Gaussian 09 GINC-KIMIK2031 CBGUSER 000246383 EM64L-G09RevD.01 29-Jan-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 175.56969999999995 0 1 AuxInfo=1/0/N:9,7,8,10,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21ClSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s6;s7;s1s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3818.inp" -scrdir="/scratch/" chk=000246383.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 4 5 7 6 8 11 12 9 13 14 10 15 16 17 18 19 20 21 1.7979 1.6927 1.4398 1.4369 1.7499 1.4459 1.5283 1.1078 1.1075 1.519 1.1126 1.1132 1.5194 1.1104 1.1139 1.0997 1.1018 1.0999 1.1079 1.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 3 3 3 8 8 11 2 2 2 9 9 13 6 6 6 10 10 15 7 7 7 17 17 18 1 1 1 8 8 20 2 2 2 2 2 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 5 7 5 7 7 6 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 8 20 21 20 21 21 105.9264 106.9545 96.7982 119.8243 112.0683 112.2742 117.0772 104.9705 108.2751 108.6346 112.6778 111.6891 110.3295 109.9205 111.4354 111.2818 110.1436 110.1474 103.7732 112.6253 109.572 108.6487 110.65 109.1869 105.9159 110.9551 112.2079 112.3599 106.6215 106.5936 107.7653 109.4048 107.3089 107.1317 111.803 112.0973 108.8763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 3 3 3 4 4 4 5 5 5 2 2 2 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 7 7 7 7 7 7 7 7 7 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 9 13 14 9 13 14 9 13 14 8 11 12 10 15 16 10 15 16 10 15 16 17 18 19 17 18 19 17 18 19 1 20 21 1 20 21 1 20 21 56.6776 -72.2024 171.9861 167.6635 -69.9389 45.365 -82.0618 40.3358 155.6397 56.1828 178.5804 -66.1157 -172.4964 66.933 -52.8999 -82.8066 153.5743 38.2871 34.8085 -88.8106 155.9021 159.6571 36.038 -79.2493 -176.9365 -57.78 63.8409 59.9042 179.0607 -59.3184 -53.9681 65.1884 -173.1906 -72.4675 46.2608 168.8416 50.5511 169.2794 -68.1398 166.7465 -74.5252 48.0557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 4095 NPrTT= 19547 LenC2= 3731 LenP2D= 12076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.20D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00108 0.00282 0.00499 0.00513 0.00788 0.03476 0.04344 0.04532 0.04860 0.05486 0.05629 0.05650 0.05794 0.05860 0.05889 0.07501 0.08368 0.08707 0.10550 0.11146 0.11659 0.12107 0.13270 0.14461 0.15335 0.15622 0.15923 0.16043 0.16198 0.16366 0.18988 0.20646 0.22180 0.22590 0.22880 0.24336 0.24855 0.26374 0.30043 0.30368 0.30901 0.31629 0.32270 0.32313 0.32445 0.32638 0.32853 0.32949 0.33067 0.33172 0.33529 0.33755 0.33809 0.38821 0.55932 1.00930 RFO step: Lambda=-1.15450340D-08. 1 2 3 0.00272598 0.00000385 0.00000000 0.00000292 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 3.58541 3.54285 3.06738 3.05691 3.65388 2.81095 2.89909 2.08874 2.09133 2.88132 2.07933 2.08036 2.89006 2.09081 2.09504 2.08945 2.08467 2.08485 2.07716 2.07813 1.88493 1.94184 1.63586 2.08539 1.94443 1.91884 1.97559 1.84149 1.91646 1.91159 1.93792 1.93116 1.92354 1.90923 1.79239 1.79053 2.01011 1.99665 1.93940 1.99041 1.89479 1.89790 1.91797 1.88615 1.87308 1.89558 1.94320 1.95260 1.88590 1.88478 1.89972 1.93094 1.83738 1.82953 1.95909 1.95899 1.93968 0.81116 -1.50972 2.79976 2.94480 -1.19538 0.81854 -1.40132 0.74169 2.75561 0.95135 3.09436 -1.17490 -2.87328 1.32030 -0.79419 -1.11790 3.02068 0.98807 0.95748 -1.18712 3.06346 3.09924 0.95465 -1.07796 -3.10691 -1.03249 1.09755 1.16888 -3.03988 -0.90984 -1.10994 0.96448 3.09452 -1.18180 0.86494 3.06454 0.95012 2.99686 -1.08673 2.98887 -1.24758 0.95202 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00027 -0.00004 -0.00001 0.00005 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00008 