Gaussian 09 GINC-KIMIK2031 CBGUSER 000241276 EM64L-G09RevD.01 19-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 210.1219999999999 0 1 AuxInfo=1/0/N:11,15,13,16,7,9,12,6,10,14,8,5,3,4,2,1/E:(13,14)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,13.1,14.1/rA:29OOO1O1NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s1s2;s2s7;s8;s6;s10;s10;s5s12;s13;s14s15;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21379.inp" -scrdir="/scratch/" chk=000241276.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 000241276 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 6 8 8 9 5 5 14 7 11 17 9 18 19 10 20 21 22 12 13 23 24 25 14 26 15 27 16 16 28 29 1.4599 1.4333 1.4365 1.4448 1.2207 1.2209 1.4783 1.5354 1.5193 1.1128 1.5282 1.1039 1.1101 1.5095 1.1086 1.1059 1.1035 1.3975 1.4044 1.099 1.0947 1.0987 1.4032 1.0956 1.3988 1.0957 1.4042 1.3953 1.0905 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 8 3 3 4 1 1 1 7 7 11 6 6 6 9 9 18 1 1 1 2 2 10 2 2 2 7 7 21 8 8 12 6 6 6 23 23 24 10 10 14 10 10 15 5 5 12 13 13 16 14 14 15 1 2 5 5 5 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 9 4 14 14 7 11 17 11 17 17 9 18 19 18 19 19 2 10 20 10 20 20 7 21 22 21 22 22 12 13 13 23 24 25 24 25 25 14 26 26 15 27 27 12 16 16 16 28 28 15 29 29 114.2093 113.7568 124.6649 117.6693 117.6657 108.8121 103.4344 107.2798 113.5713 111.3548 111.8548 109.7377 110.9843 109.4173 111.2067 109.2368 106.175 109.5908 106.4326 109.7894 105.4637 109.9492 115.4095 110.1188 101.876 108.8814 112.7047 112.7337 109.9398 119.756 119.8974 120.3433 110.8217 111.7698 111.4138 108.2073 106.2627 108.1428 118.726 121.5455 119.728 120.2118 118.8443 120.9429 119.1913 119.3646 121.4441 120.2056 119.9348 119.8594 119.0678 119.7853 121.1469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 8 8 8 6 6 6 9 9 9 8 8 8 3 3 4 4 1 1 1 11 11 11 17 17 17 1 1 1 7 7 7 17 17 17 6 6 6 18 18 18 19 19 19 1 1 2 2 20 20 8 8 13 13 8 8 12 12 10 10 26 26 10 10 27 27 5 5 12 12 13 13 28 28 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 8 8 8 8 8 8 9 9 9 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 11 17 2 10 20 1 10 20 7 21 22 12 16 12 16 9 18 19 9 18 19 9 18 19 23 24 25 23 24 25 23 24 25 2 21 22 2 21 22 2 21 22 12 13 12 13 12 13 14 26 14 26 15 27 15 27 5 16 5 16 16 28 16 28 15 29 15 29 14 29 14 29 56.882 177.9273 -63.7052 -58.5658 -172.1458 62.2941 58.012 172.217 -62.7511 -56.6362 -176.4439 67.4372 -178.9416 1.016 1.1866 -178.8558 -52.5984 -175.9123 67.2443 -167.2068 69.4792 -47.3641 65.4442 -57.8697 -174.713 59.7185 -179.4953 -58.3787 177.4892 -61.7246 59.392 -55.4225 65.3637 -173.5197 53.0657 166.0731 -68.748 176.2488 -70.7438 54.4351 -66.8871 46.1202 171.2991 -145.7313 34.9327 97.8901 -81.4458 -23.6658 156.9983 -179.7218 0.0053 -0.3888 179.3383 179.7807 -0.5606 0.4487 -179.8926 -179.852 0.1913 0.4159 -179.5408 -0.3019 179.8777 -179.9533 0.2263 179.9949 -0.0544 -0.0485 179.9022 0.1024 -179.8477 179.9229 -0.0272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6720 LenP2D= 22433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.56D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00387 0.00588 0.00648 0.01137 0.01607 0.01685 0.01984 0.02047 0.02079 0.02093 0.02107 0.02132 0.02254 0.02525 0.03541 0.03624 0.04297 0.05068 0.05236 0.05662 0.05744 0.06117 0.06256 0.06701 0.07936 0.08092 0.09032 0.10235 0.10546 0.11501 0.12230 0.14469 0.14957 0.15439 0.15764 0.15957 0.15990 0.15999 0.16053 0.16159 0.18630 0.20307 0.21946 0.22133 0.22465 0.23497 0.24256 0.24814 0.25038 0.25423 0.27888 0.28952 0.29967 0.30709 0.32308 0.32595 0.32680 0.33071 0.33240 0.33284 0.33716 0.33853 0.33920 0.34098 0.34209 0.34313 0.34389 0.34751 0.35090 0.35662 0.38328 0.40585 0.42294 0.43297 0.45096 0.45214 0.46088 0.47141 0.75508 0.94996 RFO step: Lambda=-8.11810984D-08. 