 1.1373 -0.1812 180.011 179.2997 -1.4735 0.4266 179.6534 0.2918 -179.7021 -178.4775 1.5286 -0.0397 179.9811 178.7303 -1.2488 -149.9145 -28.7918 90.7034 31.3495 152.4723 -88.0325 -0.1833 179.8106 179.6251 -0.381 -0.3153 179.6639 -179.54 0.4392 -1.1325 117.8834 -120.3324 179.0944 -61.8897 -DE/DX = 0.0|-DE/DX = 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5.771354 3.428990 2.179111 3.919069 2.166020 3.431296 1.095979 2.759965 5.174617 6.622477 5.012510 2.496738 4.340711 0.000000 9.795351 6.886018 6.902313 6.300598 7.220278 4.880426 2.180054 4.612263 4.113456 3.425508 2.726675 1.103858 7.153421 8.612270 5.558741 4.819642 3.747589 2.528333 0.000000 10.088802 7.236838 6.549218 6.300891 7.049087 4.880630 2.180402 4.109348 4.616231 2.717678 3.433683 1.103741 7.335392 8.741938 4.808365 5.567906 2.508433 3.762063 1.787394 0.000000 9.593952 6.613472 7.114258 6.270934 7.315275 4.849922 2.172582 4.351412 4.337435 3.090509 3.071181 1.107404 7.006790 8.511909 5.183398 5.165041 3.207419 3.173598 1.779965 1.780687 0.000000 2.424013 3.177830 3.781648 2.807759 2.607351 4.196148 6.997594 4.940443 5.133646 6.317266 6.467168 8.500728 2.188532 1.098973 4.687681 5.035263 7.029894 7.267515 9.057520 8.976348 8.839538 0.000000 2.424837 3.191544 3.738848 2.795207 2.571117 4.172975 6.960404 5.249539 4.758556 6.546934 6.163281 8.464126 2.190168 1.098723 5.276728 4.367875 7.413568 6.801604 8.817989 9.020352 8.929586 1.787809 0.000000 1.3133363 0.2861852 0.2471846 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= 159 159 159 159 159 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28761 LenC2= 5069 LenP2D= 17050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.42D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1067.10714004918 -1066.79269448675 0.314445562432 -1067.22443548800 -0.431741001250 -1067.39640211462 -0.171966626620 -1067.38430894882 0.012093165798 -1067.41611434521 -0.031805396392 -1067.42231527102 -0.006200925812 -1067.42244977064 -0.000134499612 -1067.42247918735 -0.000029416709 -1067.42248058395 -0.000001396605 -1067.42265053950 -0.000169955546 -1067.42265067883 -0.000000139332 -1067.42265059907 0.000000079756 -1067.42265072229 -0.000000123217 -1067.42265073703 -0.000000014737 -1067.42265073763 -0.000000000605 -1067.42265073769 -0.000000000060 -1067.42265073772 -0.000000000031 -1067.42265073771 0.000000000014 -1067.42265074 19 1.064259535881e+03 -4.384346788304e+03 1.316092416705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05185780e+00 1.61384107e-01 -2.71405493e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.029084212 -0.027799874 -0.009956863 -0.018814088 -0.062098860 -0.015813987 -0.084942972 0.084735356 0.029551876 -0.029391275 -0.039455045 -0.013154514 0.114415111 -0.052284497 -0.019932712 0.011172081 0.002812979 0.001258740 -0.006200233 -0.000054597 0.000977803 0.005987125 0.007141156 -0.002967611 0.007501094 -0.003830780 0.004877496 -0.002168087 0.002342589 -0.002278319 -0.000590356 -0.003410706 