0.00000 -0.00003 0.00006 0.00002 0.00013 -0.00012 -0.00001 0.00010 -0.00014 0.00005 -0.00002 -0.00002 -0.00003 -0.00003 0.00005 0.00004 0.00000 0.00002 -0.00006 0.00002 0.00005 -0.00004 0.00003 0.00005 -0.00003 -0.00006 -0.00002 0.00003 -0.00003 -0.00003 -0.00002 0.00002 0.00006 -0.00001 0.00078 0.00075 0.00071 0.00183 0.00177 0.00180 0.00177 0.00172 0.00175 0.00180 0.00174 0.00177 0.00222 0.00209 0.00211 0.00032 0.00028 0.00035 0.00031 0.00027 0.00033 0.00034 0.00030 0.00036 -0.00002 -0.00004 0.00001 0.00004 0.00002 0.00007 -0.00005 -0.00007 -0.00001 0.00003 -0.00002 0.00004 0.00007 0.00003 0.00008 0.00006 0.00002 0.00007 0.00007 0.00000 -0.00005 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00003 -0.00001 -0.00002 0.00007 -0.00007 0.00004 0.00001 0.00006 -0.00004 -0.00007 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00003 -0.00003 -0.00002 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00005 0.00011 0.00003 -0.00044 -0.00042 -0.00044 -0.00046 -0.00044 -0.00045 -0.00043 -0.00041 -0.00043 0.00093 0.00095 0.00090 0.00026 0.00031 0.00026 0.00028 0.00033 0.00027 0.00020 0.00025 0.00020 0.00025 0.00022 0.00021 0.00022 0.00019 0.00018 0.00028 0.00025 0.00024 0.00011 0.00008 0.00012 0.00006 0.00003 0.00007 0.00008 0.00005 0.00009 0.00015 0.00026 -0.00008 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00000 -0.00001 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00006 -0.00002 -0.00005 0.00013 -0.00005 0.00017 -0.00011 0.00005 0.00006 -0.00022 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00002 0.00003 -0.00002 -0.00006 0.00001 0.00002 -0.00003 -0.00006 -0.00002 0.00004 0.00005 0.00001 0.00082 0.00086 0.00074 0.00138 0.00135 0.00136 0.00132 0.00128 0.00130 0.00137 0.00134 0.00135 0.00314 0.00303 0.00301 0.00059 0.00059 0.00060 0.00059 0.00059 0.00060 0.00054 0.00055 0.00056 0.00023 0.00018 0.00022 0.00025 0.00021 0.00025 0.00023 0.00019 0.00022 0.00014 0.00006 0.00015 0.00013 0.00006 0.00015 0.00015 0.00007 0.00016 3.58556 3.54311 3.06729 3.05689 3.65389 2.81095 2.89910 2.08871 2.09137 2.88130 2.07933 2.08035 2.88998 2.09081 2.09504 2.08946 2.08468 2.08484 2.07716 2.07813 1.88490 1.94185 1.63581 2.08537 1.94438 1.91897 1.97554 1.84166 1.91635 1.91164 1.93798 1.93095 1.92358 1.90923 1.79237 1.79052 2.01009 1.99667 1.93942 1.99041 1.89479 1.89788 1.91797 1.88618 1.87308 1.89560 1.94323 1.95258 1.88584 1.88479 1.89974 1.93091 1.83732 1.82950 1.95913 1.95904 1.93969 0.81198 -1.50886 2.80051 2.94618 -1.19403 0.81990 -1.40000 0.74297 2.75690 0.95272 3.09570 -1.17356 -2.87013 1.32333 -0.79118 -1.11732 3.02128 0.98868 0.95807 -1.18652 3.06406 3.09978 0.95519 -1.07741 -3.10669 -1.03231 1.09776 1.16914 -3.03967 -0.90959 -1.10971 0.96467 3.09474 -1.18166 0.86501 3.06469 0.95025 2.99692 -1.08658 2.98901 -1.24751 0.95218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.008021 0.002726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.525171e-08 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 1 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 4 5 7 6 8 11 12 9 13 14 10 15 16 17 18 19 20 21 1.8973 1.8748 1.6232 1.6176 1.9335 1.4875 1.5341 1.1053 1.1067 1.5247 1.1003 1.1009 1.5294 1.1064 1.1086 1.1057 1.1032 1.1033 1.0992 1.0997 -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 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 3 3 3 4 4 5 2 3 3 3 8 8 11 2 2 2 9 9 13 6 6 6 10 10 15 7 7 7 17 17 18 1 1 1 8 8 20 2 2 2 2 2 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 5 7 5 7 7 6 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 8 20 21 20 21 21 107.9984 111.2594 93.7281 119.4842 111.4074 109.9413 113.1932 