1 2 3 0.00251905 0.00000228 0.00000000 0.00000124 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.82239 2.75803 2.76182 2.79740 2.44191 2.43954 2.80708 2.91974 2.88475 2.10824 2.91182 2.09274 2.08855 2.86489 2.11816 2.08023 2.10378 2.66637 2.67607 2.08532 2.08813 2.08614 2.66419 2.06396 2.67197 2.06638 2.66850 2.66294 2.06862 2.06540 1.93317 1.91643 2.16188 2.05866 2.06264 1.90080 1.85677 1.87641 1.99309 1.90381 1.92891 1.92097 1.91889 1.90171 1.91889 1.91193 1.89108 1.96128 1.89939 1.88425 1.89179 1.87954 1.94843 1.92450 1.83681 1.90427 1.96135 1.92927 1.90488 2.08752 2.10223 2.09310 1.93025 1.92718 1.92507 1.89426 1.89032 1.89583 2.06981 2.11245 2.10074 2.10060 2.07264 2.10979 2.07245 2.07232 2.13841 2.10299 2.09158 2.08861 2.06145 2.08735 2.13438 0.99441 -3.13287 -1.06613 -1.06644 3.12139 1.00370 1.05966 -3.12378 -1.01325 -1.00133 -3.12041 1.12066 -3.13062 0.01101 0.01380 -3.12775 -0.95349 -3.06979 1.14331 -3.02586 1.14102 -0.92907 1.08970 -1.02660 -3.09669 1.02192 3.11886 -1.06876 3.11910 -1.06714 1.02843 -1.00995 1.08700 -3.10062 0.96985 3.01310 -1.13723 3.08615 -1.15378 0.97907 -1.12075 0.92250 3.05535 2.72383 -0.44558 0.58595 -2.58346 -1.48137 1.63240 3.10989 -0.05248 -0.00403 3.11678 -3.11136 0.04879 0.00232 -3.12071 -3.13979 0.00176 0.02244 -3.11919 0.00180 -3.13686 3.12443 -0.01423 -3.13938 -0.00074 0.00226 3.14090 -0.00401 3.14061 3.13465 -0.00391 -0.00002 0.00001 -0.00005 0.00003 -0.00004 -0.00003 0.00006 0.00002 0.00002 0.00001 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0.00001 0.00004 0.00001 0.00006 0.00000 0.00004 -0.00002 -0.00005 -0.00005 -0.00006 -0.00002 -0.00002 -0.00003 -0.00006 -0.00005 -0.00006 -0.00023 -0.00026 -0.00024 -0.00026 -0.00029 -0.00027 -0.00022 -0.00025 -0.00024 0.00008 0.00012 0.00008 0.00007 0.00011 0.00007 0.00010 0.00013 0.00010 -0.00169 -0.00202 -0.00186 -0.00220 -0.00170 -0.00203 -0.00032 -0.00046 0.00000 -0.00013 0.00033 0.00033 0.00000 0.00000 -0.00006 0.00000 0.00008 0.00014 -0.00001 -0.00001 -0.00001 -0.00002 0.00005 0.00006 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00008 0.00020 -0.00030 0.00007 -0.00003 -0.00002 -0.00006 0.00014 0.00008 0.00003 0.00001 -0.00004 0.00003 0.00008 0.00009 -0.00007 0.00005 0.00005 0.00001 -0.00001 -0.00002 0.00000 -0.00007 0.00000 0.00008 -0.00002 0.00002 -0.00004 0.00000 0.00000 0.00010 0.00004 0.00011 -0.00005 -0.00005 0.00008 0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00013 -0.00001 0.00018 -0.00023 -0.00007 -0.00015 -0.00008 0.00006 0.00008 0.00023 -0.00014 -0.00017 0.00007 -0.00003 0.00016 -0.00008 0.00004 -0.00010 0.00006 0.00004 0.00010 -0.00001 -0.00013 -0.00001 0.00000 0.00005 -0.00002 0.00001 0.00001 -0.00005 0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00006 -0.00030 -0.00032 -0.00033 0.00006 0.00011 0.00030 0.00033 0.00019 0.00020 -0.00046 -0.00060 -0.00068 0.00044 0.00057 0.00038 0.00051 0.00022 -0.00009 -0.00007 0.00019 -0.00012 -0.00010 0.00023 -0.00008 -0.00006 0.00052 0.00057 0.00054 0.00059 0.00064 0.00061 0.00055 0.00060 0.00057 0.00005 0.00013 0.00024 0.00033 0.00041 0.00052 0.00021 0.00029 0.00040 -0.00131 -0.00141 -0.00113 -0.00123 -0.00138 -0.00148 -0.00016 -0.00012 -0.00006 -0.00003 0.00011 0.00040 0.00001 0.00030 0.00019 0.00006 0.00016 0.00002 0.00006 0.00013 -0.00024 -0.00016 -0.00013 -0.00017 0.00000 -0.00004 -0.00006 -0.00002 -0.00014 -0.00010 -0.00006 0.00006 -0.00027 0.00002 -0.00008 -0.00008 0.00015 0.00010 0.00007 0.00003 0.00002 -0.00003 0.00004 0.00017 0.00011 -0.00006 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-0.00006 -0.00016 0.00044 0.00073 0.00000 0.00030 0.00014 0.00007 0.00024 0.00017 0.00005 0.00012 -0.00025 -0.00018 -0.00009 -0.00012 -0.00002 -0.00005 -0.00004 -0.00001 -0.00011 -0.00008 2.82233 2.75810 2.76155 2.79742 2.44183 2.43946 2.80723 2.91984 2.88481 2.10828 2.91184 2.09271 2.08859 2.86506 2.11826 2.08017 2.10383 2.66644 2.67607 2.08532 2.08811 2.08615 2.66411 2.06394 2.67205 2.06635 2.66851 2.66290 2.06863 2.06539 1.93327 1.91643 2.16190 2.05865 2.06263 1.90087 1.85677 1.87638 1.99302 1.90383 1.92893 1.92095 1.91902 1.90170 1.91908 1.91170 1.89102 1.96121 1.89941 1.88424 1.89190 1.87961 1.94831 1.92433 1.83694 1.90424 1.96147 1.92919 1.90492 2.08742 2.10229 2.09313 1.93032 1.92715 1.92496 1.89425 1.89034 1.89589 2.06977 2.11238 2.10085 2.10056 2.07269 2.10977 2.07244 2.07228 2.13846 2.10299 2.09158 2.08860 2.06145 2.08740 2.13433 0.99408 -3.13324 -1.06649 -1.06632 3.12141 1.00386 1.05995 -3.12344 -1.01296 -1.00178 -3.12098 1.11999 -3.13012 0.01158 0.01422 -3.12726 -0.95331 -3.06992 1.14318 -3.02569 1.14088 -0.92920 1.08987 -1.02674 -3.09682 1.02221 3.11918 -1.06846 3.11944 -1.06678 1.02877 -1.00962 1.08734 -3.10029 0.96998 3.01335 -1.13691 3.08655 -1.15327 0.97966 -1.12045 0.92291 3.05584 2.72082 -0.44902 0.58296 -2.58688 -1.48446 1.62889 3.10941 -0.05307 -0.00409 3.11662 -3.11093 0.04952 0.00233 -3.12041 -3.13965 0.00183 0.02268 -3.11903 