0.002002151 -0.012299786 -0.002784238 -0.000457710 0.005596376 0.066096916 0.018317541 -0.005094329 0.036143076 0.010839109 0.001398591 0.001953775 -0.001612451 0.001055263 -0.000097666 0.001293496 -0.003300637 0.002358215 -0.001774544 -0.002075532 -0.003180965 0.001980838 -0.000053881 -0.002625322 0.003002363 -0.001211489 0.003551613 -0.001510527 -0.001700611 -0.002740306 -0.003175766 -0.003463477 -0.004759939 0.005228106 -0.004903101 -0.002012880 -0.006694515 0.114415111 0.026165354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1067.44483931548 -1067.44486940347 -0.000030087984 -1067.44486167215 0.000007731320 -1067.44487102970 -0.000009357553 -1067.44487119585 -0.000000166152 -1067.44487137984 -0.000000183991 -1067.44487140707 -0.000000027232 -1067.44487140933 -0.000000002256 -1067.44487140942 -0.000000000095 -1067.44487140944 -0.000000000012 -1067.44487140943 0.000000000003 -1067.44487141 11 1.063368542742e+03 -4.350802179686e+03 1.299931935458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.698863 -18.829724 -18.790245 -14.152337 -14.102979 -10.052601 -9.980104 -9.970432 -9.937376 -9.931310 -9.930653 -9.923250 -9.922789 -9.906260 -9.177434 -7.003959 -6.989052 -6.988998 -1.090463 -1.004895 -0.905611 -0.802015 -0.785389 -0.731299 -0.698554 -0.674813 -0.666832 -0.622714 -0.576117 -0.566861 -0.522449 -0.486543 -0.475885 -0.467201 -0.441523 -0.436540 -0.419055 -0.411692 -0.398698 -0.395248 -0.388149 -0.378636 -0.373141 -0.370312 -0.355529 -0.338710 -0.334566 -0.321817 -0.284599 -0.264134 -0.260886 -0.257496 -0.243837 -0.232985 -0.223750 -0.147926 -0.077872 -0.056006 -0.047813 -0.033030 0.050501 0.072050 0.076696 0.085087 0.090745 0.121433 0.122923 0.131047 0.132049 0.142573 0.153333 0.156613 0.164460 0.167406 0.175650 0.186100 0.206277 0.215203 0.236609 0.243793 0.253387 0.254467 0.279298 0.281451 0.292785 0.307499 0.311653 0.318603 0.331982 0.340349 0.344511 0.348557 0.363795 0.380395 0.386599 0.393139 0.400795 0.406461 0.416219 0.429440 0.445703 0.451242 0.465299 0.470788 0.492402 0.499905 0.512429 0.557917 0.594016 0.595223 0.604975 0.614251 0.616230 0.632913 0.644391 0.674919 0.684002 0.706681 0.717914 0.739148 0.755921 0.790454 0.807809 0.835364 0.867792 0.881571 0.902532 0.907810 0.926754 0.946046 0.967657 0.976385 0.995207 1.028502 1.053837 1.064115 1.072129 1.076998 1.133595 1.158550 1.183014 1.253423 1.263945 1.338663 1.426709 1.451524 1.619774 1.668541 5.891571 5.907619 5.914244 8.699948 22.278195 22.375993 22.510013 22.554782 22.558851 22.593322 22.636671 22.681738 22.759631 31.285600 31.464578 41.464059 41.508529 217.579285 137.017086 29.115943 29.116528 22.048452 22.043577 15.957505 15.955876 15.956309 15.956631 15.954624 15.954512 15.954902 15.954826 15.955980 21.398491 20.478893 20.498307 20.498328 2.543480 2.556753 2.277694 1.580443 2.356719 1.717331 1.617756 2.051360 2.089940 1.877709 1.538385 1.666245 1.426531 2.101542 1.781964 1.277045 1.364447 1.239513 1.630349 1.528597 1.962726 1.334677 0.958393 