105.5097 109.8052 109.526 111.0344 110.6474 110.2105 109.3907 102.6962 102.5896 115.1709 114.3995 111.1196 114.042 108.5635 108.7419 109.8917 108.0686 107.3198 108.6087 111.3372 111.876 108.0543 107.99 108.8457 110.6347 105.274 104.8242 112.2478 112.2417 111.1353 -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 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 4 5 7 3 3 3 4 4 4 5 5 5 2 2 2 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 6 6 6 15 15 15 16 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 7 7 7 7 7 7 7 7 7 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 6 6 9 13 14 9 13 14 9 13 14 8 11 12 10 15 16 10 15 16 10 15 16 17 18 19 17 18 19 17 18 19 1 20 21 1 20 21 1 20 46.4759 -86.5008 160.4146 168.7244 -68.4902 46.8988 -80.2897 42.4957 157.8847 54.5086 177.2939 -67.317 -164.6267 75.6477 -45.5039 -64.0512 173.0725 56.6124 54.8595 -68.0168 175.5231 177.5736 54.6972 -61.7628 -178.0131 -59.1573 62.8848 66.9722 -174.1721 -52.1299 -63.5949 55.2609 177.303 -67.7119 49.5576 175.5852 54.4377 171.7072 -62.2652 171.2494 -71.4811 -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 0 175.56969999999995 AuxInfo=1/0/N:9,7,8,10,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21ClSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s6;s7;s1s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.574312 0.000000 4.237546 1.692689 0.000000 6.216742 1.439758 2.505109 0.000000 5.458523 1.436867 2.519580 2.489023 0.000000 3.277071 2.680266 1.445874 3.025874 3.183832 0.000000 6.650866 1.749932 2.574630 2.651105 2.651976 3.956053 0.000000 2.712173 3.960004 2.359613 4.342609 4.543839 1.528268 4.856534 0.000000 7.907997 2.679707 3.955306 3.343730 3.098660 5.250610 1.518968 6.296713 0.000000 1.797858 4.697313 3.099816 5.418978 4.951979 2.535873 5.440239 1.519371 6.834522 0.000000 2.840507 2.951021 2.079010 3.463955 2.921632 1.107788 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74381 1.22407 0.97358 1.01247 1.07996 0.92206 1.79766 1.80297 1.78801 0.22788 0.22758 0.22845 0.85704 0.92323 0.73691 0.85758 0.97988 0.63726 0.74094 1.22753 0.97478 1.00694 1.18118 0.30812 1.79786 1.80093 1.80030 0.20917 0.20740 0.20792 0.71806 0.76081 0.75329 0.48261 0.24038 0.35078 1.13240 0.85931 0.93556 0.96206 0.96582 1.26992 1.18863 0.24348 0.47112 0.45530 1.13253 0.85904 0.95828 1.01808 1.19048 0.96740 1.25569 0.44959 0.26561 0.45688 1.13253 0.85903 0.95912 1.01889 1.20087 1.15463 1.05722 0.45327 0.39395 0.31670 1.17439 0.81422 0.74743 0.61501 0.77247 0.91830 0.90599 0.01651 0.15097 0.11204 1.17414 0.81418 0.72754 0.70658 0.90276 0.94974 0.88237 0.09342 0.19384 0.12152 1.17428 0.81423 0.72748 0.59955 0.88594 0.88139 0.90334 0.08747 0.10034 0.18401 1.17417 0.81442 0.72031 0.68994 0.85217 0.94165 0.94159 0.10395 0.21247 0.20870 1.17437 0.81416 0.73212 0.76552 0.90109 0.93749 0.79061 0.21698 0.16860 0.12472 0.51010 0.24996 0.51226 0.24386 0.49693 0.22331 0.49646 0.22260 0.50640 0.25510 0.50452 0.26757 0.50830 0.25147 0.50586 0.23372 0.50850 0.24161 0.50654 0.21720 0.51071 0.21771 1.2285 -1.1607 4.7814 5.0713 -72.6714 -78.0281 -76.9615 -8.5776 1.3045 -2.8606 3.2156 -2.1411 -1.0745 -8.5776 1.3045 -2.8606 128.2225 -10.4666 30.1207 10.6111 -7.4522 44.2327 17.1933 1.6625 12.1209 0.6028 -3200.7830 -364.3035 -362.6157 -70.3156 -167.6280 -33.4415 1.4277 -90.8887 -2.6977 -588.8553 -564.8101 -120.5611 -18.0169 -31.6872 -0.8106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.56969999999995 AuxInfo=1/0/N:9,7,8,10,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21ClSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s6;s7;s1s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.590454 