0.00184 -3.13674 3.12418 -0.01441 -3.13947 -0.00085 0.00224 3.14086 -0.00405 3.14060 3.13454 -0.00399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000017 0.007098 0.002519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.420248e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 6 8 8 9 5 5 14 7 11 17 9 18 19 10 20 21 22 12 13 23 24 25 14 26 15 27 16 16 28 29 1.4935 1.4595 1.4615 1.4803 1.2922 1.2909 1.4854 1.5451 1.5265 1.1156 1.5409 1.1074 1.1052 1.516 1.1209 1.1008 1.1133 1.411 1.4161 1.1035 1.105 1.1039 1.4098 1.0922 1.4139 1.0935 1.4121 1.4092 1.0947 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 8 3 3 4 1 1 1 7 7 11 6 6 6 9 9 18 1 1 1 2 2 10 2 2 2 7 7 21 8 8 12 6 6 6 23 23 24 10 10 14 10 10 15 5 5 12 13 13 16 14 14 15 1 2 5 5 5 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 9 4 14 14 7 11 17 11 17 17 9 18 19 18 19 19 2 10 20 10 20 20 7 21 22 21 22 22 12 13 13 23 24 25 24 25 25 14 26 26 15 27 27 12 16 16 16 28 28 15 29 29 110.7626 109.8031 123.8667 117.9524 118.1807 108.908 106.3853 107.5106 114.1955 109.0803 110.5184 110.0637 109.9445 108.9602 109.9445 109.5454 108.3509 112.3733 108.8271 107.9597 108.3918 107.6895 111.6368 110.2659 105.2416 109.1065 112.3769 110.5391 109.1416 119.606 120.449 119.9258 110.595 110.4192 110.2983 108.5329 108.3074 108.6232 118.5913 121.0346 120.3634 120.3557 118.7533 120.8822 118.7428 118.7352 122.522 120.4923 119.8389 119.6686 118.1122 119.5964 122.2912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 8 6 6 6 9 9 9 8 8 8 3 3 4 4 1 1 1 11 11 11 17 17 17 1 1 1 7 7 7 17 17 17 6 6 6 18 18 18 19 19 19 1 1 2 2 20 20 8 8 13 13 8 8 12 12 10 10 26 26 10 10 27 27 5 5 12 12 13 13 28 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 8 8 8 8 8 8 9 9 9 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 11 17 2 10 20 1 10 20 7 21 22 12 16 12 16 9 18 19 9 18 19 9 18 19 23 24 25 23 24 25 23 24 25 2 21 22 2 21 22 2 21 22 12 13 12 13 12 13 14 26 14 26 15 27 15 27 5 16 5 16 16 28 16 28 15 29 15 29 14 29 14 56.9755 -179.5005 -61.0846 -61.1026 178.8425 57.5078 60.7139 -178.9792 -58.0552 -57.3722 -178.7864 64.2092 -179.3715 0.6311 0.7906 -179.2068 -54.6307 -175.8859 65.5068 -173.3691 65.3757 -53.2316 62.4351 -58.8201 -177.4274 58.5514 178.6977 -61.2352 178.7113 -61.1424 58.9248 -57.866 62.2802 -177.6526 55.5684 172.638 -65.1586 176.8236 -66.1068 56.0966 -64.2145 52.8551 175.0585 156.0639 -25.5301 33.5727 -148.0213 -84.8765 93.5295 178.1836 -3.0071 -0.2309 178.5784 -178.2678 2.7957 0.1331 -178.8034 -179.8965 0.1009 1.286 -178.7167 0.103 -179.7289 179.0165 -0.8153 -179.8735 -0.0421 0.1292 179.9606 -0.2297 179.9437 179.6024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:11,15,13,16,7,9,12,6,10,14,8,5,3,4,2,1/E:(13,14)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,13.1,14.1/rA:29OOO1O1NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s1s2;s2s7;s8;s6;s10;s10;s5s12;s13;s14s15;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344910 0.000000 6.994660 6.633395 0.000000 6.237841 5.678996 2.162424 0.000000 6.015807 5.597099 1.220666 1.220940 0.000000 1.459903 2.836051 8.369256 7.433670 7.337724 0.000000 2.436069 2.437570 8.829922 7.882559 7.797898 1.535407 0.000000 1.433291 1.436508 6.068973 5.093756 5.000192 2.429353 2.865445 0.000000 2.815288 1.444792 8.033724 6.925486 6.959923 2.505537 1.528203 2.413130 0.000000 2.357313 2.344865 4.722007 4.129221 3.761325 3.706083 4.164932 1.509483 3.679505 0.000000 2.338843 4.167946 9.240767 8.526836 8.302321 1.519289 2.555658 3.676477 3.871092 4.667858 0.000000 3.594856 3.246194 3.573203 2.733481 2.485526 4.872660 5.329236 2.515045 4.587590 1.397497 5.920325 0.000000 2.732353 3.101392 4.945283 4.947192 4.259751 4.122751 4.552159 2.522697 4.374502 1.404350 4.713389 2.430659 0.000000 4.701263 4.435736 2.313321 2.313504 1.478336 6.077231 6.540225 3.796672 5.843792 2.409739 6.971004 1.403178 2.781416 0.000000 4.092287 4.339480 4.131366 4.725457 3.764276 5.503351 5.933163 3.810612 5.684251 2.430224 5.991786 2.814249 1.398842 2.413055 0.000000 4.915643 4.894308 2.737568 3.575910 2.488642 6.354725 6.808950 4.316965 6.319865 2.807531 7.015839 2.448799 2.422339 1.404249 1.395343 0.000000 2.082002 3.259375 8.539878 7.367886 7.440551 1.112789 2.200026 2.695009 2.817721 4.079324 2.192087 5.024401 4.770039 6.318190 6.123073 6.798217 0.000000 3.403019 3.400591 9.874235 8.825076 