2.063727 2.036571 1.680701 1.268761 1.238723 1.486589 1.349754 1.929391 2.399148 2.324409 2.095651 1.463613 1.581753 2.469114 2.506799 1.879926 1.406563 2.092703 2.543002 2.600178 1.565822 1.436500 2.088335 1.248836 1.248649 1.588309 1.606077 1.360147 1.233654 1.518866 1.298483 1.532300 1.484535 1.690383 0.737325 1.625871 1.457918 1.489932 1.918287 1.275887 1.383578 1.375172 1.798130 1.728464 1.397303 1.833948 1.841854 1.646573 2.092990 2.180180 1.792353 1.957643 1.907322 1.704100 1.953883 1.965733 1.918627 1.704528 1.848420 2.914470 1.999161 2.041098 1.948983 2.250139 2.091909 2.695385 2.279827 2.482024 2.556477 2.746870 2.933164 2.838815 2.429557 2.255554 2.637054 2.439309 2.802068 2.417192 2.437855 2.399344 2.621423 2.622534 2.755688 2.955148 3.110154 2.794267 2.940317 2.709778 2.868763 3.091259 2.990827 2.914533 3.068284 3.266983 2.600157 2.782987 2.683996 3.110692 2.553912 2.703971 2.636920 3.123934 2.758849 4.080525 3.014969 5.056280 5.097644 16.519173 16.533247 16.560300 34.783964 57.408954 57.406651 57.411903 57.397319 57.397637 57.401238 57.383135 57.397259 57.382488 80.073675 80.074008 105.844938 105.844643 561.772634 1.063368542742D+03 PT1211.800S Mon Mar 5 20:00:30 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O N N C C C C C C C C C H H H H H H H H H 0.030839 -0.128930 -0.167137 -0.305871 0.046546 0.454761 0.476354 -0.351775 -0.319231 -0.395208 -0.391393 -0.816787 0.309261 -0.737701 0.251853 0.259076 0.243543 0.243741 0.230426 0.230019 0.242366 0.295855 0.299394 0.00000 -10.05260 -9.98010 -9.97043 -9.93738 -9.93131 -9.93065 -9.92325 -9.92279 -9.90626 -9.17743 -7.00396 -6.98905 -6.98900 -1.09046 -1.00490 -0.90561 -0.80201 -0.78539 -0.73130 -0.69855 -0.67481 -0.66683 -0.62271 -0.57612 -0.56686 -0.52245 -0.48654 -0.47589 -0.46720 -0.44152 -0.43654 -0.41905 -0.41169 -0.39870 -0.39525 -0.38815 -0.37864 -0.37314 -0.37031 -0.35553 -0.33871 -0.33457 -0.32182 -0.28460 -0.26413 -0.26089 -0.25750 -0.24384 -0.23298 -0.22375 -0.14793 -0.07787 -0.05601 -0.04781 -0.03303 0.05050 0.07205 0.07670 0.08509 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0.00229 0.00027 -0.00091 0.00127 -0.00215 0.00728 -0.00273 0.00771 -0.00213 0.00290 0.00003 -0.00013 0.00026 0.00010 0.00019 0.00152 0.00397 -0.00013 0.00036 0.00010 -0.00002 0.00025 0.00060 0.00021 0.00079 0.00049 -0.00001 -0.00185 -0.00285 -0.02117 0.00057 0.00192 -0.01531 -0.00078 -0.00108 -0.00572 -0.00175 0.01562 -0.00410 -0.02208 0.02154 0.03351 -0.04520 0.04970 0.02340 0.05784 -0.03357 0.01958 -0.00561 0.00711 0.00404 0.05150 -0.02125 -0.08246 0.03337 0.00963 0.00512 -0.00520 0.02356 -0.05721 -0.14242 0.05836 0.02343 0.01618 0.00916 0.07089 -0.16964 0.00186 -0.12398 -0.06153 0.12048 -0.65233 0.74879 -0.65642 -0.41299 0.23091 -0.87522 0.09765 -0.08804 -0.21245 0.13041 0.01513 1.43451 -0.80022 0.04671 -0.21766 0.37352 -0.30771 0.07364 0.07813 0.29936 -0.85749 -0.55612 -0.45692 0.12022 0.38773 0.21271 -0.33141 -0.34240 -0.04147 0.09921 -0.06861 -0.03166 0.23624 