0.000000 4.028284 1.874795 0.000000 6.405683 1.623186 2.833760 0.000000 5.716522 1.617646 2.886335 2.799323 0.000000 3.346341 2.814973 1.487489 3.181177 3.629842 0.000000 6.631803 1.933549 2.779367 2.943542 2.913573 4.153592 0.000000 2.825574 4.125104 2.405538 4.494783 5.020755 1.534133 5.053501 0.000000 7.951818 2.832141 4.172319 3.579594 3.284867 5.472319 1.524729 6.510942 0.000000 1.897316 4.803443 2.963275 5.572907 5.416328 2.569868 5.491984 1.529352 6.952062 0.000000 2.894429 3.150319 2.132718 3.652155 3.457919 1.105313 4.706817 2.189189 5.896360 2.806932 0.000000 4.291440 2.876794 2.130210 2.634995 3.877342 1.106684 4.335008 2.185328 5.546684 3.521761 1.814290 0.000000 6.840745 2.425806 2.908111 2.950385 3.763332 4.161134 1.100333 4.869693 2.227703 5.471294 4.928100 4.196912 0.000000 6.129450 2.424556 2.678876 3.754598 3.103779 4.162061 1.100877 4.879047 2.218903 5.009784 4.640390 4.609110 1.815376 0.000000 2.951964 4.928894 3.369926 5.050194 5.766430 2.158342 6.031793 1.106407 7.453215 2.171289 2.562579 2.469825 5.810686 5.936335 0.000000 3.797874 4.258807 2.595356 4.504605 5.423974 2.162320 4.848690 1.108649 6.343377 2.149364 3.091415 2.519313 4.441227 4.734032 1.784258 0.000000 8.638441 3.820031 4.916103 4.561825 4.303202 6.295979 2.150184 7.181912 1.105691 7.522198 6.787629 6.420371 2.602879 2.570706 8.172497 6.904405 0.000000 7.930413 3.009271 4.442968 3.970308 2.874333 5.707767 2.183067 6.846714 1.103159 7.164629 5.932460 5.877377 3.132941 2.560377 7.782249 6.844053 1.787612 0.000000 8.518463 3.052435 4.613954 3.280020 3.612470 5.745636 2.189867 6.871363 1.103255 7.516675 6.200031 5.606403 2.562494 3.133483 7.722957 6.672489 1.786962 1.794548 0.000000 2.430393 4.383231 2.603614 5.414927 4.922817 2.785026 4.807656 2.195465 6.234943 1.099188 3.036950 3.824611 4.897783 4.171288 3.098992 2.589589 6.729519 6.405020 6.915448 0.000000 2.424214 5.786793 3.916581 6.489305 6.483137 3.528569 6.303316 2.195781 7.795911 1.099700 3.842806 4.363830 6.168200 5.783255 2.554360 2.478710 8.277575 8.076290 8.375191 1.813630 0.000000 1.8868670 0.3631710 0.3593239 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= 134 134 134 134 134 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 19547 LenC2= 3696 LenP2D= 11804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.55D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 132 132 132 132 132 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1279.50859769128 -1279.54317609248 -0.034578401207 -1279.87178271665 -0.328606624169 -1279.85173990197 0.020042814686 -1279.98263086906 -0.130890967099 -1279.99626789079 -0.013637021729 -1279.99757337975 -0.001305488956 -1279.99783740556 -0.000264025814 -1279.99786012667 -0.000022721107 -1279.99786105060 -0.000000923927 -1279.99774573131 0.000115319291 -1279.99774591372 -0.000000182416 -1279.99774590997 0.000000003753 -1279.99774591608 -0.000000006107 -1279.99774591696 -0.000000000886 -1279.99774591708 -0.000000000122 -1279.99774591708 0.000000000004 -1279.99774591711 -0.000000000026 -1279.99774592 18 1.277374145574e+03 -4.581998518792e+03 1.246869914389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.83314748e-01 -4.56636134e-01 1.88112993e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.019681704 -0.003581438 -0.029889508 -0.033436372 -0.043638984 0.113351882 -0.033532648 -0.019257781 0.041891555 0.053334690 0.188739377 -0.016151714 0.002501022 -0.114374717 -0.162774257 -0.007502719 0.011032055 -0.008157454 0.027943920 -0.033579707 0.062748979 0.000576522 0.009353856 0.006784864 0.013824148 -0.004379609 -0.005778775 0.011515695 -0.007418849 0.027447457 -0.004210258 0.004014776 -0.000325829 -0.002621219 0.000214834 -0.001394531 -0.004467493 0.004248566 -0.011364674 -0.002527022 0.005884330 -0.010968364 -0.000180320 -0.003957942 -0.000807915 0.000729571 -0.000497320 -0.004415830 -0.001348287 -0.000690828 0.003708722 -0.001554026 -0.000447249 -0.001720433 0.000424083 0.003270162 -0.001321423 -0.001631363 0.003980506 0.000881676 0.001843779 0.001085960 -0.001744425 0.188739377 0.041135501 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1280.08182501310 -1280.08184984544 -0.000024832342 -1280.08184004731 0.000009798125 -1280.08184999520 -0.000009947882 -1280.08185046291 -0.000000467712 -1280.08185050651 -0.000000043603 -1280.08185051169 -0.000000005177 -1280.08185051187 -0.000000000185 -1280.08185051190 -0.000000000032 -1280.08185051 9 1.275745919576e+03 -4.504303824057e+03 1.209571110925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 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 -100.685082 -88.309744 -18.807065 -18.785135 -18.784613 -9.976208 -9.960664 -9.960122 -9.927391 -9.927126 -9.163781 -7.900949 -6.989408 -6.976078 -6.975735 -5.920741 -5.919690 -5.917682 -0.998320 -0.922713 -0.897381 -0.775408 -0.756284 -0.707369 -0.654602 -0.612868 -0.573526 -0.538034 -0.486654 -0.459357 -0.449158 -0.442537 -0.426143 -0.407816 -0.391270 -0.389280 -0.372232 -0.366651 -0.351930 -0.344344 -0.340567 -0.322890 -0.271580 -0.264841 -0.259300 -0.257979 -0.253308 -0.250654 -0.241707 -0.123603 -0.067601 -0.028606 -0.016536 0.012333 0.055219 0.083500 0.085449 0.098808 0.103840 0.118101 0.131805 0.134585 0.145012 0.164395 0.166589 0.168957 0.173287 0.182453 0.204199 0.240294 0.242573 0.250385 0.253458 0.265578 0.270320 0.275882 0.286684 0.310935 0.320151 0.360718 0.369826 0.390999 0.408412 0.423253 0.494381 0.534745 0.579073 0.590938 0.619215 0.641067 0.653574 0.687129 0.705848 0.724778 0.736391 0.741734 0.758111 0.789355 0.815967 0.836718 0.859543 0.890732 0.899324 0.925326 0.964653 0.992418 1.009822 1.046662 1.061962 1.064257 1.096365 1.107620 1.111482 1.126961 1.184270 1.214047 1.290625 1.357544 1.429349 1.643902 5.047636 5.061465 5.162346 5.906250 5.912532 5.929960 7.220762 8.648641 22.446615 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2.792288 2.866560 2.867565 3.156070 3.021171 3.095705 3.079207 2.942526 2.868836 2.894577 2.676325 2.705005 2.753186 2.787199 2.735812 2.669146 2.774832 2.643367 3.038861 4.689797 4.769804 4.997987 13.860670 13.866293 13.794954 16.521183 16.542093 16.547116 29.681712 34.750664 57.409690 57.408570 57.395994 57.381599 57.377309 105.857259 105.856464 105.849229 495.201427 561.691550 1.275745919576D+03 PT1399.600S 2018-01-29T23:48:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O O C C C C C H H H H H H H H H H H -0.020392 1.230987 -0.483602 -0.553598 -0.546200 -0.227320 -0.566093 -0.358037 -0.659378 -0.625665 0.239943 0.243887 0.279757 0.280941 0.238500 0.227903 0.240233 0.260420 0.249887 0.276254 0.271573 0.00000 -9.97621 -9.96066 -9.96012 -9.92739 -9.92713 -9.16378 -7.90095 -6.98941 -6.97608 -6.97573 -5.92074 -5.91969 -5.91768 -0.99832 -0.92271 -0.89738 -0.77541 -0.75628 -0.70737 -0.65460 -0.61287 -0.57353 -0.53803 -0.48665 -0.45936 -0.44916 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2 S 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74383 1.22405 0.97385 1.01264 1.07975 0.93075 1.79853 1.80204 1.78690 0.22821 0.22794 0.22899 0.86335 0.90792 0.71700 0.90747 0.98344 0.66066 0.74111 1.22727 0.97845 1.00506 1.17320 0.52567 1.79592 1.79640 1.79691 0.21059 0.20836 0.20894 0.66705 0.70050 0.69992 0.53597 0.29728 0.38241 1.13268 0.85910 0.96088 0.96690 0.92915 