8.814351 2.188606 1.103891 3.863781 2.185051 5.231160 2.904826 6.344983 5.651952 7.595549 7.034236 7.906312 2.541021 0.000000 2.743744 2.745730 8.949094 8.247081 8.009543 2.173231 1.110055 3.304889 2.164591 4.323102 2.714836 5.600786 4.376786 6.664725 5.687702 6.715860 3.108929 1.770172 0.000000 2.087880 2.092666 6.241752 4.925019 5.084227 2.713770 3.282810 1.108602 2.705057 2.223423 4.058672 2.724876 3.455344 4.110959 4.630846 4.901737 2.503229 4.093902 3.993612 0.000000 3.757539 1.991977 8.429908 7.401260 7.408490 3.479931 2.205208 3.287456 1.105863 4.325749 4.707094 5.172990 4.889939 6.325911 6.103125 6.739636 3.879277 2.636358 2.458245 3.668723 0.000000 3.291107 2.082587 8.221893 6.853697 7.077187 2.859177 2.203784 2.726309 1.103547 4.093470 4.318467 4.768571 5.037660 6.114567 6.329244 6.797077 2.725901 2.533343 3.102837 2.550644 1.809177 0.000000 2.580519 4.755618 9.093512 8.418824 8.187880 2.168679 3.506362 3.951067 4.658889 4.773914 1.099031 5.927686 4.811721 6.905575 5.986435 6.944834 2.513881 3.897833 3.734698 4.216329 5.586889 4.992027 0.000000 3.326397 4.887097 10.289855 9.488015 9.322627 2.177249 2.847213 4.560512 4.292693 5.675829 1.094742 6.908530 5.769966 8.011164 7.063089 8.092133 2.588122 2.766947 3.052519 4.829935 5.046409 4.644686 1.777131 0.000000 2.577835 4.282377 9.197165 8.717177 8.348658 2.175804 2.825609 3.930709 4.143162 4.680643 1.098657 6.028127 4.412884 6.939027 5.609023 6.776140 3.108490 3.305064 2.533047 4.562748 4.818742 4.818169 1.758179 1.776104 0.000000 3.986713 3.422625 3.899675 2.419697 2.688976 5.071551 5.502685 2.745818 4.596455 2.180675 6.268349 1.095584 3.433189 2.166531 3.909626 3.434684 5.000974 6.422098 5.959075 2.525008 5.209106 4.524083 6.279647 7.177239 6.542074 0.000000 2.418185 3.129217 6.022816 6.017288 5.355298 3.639304 4.016092 2.707937 4.160544 2.158114 3.993048 3.413912 1.095705 3.876971 2.175667 3.420820 4.477978 5.085140 3.651976 3.753235 4.654110 4.969342 4.196872 5.021360 3.512590 4.328461 0.000000 4.737694 5.124557 4.799742 5.690065 4.642904 6.084591 6.482813 4.682175 6.393323 3.417710 6.357996 3.904780 2.160680 3.404383 1.090544 2.156729 6.814608 7.565018 6.075912 5.577240 6.745788 7.139364 6.349005 7.409681 5.810685 5.000166 2.506441 0.000000 5.978674 5.952907 2.427297 3.905249 2.694551 7.423741 7.875465 5.412225 7.384605 3.902764 8.019386 3.434733 3.422395 2.167938 2.174384 1.095378 7.877220 8.975966 7.732272 5.975608 7.755183 7.870165 7.907877 9.102824 7.726767 4.327490 4.337625 2.504875 0.000000 1.3017822 0.2471256 0.2284874 -10.00935 -9.96701 -9.96541 -9.95622 -9.93335 -9.93165 -9.93148 -9.92586 -9.92494 -9.91174 -9.89386 -1.16903 -1.00138 -0.99835 -0.93025 -0.82044 -0.76191 -0.73621 -0.70962 -0.67209 -0.64190 -0.63067 -0.58846 -0.56386 -0.54183 -0.52072 -0.49926 -0.49905 -0.47041 -0.46123 -0.45496 -0.44582 -0.44279 -0.42116 -0.41591 -0.41440 -0.40412 -0.38362 -0.35990 -0.35117 -0.34870 -0.33945 -0.33637 -0.32980 -0.31962 -0.29454 -0.27631 -0.27363 -0.25702 -0.25464 -0.25069 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13235 0.85934 0.94046 0.92323 0.98571 1.25130 1.19863 0.19079 0.41824 0.37265 1.13236 0.85934 0.94665 0.89057 1.05165 1.29511 1.08742 0.26532 0.43490 0.25658 1.13260 0.85894 0.98179 0.90699 1.04772 1.24269 1.05991 0.23850 0.35957 0.35734 1.13259 0.85894 0.98186 0.90520 1.37756 0.93149 1.04176 0.43336 0.17663 0.34661 1.15950 0.83052 0.90102 0.56265 1.01698 0.98406 0.98245 0.15100 0.09661 0.28517 1.17445 0.81406 0.74749 0.51904 0.71429 0.92478 0.90815 0.00299 0.12702 0.04662 1.17424 0.81425 0.72744 0.59526 0.89987 0.92088 0.86503 0.16900 0.17993 0.04923 1.17449 0.81393 0.76087 0.60336 0.85671 0.94506 0.71442 0.02709 0.22675 0.04137 1.17438 0.81416 0.74682 0.60271 0.72796 0.93395 0.93952 0.05381 0.16974 0.18043 1.17433 0.81387 0.75976 0.38971 0.91125 0.91302 0.78850 -0.22255 -0.25252 0.18451 1.17421 0.81427 0.72777 0.68769 0.91890 0.91154 0.90058 0.20247 0.20398 0.18578 1.17434 0.81394 0.75108 0.59494 0.91889 0.95393 0.76064 0.16372 0.23220 0.21979 1.17440 0.81394 0.75866 0.56045 0.95982 0.91473 0.73681 0.14250 0.07805 0.19786 1.17436 0.81392 0.76773 0.34932 0.82875 0.91111 0.85039 -0.06684 -0.18053 0.20409 1.17437 0.81410 0.75542 0.51752 0.91755 0.94099 0.76817 -0.08763 0.15072 0.23785 1.17437 0.81403 0.75564 0.56337 0.96621 0.90462 0.75199 0.13925 0.09703 0.20616 0.51671 0.28223 0.51055 