0.07747 -0.22276 0.31156 -0.00639 -0.05332 -0.53278 -0.06251 0.25859 0.25418 -0.08177 -0.08350 0.10175 -0.45958 -0.21079 0.18043 0.48715 -0.31821 0.12967 -0.07705 0.23278 0.28301 -0.25142 -0.06979 -0.27895 -0.01482 -0.57595 -0.52344 0.19295 0.16674 -0.42669 -1.34762 0.16683 0.54451 -0.26912 -0.37639 0.12597 -0.06014 0.08034 0.09301 0.09442 0.86589 -1.74699 0.69601 1.40982 -0.04658 0.07492 0.47415 -0.23105 0.79151 -0.29466 0.04035 -0.10712 -0.13687 0.25858 0.18220 -0.00633 0.06368 -0.05715 -0.05172 -0.12085 0.01539 -0.09914 -0.10175 0.02325 -0.00584 0.01495 0.00184 -0.00604 -0.00980 0.00796 -0.02913 -0.01072 1 Cl 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22402 0.97431 1.01159 1.08798 0.92307 1.79258 1.79218 1.80238 0.22841 0.22840 0.22773 0.79069 0.78630 0.91460 0.78397 0.74703 0.95892 1.13257 0.85908 0.98378 0.85851 1.32291 1.05825 0.98110 0.40450 0.22525 0.33484 1.13274 0.85883 0.99500 0.92443 1.21482 1.09972 0.97884 0.33597 0.31121 0.34070 1.15947 0.83062 0.84417 0.78315 0.96997 0.94699 1.08471 0.15181 0.12234 0.40897 1.16056 0.82949 0.96820 0.85493 1.08407 0.81373 0.76924 0.14998 0.06922 0.22098 1.17433 0.81415 0.75860 0.32562 0.78740 0.92340 0.87794 -0.12749 -0.07619 0.06775 1.17445 0.81404 0.76195 0.39261 0.90422 0.86129 0.79568 -0.12249 -0.09793 0.06638 1.17439 0.81405 0.75687 0.53363 0.91844 0.88666 0.80609 0.07967 0.17048 0.20065 1.17440 0.81402 0.75756 0.53541 0.93449 0.86997 0.80559 0.08939 0.13251 0.20561 1.17439 0.81407 0.75241 0.55340 0.91823 0.87677 0.81843 0.12205 0.13766 0.20996 1.17439 0.81406 0.75208 0.55746 0.90971 0.88303 0.82138 0.06581 0.19065 0.20318 1.17419 0.81433 0.72364 0.73176 0.87061 0.93263 0.93142 0.14389 0.24069 0.23809 1.17460 0.81410 0.80042 0.21776 0.88813 0.84056 0.73141 0.02670 0.07600 0.14160 1.17436 0.81406 0.72575 0.83652 0.79975 0.84827 0.97795 0.11945 0.14398 0.25413 0.51340 0.23559 0.51281 0.23075 0.51509 0.24641 0.51487 0.24600 0.50935 0.26092 0.50954 0.26128 0.50555 0.25160 0.50287 0.19670 0.50285 0.19931 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 Cl O O N N C C C C C C C C C H H H H H H H H H -0.017993 -0.160798 -0.192241 -0.302192 0.079591 0.474505 0.449782 -0.340935 -0.318954 -0.377377 -0.371731 -0.801244 0.288731 -0.694221 0.251005 0.256442 0.238500 0.239129 0.229722 0.229177 0.242843 0.300425 0.297835 0.00000 -1.36928367e+00 3.12185701e-01 1.36855581e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4804 0.7935 0.3479 3.5866 -82.4212 -96.2742 -87.0865 8.8187 3.8140 -9.5733 6.1728 -7.6803 1.5075 8.8187 3.8140 -9.5733 -173.3202 17.2639 14.5906 -52.4301 29.9703 8.5329 -26.0412 10.4309 0.2929 -0.4309 -4444.1199 -920.8973 -252.6932 210.7450 135.6027 92.3942 -80.4614 86.9443 -39.1570 -884.8853 -772.4738 -177.7721 -46.1153 23.7245 38.5484 0 -1067.4448714 3.583E-9 1.626E-4 4.5892965,-5.7100812,1.1207847,6.5565112,2.8356006,-7.1175325 C01 [X(C9H9Cl1N2O2)] -1.3692837 0.3121857 0.1368556 @ -0.000171687 0.000144014 0.000059238 -0.000211596 -0.000390008 -0.000119842 -0.000337641 -0.000031900 -0.000061249 -0.000518731 -0.000007245 0.000003967 0.000692945 0.000282921 0.000136221 -0.000168503 -0.000277797 -0.000029434 -0.000061467 -0.000018828 0.000015315 0.000199669 0.000025137 0.000038490 0.000130617 0.000110855 -0.000000625 0.000002344 -0.000008747 0.000032205 -0.000015852 0.000057968 -0.000045588 -0.000114172 -0.000034823 -0.000019949 0.000225403 0.000184831 0.000022295 0.000468867 -0.000187574 -0.000093771 0.000035333 0.000039618 -0.000017824 0.000005562 -0.000010270 0.000029816 -0.000029467 0.000036764 -0.000020251 -0.000016766 -0.000039463 0.000024213 0.000035203 -0.000018867 0.000031850 0.000023822 0.000040909 -0.000027345 0.000002142 -0.000014041 -0.000007933 -0.000100306 0.000074569 0.000029028 -0.000075718 0.000041975 0.000021172 203.5614999999999 AuxInfo=1/0/N:12,10,11,8,9,14,7,6,13,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:23ClO1O1NN2C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3s4;s4;;s6;s6;s7s8;s7s9;s7;s2s4;s1s13;s8;s9;s10;s11;s12;s12;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000264910 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.5614999999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,14,7,6,13,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:23ClO1O1NN2C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3s4;s4;;s6;s6;s7s8;s7s9;s7;s2s4;s1s13;s8;s9;s10;s11;s12;s12;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4075.inp" -scrdir="/scratch/" chk=000264910-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000704 0.000156 0.163940 0.035736 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.034031e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 920.0567715610 166 384 166 55 55 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 0 203.5614999999999 AuxInfo=1/0/N:12,10,11,8,9,14,7,6,13,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:23ClO1O1NN2C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3s4;s4;;s6;s6;s7s8;s7s9;s7;s2s4;s1s13;s8;s9;s10;s11;s12;s12;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.003805 0.000000 5.756222 4.616364 0.000000 4.137640 2.340136 2.293914 0.000000 4.494971 3.575072 1.262022 1.447871 0.000000 5.337997 2.864826 2.806575 1.445707 2.558502 0.000000 7.948521 5.088519 5.006395 4.287259 5.234771 2.841632 0.000000 6.418324 4.011342 2.960606 2.474775 3.158294 1.414864 2.465988 0.000000 5.744787 3.018448 3.935022 2.475804 3.666204 1.415255 2.464562 2.455279 0.000000 7.635748 4.977479 4.153022 3.760347 4.501814 2.437888 1.418998 1.409267 2.821029 0.000000 7.081778 4.222834 4.891970 3.761033 4.869616 2.438707 1.419627 2.823106 1.408216 2.435376 0.000000 9.390220 6.467232 6.400779 5.804154 6.723950 4.358463 1.517058 3.856233 3.854611 2.555061 2.554894 0.000000 2.802954 1.246440 3.552429 1.443952 2.411086 2.535658 5.217376 3.665897 3.120124 4.865608 4.470920 6.698469 0.000000 1.862414 2.472801 3.896421 2.499941 2.636510 3.870498 6.661720 4.882763 4.549204 6.192439 5.934096 8.163030 