1.19047 1.19143 0.29532 0.43714 0.46933 1.13289 0.85888 0.98173 1.01994 1.15789 0.84074 1.25514 0.48067 0.29253 0.50834 1.13289 0.85887 0.98346 1.01921 1.17033 1.12507 0.95691 0.47882 0.43989 0.34606 1.17443 0.81422 0.74763 0.62072 0.78811 0.86562 0.92776 0.03116 0.12571 0.14314 1.17443 0.81410 0.73772 0.73457 0.89007 0.91554 0.80810 0.09889 0.20247 0.13790 1.17429 0.81425 0.72909 0.60043 0.88357 0.87748 0.90714 0.08914 0.10265 0.18247 1.17419 0.81443 0.72354 0.69018 0.84092 0.94376 0.94137 0.08940 0.20546 0.20756 1.17447 0.81414 0.73545 0.76590 0.91165 0.92550 0.74227 0.21626 0.15974 0.12027 0.51026 0.25171 0.51052 0.24187 0.50487 0.21576 0.50419 0.21276 0.50684 0.25441 0.50689 0.26974 0.50387 0.25758 0.50418 0.23531 0.50605 0.24452 0.50845 0.20763 0.51197 0.22042 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O O C C C C C H H H H H H H H H H H -0.077305 1.048988 -0.432400 -0.528756 -0.511507 -0.238497 -0.513792 -0.360495 -0.630812 -0.565642 0.238029 0.247607 0.279375 0.283050 0.238753 0.223377 0.238545 0.260512 0.249430 0.283928 0.267613 0.00000 4.45671465e-01 -3.09282672e-01 2.11965481e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1328 -0.7861 5.3876 5.5613 -72.4045 -78.4861 -77.7817 -11.4411 1.8090 -3.2235 3.8196 -2.2620 -1.5576 -11.4411 1.8090 -3.2235 121.1477 0.2543 41.5443 10.7722 1.8707 52.0353 9.5630 5.8549 15.5501 0.6225 -3246.6481 -444.9694 -419.4547 -137.3964 -126.5952 -75.1728 -3.0781 -48.9133 -6.7958 -618.3646 -586.9873 -140.8351 -23.7386 -18.6836 -10.8304 0 -1280.0818505 9.334E-9 1.266E-5 2.839752,-1.6817176,-1.1580344,-8.5061425,1.3449622,-2.3966244 C01 [X(C5H11Cl1O3S1)] 0.4456715 -0.3092827 2.1196548 @ -0.000013474 -0.000012367 -0.000022153 0.000017560 0.000039698 0.000029009 0.000003608 -0.000017924 -0.000002159 -0.000006372 -0.000032805 0.000000325 -0.000009751 -0.000005297 -0.000027933 -0.000006792 -0.000008493 -0.000009290 -0.000004334 0.000013354 -0.000009930 -0.000006849 -0.000007638 -0.000000941 -0.000002500 0.000010691 0.000001223 0.000027215 0.000019029 0.000042804 -0.000003948 -0.000006345 0.000006712 -0.000005641 0.000004266 0.000001522 0.000003661 0.000007451 -0.000003802 0.000005127 0.000002973 0.000004053 -0.000003583 -0.000005708 0.000001600 0.000001503 0.000000742 0.000001786 0.000003639 0.000000961 -0.000005850 0.000002934 0.000003121 -0.000005205 -0.000001730 0.000003795 -0.000004061 -0.000000371 -0.000004331 0.000000154 0.000000097 -0.000005171 0.000002137 175.56969999999995 AuxInfo=1/0/N:9,7,8,10,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21ClSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s6;s7;s1s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000246383 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H11ClO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.56969999999995 0 1 AuxInfo=1/0/N:9,7,8,10,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21ClSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s6;s7;s1s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7920.inp" -scrdir="/scratch/" chk=000246383-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 000246383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000091 0.000031 0.081528 0.037574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.178153e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 738.9049453545 138 308 138 49 49 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 21 21 21 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 0 175.56969999999995 AuxInfo=1/0/N:9,7,8,10,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21ClSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s6;s7;s1s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.590453 