0.27885 0.50809 0.26906 0.51814 0.26581 0.51467 0.24789 0.51713 0.28793 0.51034 0.25021 0.51265 0.27842 0.51023 0.26056 0.50667 0.20707 0.50966 0.22290 0.51625 0.24380 0.50705 0.20912 6.7233 1.0356 0.8041 6.8500 -99.3568 -88.0346 -95.6295 -11.6264 -4.3623 0.8744 -5.0165 6.3057 -1.2892 -11.6264 -4.3623 0.8744 149.1562 25.1669 3.4508 -0.0493 23.6915 9.6885 -8.1558 -0.9037 9.9199 4.8691 -5228.8922 -624.8420 -542.6932 -116.4463 -188.1383 -25.4891 -90.3861 -119.8242 -107.7657 -939.7067 -861.3444 -208.6472 -45.4547 -58.8187 11.9615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:11,15,13,16,7,9,12,6,10,14,8,5,3,4,2,1/E:(13,14)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,13.1,14.1/rA:29OOO1O1NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s1s2;s2s7;s8;s6;s10;s10;s5s12;s13;s14s15;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.426913 0.000000 7.187424 6.302867 0.000000 6.405398 4.861185 2.279375 0.000000 6.147349 5.067202 1.292204 1.290947 0.000000 1.493547 2.903616 8.519604 7.495686 7.407087 0.000000 2.472540 2.479072 8.671880 7.335798 7.478324 1.545059 0.000000 1.459489 1.461494 6.159797 5.133934 5.021404 2.430281 2.851812 0.000000 2.874958 1.480320 7.738812 6.151818 6.481861 2.528830 1.540871 2.406915 0.000000 2.420034 2.415053 4.807084 4.185116 3.780862 3.762693 4.248980 1.516035 3.738474 0.000000 2.418128 4.285585 9.574296 8.762968 8.546764 1.526542 2.578932 3.737074 3.914573 4.834420 0.000000 3.703440 2.782937 3.649740 2.774838 2.491642 4.923295 5.092396 2.530376 4.224094 1.410981 6.108091 0.000000 2.769551 3.680753 5.015667 5.017250 4.277600 4.239428 5.066234 2.545528 4.891130 1.416117 4.946213 2.447424 0.000000 4.815439 4.162374 2.382394 2.384175 1.485441 6.157468 6.425039 3.816641 5.620997 2.425370 7.213645 1.409829 2.792159 0.000000 4.166485 4.817643 4.179923 4.803261 3.776870 5.646314 6.417309 3.845579 6.145525 2.455287 6.284986 2.834588 1.413945 2.419730 0.000000 5.033001 5.028901 2.771755 3.652496 2.493490 6.489933 7.019285 4.360339 6.469069 2.844660 7.320113 2.474331 2.450930 1.412111 1.409168 0.000000 2.116132 3.282442 8.778792 7.698723 7.650347 1.115634 2.181465 2.663991 2.782049 4.045251 2.183769 5.170589 4.556718 6.424544 5.961551 6.787382 0.000000 3.436137 3.436648 9.708398 8.274283 8.492463 2.186531 1.107430 3.842855 2.182849 5.295451 2.882592 6.117594 6.105360 7.475738 7.477483 8.095656 2.508293 0.000000 2.750927 2.761815 8.666628 7.417306 7.520027 2.172176 1.105212 3.278061 2.176066 4.446996 2.772898 5.242522 5.176969 6.487147 6.447030 7.034408 3.090911 1.794040 0.000000 2.096508 2.094727 6.578634 5.471287 5.433601 2.633942 3.180658 1.120882 2.610150 2.192687 4.019912 3.043060 3.120743 4.302560 4.374835 4.869747 2.373682 3.964729 3.897752 0.000000 3.849968 2.063957 7.995232 6.228667 6.728173 3.503250 2.208518 3.326953 1.100810 4.477796 4.759943 4.704588 5.705944 6.059678 6.869263 7.036914 3.822531 2.593514 2.503615 3.602109 0.000000 3.304073 2.123578 8.028387 6.380889 6.759313 2.825045 2.194845 2.685820 1.113271 4.060362 4.277549 4.523672 5.221832 5.929201 6.484630 6.800377 2.617306 2.508442 3.103334 2.396837 1.804120 0.000000 2.651940 4.873430 9.632744 9.031440 8.683598 2.175583 3.529335 4.017439 4.699638 4.920036 1.103503 6.287973 4.756708 7.275651 6.031193 7.198241 2.515369 3.879501 3.785863 4.197742 5.640383 4.940037 0.000000 3.396637 4.966974 10.569939 9.632455 9.501437 2.174478 2.851037 4.583409 4.288327 5.808875 1.104993 7.036564 6.009355 8.205493 7.365718 8.378612 2.542004 2.713382 3.126501 4.725393 5.035155 4.541539 1.792729 0.000000 2.670225 4.429266 9.504815 8.776595 8.522580 2.172150 2.831510 4.034058 4.204619 4.955624 1.103938 6.179414 4.998694 7.207503 6.249349 7.268110 3.101306 3.257537 2.573306 4.576098 4.907845 4.806721 1.789332 1.794098 0.000000 4.089120 2.477877 3.983013 2.443052 2.700455 5.075375 4.948176 2.750358 3.817430 2.184669 6.398688 1.092198 3.444397 2.176513 3.926490 3.457422 5.278693 5.896733 5.141144 3.147229 4.105215 4.075341 6.727711 7.225498 6.501713 0.000000 2.395609 4.020358 6.088772 6.083589 5.370837 3.776901 4.856529 2.733242 4.996754 2.165843 4.214292 3.429283 1.093483 3.885427 2.186806 3.445480 4.106202 5.830031 4.982124 3.238153 5.910203 5.315306 3.860020 5.286633 4.300636 4.338475 0.000000 4.795724 5.782175 4.841373 5.775099 4.660563 6.248313 7.160575 4.720567 7.049244 3.444879 6.673258 