1.534716 0.000000 6.483935 4.439795 2.683703 2.705506 2.994244 2.183048 3.453796 1.093449 3.447791 2.175120 3.916545 4.729098 3.899347 4.873532 0.000000 5.237691 2.699479 4.370135 2.701412 3.883220 2.179988 3.454347 3.445599 1.093540 3.914551 2.176493 4.730218 2.930974 4.255671 4.351439 0.000000 8.508623 5.928659 4.708730 4.638740 5.211809 3.428355 2.177744 2.166809 3.916990 1.095977 3.430898 2.759257 5.775842 7.032607 2.494031 5.010513 0.000000 7.604937 4.769818 5.839207 4.639148 5.771354 3.428990 2.179111 3.919069 2.166020 3.431296 1.095979 2.759965 5.174617 6.622478 5.012509 2.496739 4.340711 0.000000 9.795351 6.886018 6.902313 6.300598 7.220279 4.880426 2.180054 4.612263 4.113456 3.425509 2.726675 1.103858 7.153422 8.612270 5.558741 4.819643 3.747589 2.528333 0.000000 10.088802 7.236838 6.549218 6.300891 7.049087 4.880630 2.180403 4.109348 4.616231 2.717678 3.433684 1.103741 7.335392 8.741939 4.808365 5.567906 2.508433 3.762063 1.787394 0.000000 9.593951 6.613471 7.114257 6.270934 7.315275 4.849921 2.172582 4.351412 4.337435 3.090509 3.071181 1.107404 7.006790 8.511908 5.183398 5.165040 3.207419 3.173597 1.779966 1.780687 0.000000 2.424013 3.177831 3.781648 2.807759 2.607350 4.196149 6.997594 4.940444 5.133646 6.317266 6.467168 8.500728 2.188533 1.098973 4.687681 5.035263 7.029894 7.267516 9.057521 8.976349 8.839538 0.000000 2.424837 3.191545 3.738848 2.795206 2.571117 4.172976 6.960404 5.249540 4.758555 6.546933 6.163281 8.464127 2.190168 1.098724 5.276728 4.367874 7.413568 6.801604 8.817989 9.020352 8.929586 1.787810 0.000000 C9H9ClN2O2 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 0 203.5614999999999 AuxInfo=1/0/N:12,10,11,8,9,14,7,6,13,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:23ClO1O1NN2C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3s4;s4;;s6;s6;s7s8;s7s9;s7;s2s4;s1s13;s8;s9;s10;s11;s12;s12;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3133360 0.2861852 0.2471845 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28761 LenC2= 5069 LenP2D= 17050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.42D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1067.10239994228 -1067.07295783065 0.029442111633 -1066.87099484888 0.201962981765 -1065.08174573524 1.789249113644 -1065.08181969060 -0.000073955367 -1065.13902497769 -0.057205287088 -1064.30759971118 0.831425266517 -1060.80738172517 3.500217986003 -1066.98667574448 -6.179294019304 -1063.08966749768 3.897008246793 -1066.98459715134 -3.894929653659 -1067.28703393915 -0.302436787808 -1067.38830210027 -0.101268161125 -1067.43825106231 -0.049948962037 -1067.44358989722 -0.005338834913 -1067.44467518233 -0.001085285108 -1067.44482200377 -0.000146821441 -1067.44484578191 -0.000023778134 -1067.44485127424 -0.000005492334 -1067.44485198605 -0.000000711812 -1067.44485213776 -0.000000151705 -1067.44485215079 -0.000000013030 -1067.44485215992 -0.000000009132 -1067.44485216051 -0.000000000589 -1067.44485216052 -0.000000000011 -1067.44485216055 -0.000000000028 -1067.44485216 26 1.063368712453e+03 -4.350802420010e+03 1.299932083835e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406252. 