0.000000 4.028284 1.874795 0.000000 6.405683 1.623186 2.833759 0.000000 5.716522 1.617646 2.886335 2.799323 0.000000 3.346341 2.814972 1.487488 3.181176 3.629841 0.000000 6.631803 1.933550 2.779367 2.943542 2.913574 4.153591 0.000000 2.825574 4.125103 2.405537 4.494783 5.020754 1.534133 5.053500 0.000000 7.951817 2.832142 4.172319 3.579595 3.284867 5.472318 1.524729 6.510942 0.000000 1.897316 4.803444 2.963276 5.572908 5.416328 2.569868 5.491984 1.529353 6.952062 0.000000 2.894430 3.150318 2.132718 3.652155 3.457919 1.105313 4.706817 2.189189 5.896360 2.806933 0.000000 4.291440 2.876793 2.130209 2.634994 3.877341 1.106684 4.335008 2.185327 5.546683 3.521761 1.814289 0.000000 6.840745 2.425807 2.908111 2.950386 3.763332 4.161134 1.100333 4.869693 2.227702 5.471295 4.928100 4.196911 0.000000 6.129451 2.424556 2.678877 3.754598 3.103779 4.162061 1.100877 4.879047 2.218902 5.009785 4.640390 4.609109 1.815376 0.000000 2.951965 4.928893 3.369926 5.050194 5.766430 2.158343 6.031793 1.106407 7.453214 2.171289 2.562579 2.469825 5.810686 5.936336 0.000000 3.797874 4.258807 2.595356 4.504605 5.423974 2.162320 4.848690 1.108649 6.343377 2.149364 3.091416 2.519313 4.441227 4.734032 1.784258 0.000000 8.638441 3.820031 4.916104 4.561826 4.303202 6.295979 2.150184 7.181912 1.105691 7.522199 6.787629 6.420370 2.602878 2.570706 8.172497 6.904405 0.000000 7.930413 3.009272 4.442968 3.970309 2.874334 5.707767 2.183068 6.846715 1.103159 7.164630 5.932461 5.877377 3.132941 2.560377 7.782249 6.844053 1.787613 0.000000 8.518463 3.052436 4.613953 3.280020 3.612470 5.745636 2.189867 6.871363 1.103255 7.516675 6.200031 5.606403 2.562494 3.133482 7.722957 6.672489 1.786962 1.794548 0.000000 2.430393 4.383231 2.603614 5.414927 4.922817 2.785026 4.807657 2.195465 6.234943 1.099188 3.036951 3.824611 4.897784 4.171289 3.098992 2.589589 6.729520 6.405020 6.915448 0.000000 2.424214 5.786793 3.916581 6.489305 6.483136 3.528569 6.303315 2.195781 7.795910 1.099699 3.842806 4.363830 6.168200 5.783256 2.554361 2.478710 8.277575 8.076290 8.375191 1.813630 0.000000 C5H11ClO3S 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 0 175.56969999999995 AuxInfo=1/0/N:9,7,8,10,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21ClSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s6;s7;s1s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8868666 0.3631710 0.3593240 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= 4095 NPrTT= 19547 LenC2= 3696 LenP2D= 11804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.55D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 132 133 133 133 133 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1279.54360318696 -1279.29878529777 0.244817889191 -1279.36991402502 -0.071128727247 -1279.28724810737 0.082665917650 -1280.00975915656 -0.722511049193 -1279.85759438538 0.152164771174 -1280.07052494874 -0.212930563350 -1280.08051940253 -0.009994453791 -1280.08161726537 -0.001097862843 -1280.08167596227 -0.000058696898 -1280.08167988425 -0.000003921984 -1280.08186224429 -0.000182360035 -1280.08186087635 0.000001367935 -1280.08186246621 -0.000001589859 -1280.08186242998 0.000000036231 -1280.08186249029 -0.000000060305 -1280.08186251284 -0.000000022552 -1280.08186251349 -0.000000000648 -1280.08186251354 -0.000000000051 -1280.08186251355 -0.000000000014 -1280.08186251 20 1.275745897785e+03 -4.504303769256e+03 1.209571063602e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347523. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.61D-15 1.52D-09 XBig12= 1.94D+02 8.06D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.61D-15 1.52D-09 XBig12= 2.07D+02 3.21D+00. 