3.929220 2.176647 3.416265 1.094668 2.170516 6.569445 8.199976 7.155139 5.217058 7.815936 7.390855 6.272513 7.762194 6.600578 5.021104 2.519929 0.000000 6.099579 6.080845 2.424537 3.971435 2.689211 7.566787 8.097324 5.452763 7.534182 3.937163 8.347820 3.452413 3.454918 2.170976 2.196794 1.092962 7.865766 9.178610 8.075031 5.938867 8.061008 7.865951 8.184012 9.418637 8.257485 4.341741 4.369372 2.535042 0.000000 1.2057675 0.2588225 0.2169356 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6698 LenP2D= 22289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.14D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.151444948413 -781.177864312409 -0.026419363996 -781.130197267099 0.047667045310 -781.318596194003 -0.188398926903 -781.468894907575 -0.150298713573 -781.504494063611 -0.035599156036 -781.514145862037 -0.009651798426 -781.530346542975 -0.016200680938 -781.531690553717 -0.001344010742 -781.531732365753 -0.000041812037 -781.531745466914 -0.000013101160 -781.531719191426 0.000026275487 -781.531717997170 0.000001194256 -781.531719750655 -0.000001753485 -781.531719683544 0.000000067111 -781.531719764121 -0.000000080577 -781.531719779563 -0.000000015443 -781.531719779993 -0.000000000430 -781.531719780042 -0.000000000048 -781.531719780034 0.000000000008 -781.531719780 20 7.788914404284e+02 -4.015049383923e+03 1.360629632001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.64516860e+00 4.07447413e-01 3.16338561e-01 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007950047 0.007303010 0.015970141 -0.017506234 0.007012862 -0.016038023 -0.081119216 0.050856879 0.007615580 0.008373557 -0.093396729 -0.021033175 0.058989583 0.034779156 0.010996069 0.005106949 0.002988467 0.003312967 0.008864055 0.003214028 -0.002443872 -0.002411375 0.009551843 0.000764506 0.006034938 0.002009704 -0.012818353 0.002330800 -0.011889415 0.002633492 0.004083140 -0.001349749 0.007117927 -0.003465195 -0.007932906 -0.001619849 0.011166307 0.005761726 0.000942635 0.008964365 0.006024984 0.000972563 0.002198807 0.008064175 0.001347883 -0.015762705 0.001618050 -0.000185029 0.004251088 -0.001257295 -0.001272313 0.001184992 -0.003280347 0.000093461 -0.002494355 -0.002101036 0.001906696 -0.003228826 -0.005290762 0.000371816 0.006192637 -0.005004569 0.001717313 0.004234553 -0.005848044 0.000463531 -0.001467747 -0.002797542 0.002425291 0.006650217 -0.002094053 -0.000341810 -0.001046547 0.002881841 -0.004356309 -0.000611461 0.000828150 0.000600745 -0.001557410 -0.001540041 0.000480789 -0.000375401 0.002619683 0.000615698 0.000370531 -0.001732069 -0.000240371 0.093396729 0.017258274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.552130784853 -781.552199699200 -0.000068914347 -781.552198871075 0.000000828125 -781.552199512337 -0.000000641263 -781.552199853429 -0.000000341092 -781.552200170057 -0.000000316627 -781.552200220645 -0.000000050588 -781.552200220797 -0.000000000153 -781.552200220802 -0.000000000005 -781.552200220801 0.000000000001 -781.552200221 10 7.779541632154e+02 -3.987160033269e+03 1.347384182658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795430 -18.795208 -18.782882 -18.782341 -14.205953 -10.014097 -9.972227 -9.970881 -9.961378 -9.940058 -9.934921 -9.932161 -9.931129 -9.930204 -9.915267 -9.900521 -1.104392 -0.986461 -0.948789 -0.923317 -0.815601 -0.756559 -0.732782 -0.708372 -0.673015 -0.640478 -0.627930 -0.589385 -0.557898 -0.538792 -0.527631 -0.495727 -0.467279 -0.463395 -0.452424 -0.450487 -0.442770 -0.441913 -0.419609 -0.414660 -0.411573 -0.403616 -0.384367 -0.359582 -0.354456 -0.347757 -0.341453 -0.337388 -0.330166 -0.319912 -0.299307 -0.284826 -0.264571 -0.254619 -0.251944 -0.249290 -0.235145 -0.233143 -0.228734 -0.133232 -0.063915 -0.044518 0.044356 0.049747 0.060484 0.072517 0.082106 0.086015 0.092941 0.108406 0.114027 0.115137 0.127915 0.137128 0.138015 0.144811 0.148887 0.159566 0.169119 0.170241 0.178544 0.183873 0.187717 0.191684 0.201162 0.206073 0.220859 0.229185 0.237627 0.250505 0.257007 0.259945 0.268481 0.278995 0.287133 0.295528 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5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13243 0.85928 0.94678 0.92759 0.96041 1.14399 1.29736 0.19393 0.35540 0.45680 1.13243 0.85929 0.94955 0.91193 1.07799 1.27392 1.05058 0.31736 0.41463 0.25394 1.13276 0.85883 0.99088 0.93061 0.94735 1.11883 1.22005 