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= 13861 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= 8.48D-15 1.39D-09 XBig12= 4.75D+02 1.19D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.48D-15 1.39D-09 XBig12= 3.32D+02 4.19D+00. 69 vectors produced by pass 2 Test12= 8.48D-15 1.39D-09 XBig12= 1.89D+00 2.10D-01. 69 vectors produced by pass 3 Test12= 8.48D-15 1.39D-09 XBig12= 2.12D-03 4.97D-03. 55 vectors produced by pass 4 Test12= 8.48D-15 1.39D-09 XBig12= 4.07D-07 6.69D-05. 11 vectors produced by pass 5 Test12= 8.48D-15 1.39D-09 XBig12= 2.60D-11 8.73D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.39D-09 XBig12= 5.64D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 344 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.022 4.975 131.654 5.406 -7.768 78.227 299.035 2.860 348.868 13.490 -10.705 143.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1041.800S Mon Mar 5 20:05:00 2018 -100.69886 -18.82972 -18.79025 -14.15234 -14.10298 -10.05260 -9.98011 -9.97043 -9.93737 -9.93130 -9.93065 -9.92324 -9.92278 -9.90626 -9.17743 -7.00396 -6.98905 -6.98899 -1.09046 -1.00490 -0.90561 -0.80201 -0.78539 -0.73130 -0.69855 -0.67481 -0.66683 -0.62271 -0.57611 -0.56686 -0.52245 -0.48654 -0.47588 -0.46720 -0.44152 -0.43654 -0.41905 -0.41169 -0.39870 -0.39525 -0.38815 -0.37864 -0.37314 -0.37031 -0.35553 -0.33870 -0.33456 -0.32181 -0.28460 -0.26413 -0.26088 -0.25750 -0.24384 -0.23298 -0.22375 -0.14792 -0.07787 -0.05600 -0.04781 -0.03303 0.05050 0.07206 0.07670 0.08509 0.09075 0.12144 0.12292 0.13105 0.13205 0.14259 0.15334 0.15662 0.16446 0.16740 0.17565 0.18612 0.20628 0.21521 0.23662 0.24380 0.25339 0.25445 0.27931 0.28145 0.29279 0.30754 0.31166 0.31863 0.33198 0.34036 0.34451 0.34856 0.36382 0.38043 0.38662 0.39316 0.40081 0.40648 0.41626 0.42943 0.44571 0.45126 0.46529 0.47078 0.49241 0.49988 0.51244 0.55792 0.59404 0.59523 0.60497 0.61425 0.61624 0.63291 0.64437 0.67494 0.68403 0.70669 0.71795 0.73917 0.75593 0.79044 0.80781 0.83538 0.86781 0.88158 0.90254 0.90780 0.92675 0.94605 0.96766 0.97638 0.99522 1.02852 1.05385 1.06411 1.07213 1.07700 1.13360 1.15857 1.18304 1.25343 1.26394 1.33867 1.42667 1.45152 1.61977 1.66853 5.89151 5.90762 5.91424 8.69996 22.27820 22.37599 22.51002 22.55478 22.55885 22.59332 22.63667 22.68174 22.75964 31.28560 31.46458 41.46406 41.50853 217.57929 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 Cl O O N N C C C C C C C C C H H H H H H H H H -0.017965 -0.160813 -0.192246 -0.302163 0.079573 0.474570 0.449885 -0.340927 -0.319063 -0.377477 -0.371725 -0.801173 0.288763 -0.694269 0.251014 0.256448 0.238508 0.239113 0.229699 0.229158 0.242812 0.300434 0.297841 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 Cl O O N N C C C C C C C C C -0.017965 -0.160813 -0.192246 -0.302163 0.079573 0.474570 0.449885 -0.089913 -0.062615 -0.138968 -0.132612 -0.099505 0.288763 -0.095993 0.00000 -1.38877911e+00 2.43873832e-01 5.33098992e-02 1.86022182e+02 4.97498245e+00 1.31654030e+02 5.40642479e+00 -7.76840016e+00 7.82267247e+01 -31.3301 -7.7539 0.0013 0.0019 0.0023 3.9781 5.3560 34.8545 53.0463 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 -30.4023 34.8416 53.0442 59.1445 89.0481 126.2430 160.5888 185.7611 237.3016 244.6307 252.1962 317.8187 354.3143 402.6218 435.6034 443.3612 473.2368 509.1059 567.9559 633.7353 658.0518 695.3913 722.7096 729.9921 795.9643 811.7761 834.5827 891.8823 914.4333 942.8356 968.3483 975.0781 992.8038 1011.6269 1046.7173 1119.1845 1129.5084 1153.3920 1195.8532 1224.6018 1248.6566 1290.3571 1311.5422 1374.9631 1398.6870 1404.4291 1411.4326 1416.0135 1469.6041 1474.4069 1497.9867 1585.2158 1617.1421 1652.8645 2979.8859 3062.1129 3073.4798 3091.8834 3134.6446 3136.8776 3148.7000 3170.7808 3174.3941 1.0216 7.0132 5.6544 5.6894 2.7466 6.9326 6.9994 6.8641 9.9259 7.7217 9.0715 4.1056 3.4277 2.8353 7.2191 6.3271 8.2190 2.8662 3.2725 6.5588 5.8541 5.6253 4.1117 6.8942 4.8555 1.5923 1.2561 5.4666 1.8994 1.5822 1.4188 2.8887 1.5656 2.9792 1.5802 3.5147 1.3075 1.0987 1.1229 2.7492 2.1639 2.3803 1.2983 5.6316 1.2195 5.5278 1.1250 4.2959 1.1039 1.0575 2.5789 6.4922 6.3200 11.0059 1.0391 1.0945 1.0577 1.1000 1.0897 1.0898 1.1070 1.0954 1.0965 0.0006 0.0050 0.0094 0.0117 0.0128 0.0651 0.1064 0.1396 0.3293 0.2723 0.3399 0.2443 0.2535 0.2708 0.8071 0.7328 1.0845 0.4377 0.6220 1.5520 1.4936 1.6027 1.2653 2.1646 1.8125 0.6182 0.5155 2.5620 0.9358 0.8287 0.7838 1.6182 0.9092 1.7964 1.0200 2.5938 0.9828 0.8612 0.9461 2.4291 1.9878 2.3351 1.3158 6.2729 1.4057 6.4239 1.3205 5.0750 1.4047 1.3545 3.4096 9.6120 9.7378 17.7153 5.4362 6.0464 5.8866 6.1956 6.3085 6.3180 6.4664 6.4888 6.5101 0.6964 0.1187 0.1935 1.2842 10.7790 1.5741 2.2625 3.8912 4.2847 1.2374 2.2026 1.3568 0.8995 0.2929 13.6695 1.6507 14.0284 18.8560 0.4686 0.1641 13.7960 74.1063 99.6511 52.0090 9.7012 21.9304 1.0472 147.8148 7.4477 3.2636 0.9628 23.0962 5.7900 2.4184 21.7434 80.8873 18.7354 0.4027 2.1757 6.6638 31.6513 52.9679 4.1805 4.2072 15.0479 156.0978 22.6919 73.7767 12.4191 12.7877 34.2093 0.8486 24.2147 78.7577 24.5258 19.7456 11.0652 15.9891 12.2437 15.1191 0.3923 7.0411 0.2207 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.14 -0.51 -0.19 -0.05 0.14 0.54 -0.11 0.43 -0.41 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.04 0.24 0.01 0.05 -0.29 0.01 0.01 -0.08 0.00 0.02 -0.12 0.00 0.01 -0.10 0.00 0.00 -0.08 -0.01 -0.01 0.08 -0.08 0.10 0.09 0.08 -0.10 -0.17 -0.08 0.09 0.17 0.08 -0.11 -0.09 -0.01 0.00 0.17 0.00 0.03 -0.16 0.00 0.01 -0.02 -0.15 0.18 0.16 0.14 -0.18 -0.30 -0.15 0.17 0.30 0.14 -0.19 -0.16 0.06 -0.05 0.18 -0.03 0.01 0.26 -0.07 0.03 0.15 0.11 -0.05 -0.05 -0.11 0.07 -0.03 0.00 0.02 -0.06 0.01 -0.06 0.31 0.06 0.06 -0.17 -0.01 -0.01 0.03 0.03 0.01 -0.09 -0.01 0.01 0.03 -0.01 -0.01 -0.03 -0.05 0.14 0.18 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