63 vectors produced by pass 2 Test12= 6.61D-15 1.52D-09 XBig12= 4.00D-01 1.41D-01. 63 vectors produced by pass 3 Test12= 6.61D-15 1.52D-09 XBig12= 1.56D-04 1.65D-03. 37 vectors produced by pass 4 Test12= 6.61D-15 1.52D-09 XBig12= 1.69D-08 1.19D-05. 4 vectors produced by pass 5 Test12= 6.61D-15 1.52D-09 XBig12= 8.52D-13 1.18D-07. 1 vectors produced by pass 6 Test12= 6.61D-15 1.52D-09 XBig12= 1.94D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 294 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.743 -5.563 88.125 4.826 3.363 91.756 196.218 8.088 202.742 -5.360 23.902 200.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT565.200S 2018-01-29T23:51:32.000+01:00 -100.68509 -88.30975 -18.80706 -18.78513 -18.78461 -9.97621 -9.96066 -9.96012 -9.92739 -9.92713 -9.16378 -7.90095 -6.98941 -6.97608 -6.97574 -5.92074 -5.91969 -5.91768 -0.99832 -0.92271 -0.89738 -0.77541 -0.75628 -0.70737 -0.65460 -0.61287 -0.57353 -0.53803 -0.48665 -0.45935 -0.44916 -0.44254 -0.42614 -0.40782 -0.39127 -0.38928 -0.37223 -0.36665 -0.35193 -0.34434 -0.34057 -0.32289 -0.27158 -0.26484 -0.25930 -0.25798 -0.25331 -0.25065 -0.24171 -0.12360 -0.06760 -0.02861 -0.01654 0.01233 0.05522 0.08350 0.08545 0.09881 0.10384 0.11810 0.13181 0.13458 0.14501 0.16440 0.16658 0.16896 0.17329 0.18246 0.20420 0.24030 0.24257 0.25039 0.25346 0.26558 0.27032 0.27589 0.28668 0.31097 0.32015 0.36072 0.36977 0.39100 0.40841 0.42326 0.49439 0.53475 0.57906 0.59093 0.61920 0.64106 0.65356 0.68711 0.70583 0.72478 0.73638 0.74174 0.75810 0.78933 0.81596 0.83673 0.85953 0.89074 0.89933 0.92532 0.96464 0.99242 1.00982 1.04667 1.06196 1.06426 1.09637 1.10762 1.11148 1.12696 1.18427 1.21404 1.29062 1.35755 1.42933 1.64390 5.04765 5.06144 5.16235 5.90624 5.91251 5.92992 7.22076 8.64864 22.44661 22.47007 22.54807 22.58774 22.61856 41.38854 41.39861 41.46782 191.44020 217.51904 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 Cl S O O O C C C C C H H H H H H H H H H H -0.077327 1.048892 -0.432370 -0.528707 -0.511500 -0.238569 -0.513734 -0.360461 -0.630782 -0.565621 0.238027 0.247649 0.279361 0.283028 0.238747 0.223379 0.238535 0.260496 0.249418 0.283919 0.267622 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl S O O O C C C C C -0.077327 1.048892 -0.432370 -0.528707 -0.511500 0.247107 0.048655 0.101664 0.117667 -0.014080 0.00000 5.38153055e-01 -1.10178619e-01 2.11790367e+00 1.26742961e+02 -5.56254106e+00 8.81246441e+01 4.82606654e+00 3.36300507e+00 9.17561596e+01 0.0010 0.0019 0.0030 0.1580 5.1301 7.3322 19.2084 22.9479 42.0337 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 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 18.3888 22.5776 42.0060 59.7420 83.9866 146.2889 171.2334 177.9813 197.8251 234.9966 276.2529 285.5793 321.1846 348.8093 406.8378 463.8099 550.3283 566.2487 611.7219 782.4207 791.2448 836.6118 878.5229 893.1096 939.4599 976.7623 996.1338 1042.5362 1066.9097 1072.5153 1105.0853 1148.8659 1183.1199 1232.6765 1261.8372 1262.7314 1298.9314 1356.6482 1362.4172 1399.9576 1419.3891 1429.0144 1448.9063 1461.4093 1479.5099 1480.7616 2990.1763 2996.0826 2996.5476 3053.1937 3061.9590 3066.3867 3071.6799 3090.1936 3107.2128 3150.2733 3155.5783 6.6354 5.3951 2.6541 6.5934 3.9260 3.2768 1.9096 3.0166 3.7383 2.3992 3.8949 3.5730 3.8406 4.8700 3.0838 3.8266 7.1319 5.1058 5.1364 1.1771 1.7411 10.5147 2.6471 2.6819 4.4124 1.6552 1.8965 1.5340 1.5536 2.3776 2.2955 1.2340 1.1147 1.2387 1.2266 1.2033 1.1770 1.2638 1.5144 1.1747 1.1107 1.0854 1.0964 1.0355 1.0760 1.0529 1.0599 1.0385 1.0557 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