0.23086 0.36505 0.41522 1.13276 0.85882 0.99162 0.92905 1.32679 0.95324 1.00585 0.43311 0.27487 0.29851 1.15967 0.83046 0.89518 0.65006 0.97725 0.95548 0.97290 0.13431 0.19083 0.21452 1.17449 0.81405 0.74564 0.53140 0.72113 0.89810 0.90746 0.00374 0.09242 0.07798 1.17427 0.81425 0.72731 0.59743 0.89067 0.91218 0.87350 0.14567 0.17052 0.08744 1.17453 0.81395 0.75711 0.56849 0.85224 0.88066 0.76215 0.01298 0.14665 0.08104 1.17442 0.81413 0.74491 0.61816 0.73022 0.88160 0.96801 0.05381 0.11285 0.22947 1.17436 0.81387 0.75527 0.44750 0.89253 0.84382 0.86191 -0.14366 -0.00548 -0.03796 1.17422 0.81429 0.72613 0.69839 0.89988 0.89544 0.92576 0.18187 0.17306 0.22503 1.17435 0.81392 0.75209 0.60100 0.89391 0.85500 0.87209 0.10881 0.22173 0.20983 1.17441 0.81397 0.75590 0.58500 0.93296 0.82211 0.84668 0.12145 0.14971 0.19641 1.17440 0.81394 0.76750 0.35990 0.85277 0.88388 0.83653 -0.10392 0.00754 0.02341 1.17440 0.81412 0.75536 0.52636 0.90124 0.85060 0.85718 -0.05654 0.19646 0.16174 1.17439 0.81404 0.75604 0.57101 0.95478 0.82528 0.83211 0.15650 0.15344 0.13448 0.51537 0.29473 0.50903 0.28721 0.50907 0.25802 0.51132 0.29641 0.51582 0.24365 0.51274 0.29952 0.50858 0.25883 0.50820 0.28430 0.50778 0.26098 0.50271 0.18261 0.51043 0.21320 0.51419 0.24728 0.50681 0.20629 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 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.273961 -0.241624 -0.210444 -0.204634 0.019331 0.033592 -0.393245 -0.049796 -0.327587 0.397831 -0.714073 -0.502732 -0.398597 0.384036 -0.180926 -0.372070 0.189898 0.203761 0.232906 0.192263 0.240527 0.187742 0.232585 0.207503 0.231237 0.314682 0.276370 0.238526 0.286900 0.00000 2.63358327e+00 -5.84489883e-02 1.43363450e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6939 -0.1486 3.6439 7.6229 -95.9030 -89.8827 -96.6640 -10.4250 -11.9630 0.8748 -1.7531 4.2672 -2.5141 -10.4250 -11.9630 0.8748 132.0367 -11.7322 48.1294 -9.2158 -4.8452 57.6607 12.4589 7.7184 21.6019 5.2229 -5015.8719 -572.5707 -818.4562 68.3521 -513.4420 120.3481 -203.1582 -341.0901 -212.7464 -864.2638 -994.1567 -217.1901 -70.9012 -130.7905 8.2004 0 -781.5522002 4.925E-9 3.098E-5 -1.3033966,3.1725671,-1.8691705,-7.7507275,-8.8942286,0.6503952 C01 [X(C11H13N1O4)] 2.6335833 -0.058449 1.4336345 @ 0.000043642 -0.000032930 -0.000018714 -0.000001220 0.000064987 0.000062881 0.000040214 -0.000009532 -0.000015451 -0.000010840 0.000033215 0.000017542 -0.000081863 -0.000036105 -0.000024209 -0.000029152 0.000011071 0.000007330 0.000050934 -0.000031103 0.000009975 0.000003091 -0.000029398 -0.000072971 0.000006171 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AuxInfo=1/0/N:11,15,13,16,7,9,12,6,10,14,8,5,3,4,2,1/E:(13,14)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,13.1,14.1/rA:29OOO1O1NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s1s2;s2s7;s8;s6;s10;s10;s5s12;s13;s14s15;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000241276 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:11,15,13,16,7,9,12,6,10,14,8,5,3,4,2,1/E:(13,14)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,13.1,14.1/rA:29OOO1O1NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s1s2;s2s7;s8;s6;s10;s10;s5s12;s13;s14s15;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22307.inp" -scrdir="/scratch/" chk=000241276-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 000241276 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000186 0.000044 0.025293 0.009950 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.471455e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1080.2694864399 186 436 186 59 59 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 29 29 29 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 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:11,15,13,16,7,9,12,6,10,14,8,5,3,4,2,1/E:(13,14)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,13.1,14.1/rA:29OOO1O1NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s1s2;s2s7;s8;s6;s10;s10;s5s12;s13;s14s15;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.426912 0.000000 7.187423 6.302868 0.000000 6.405398 4.861185 2.279376 0.000000 6.147349 5.067203 1.292204 1.290948 0.000000 1.493547 2.903616 8.519604 7.495686 7.407087 0.000000 2.472540 2.479072 8.671880 7.335799 7.478325 1.545058 0.000000 1.459489 1.461494 6.159797 5.133934 5.021404 2.430281 2.851812 0.000000 2.874958 1.480320 7.738812 6.151818 6.481862 2.528831 1.540872 2.406914 0.000000 2.420033 2.415053 4.807084 4.185116 3.780863 3.762693 4.248980 1.516035 3.738474 0.000000 2.418129 4.285585 9.574296 8.762968 8.546765 1.526542 2.578931 3.737074 3.914573 4.834420 0.000000 3.703440 2.782937 3.649740 2.774837 2.491642 4.923295 5.092397 2.530376 4.224094 1.410982 6.108091 0.000000 2.769550 3.680753 5.015667 5.017250 4.277600 4.239428 5.066235 2.545528 4.891130 1.416117 4.946213 2.447424 0.000000 4.815438 4.162374 2.382395 2.384176 1.485442 6.157468 6.425039 3.816640 5.620997 2.425370 7.213645 1.409828 2.792159 0.000000 4.166484 4.817643 4.179923 4.803261 3.776870 5.646315 6.417309 3.845579 6.145525 2.455287 6.284986 2.834588 1.413945 2.419730 0.000000 5.033001 5.028902 2.771755 3.652496 2.493490 6.489933 7.019286 4.360339 6.469070 2.844660 7.320113 2.474331 2.450931 1.412111 1.409168 0.000000 2.116132 3.282441 8.778792 7.698723 7.650348 1.115635 2.181465 2.663991 2.782050 4.045250 2.183769 5.170590 4.556718 6.424543 5.961551 6.787381 0.000000 3.436137 3.436648 9.708398 8.274283 8.492463 2.186530 1.107430 3.842855 2.182849 5.295451 2.882591 6.117595 6.105360 7.475737 7.477482 8.095657 2.508293 0.000000 2.750927 2.761815 8.666628 7.417306 7.520027 2.172176 1.105213 3.278060 2.176067 4.446996 2.772899 5.242523 5.176969 6.487147 6.447030 7.034408 3.090912 1.794041 0.000000 2.096507 2.094727 6.578634 5.471287 5.433601 2.633942 3.180658 1.120882 2.610150 2.192686 4.019911 3.043061 3.120742 4.302560 4.374835 4.869747 2.373681 3.964729 3.897752 0.000000 3.849969 2.063957 7.995231 6.228667 6.728173 3.503250 2.208519 3.326953 1.100811 4.477796 4.759944 4.704589 5.705944 6.059678 6.869263 7.036914 3.822531 2.593515 2.503616 3.602110 0.000000 3.304074 2.123577 8.028387 6.380889 6.759313 2.825046 2.194846 2.685820 1.113271 4.060362 4.277550 4.523673 5.221833 5.929201 6.484630 6.800377 2.617306 2.508442 3.103335 2.396838 1.804120 0.000000 2.651940 4.873430 9.632744 9.031440 8.683598 2.175583 3.529335 4.017439 4.699638 4.920036 1.103503 6.287973 4.756708 7.275650 6.031193 7.198241 2.515369 3.879501 3.785863 4.197742 5.640383 4.940037 0.000000 3.396637 4.966974 10.569938 9.632455 9.501437 2.174478 2.851036 4.583409 4.288327 5.808874 1.104992 7.036565 6.009355 8.205492 7.365717 8.378612 2.542005 2.713382 3.126502 4.725392 5.035156 4.541540 1.792728 0.000000 2.670225 4.429266 9.504815 8.776595 8.522580 2.172150 2.831510 4.034058 4.204620 4.955624 1.103939 6.179414 4.998694 7.207503 6.249349 7.268110 3.101307 3.257538 2.573306 4.576097 4.907846 4.806722 1.789332 1.794097 0.000000 4.089120 2.477878 3.983013 2.443051 2.700455 5.075375 4.948177 2.750358 3.817430 2.184669 6.398688 1.092198 3.444397 2.176513 3.926489 3.457422 5.278693 5.896733 5.141144 3.147230 4.105215 4.075341 6.727711 7.225498 6.501714 0.000000 2.395609 4.020358 6.088771 6.083589 5.370837 3.776902 4.856530 2.733243 4.996754 2.165842 4.214293 3.429283 1.093483 3.885426 2.186805 3.445480 4.106202 5.830032 4.982125 3.238153 5.910204 5.315306 3.860021 5.286632 4.300637 4.338475 0.000000 4.795724 5.782176 4.841373 5.775099 4.660564 6.248313 7.160576 4.720567 7.049245 3.444879 6.673259 3.929220 2.176647 3.416265 1.094668 2.170516 6.569445 8.199977 7.155139 5.217058 7.815937 7.390856 6.272513 7.762193 6.600579 5.021104 2.519928 0.000000 6.099579 6.080845 2.424537 3.971435 2.689211 7.566787 8.097324 5.452763 7.534181 3.937163 8.347821 3.452413 3.454918 2.170976 2.196794 1.092962 7.865766 9.178610 8.075031 5.938867 8.061008 7.865951 8.184012 9.418637 8.257485 4.341740 4.369372 2.535042 0.000000 C11H13NO4 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 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:11,15,13,16,7,9,12,6,10,14,8,5,3,4,2,1/E:(13,14)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,13.1,14.1/rA:29OOO1O1NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s1s2;s2s7;s8;s6;s10;s10;s5s12;s13;s14s15;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2057675 0.2588225 0.2169356 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= 7503 NPrTT= 38601 LenC2= 6698 LenP2D= 22289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.14D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.162833729618 -781.197865635327 -0.035031905708 -781.172690380111 0.025175255216 -779.237600659030 1.935089721080 -781.468460287846 -2.230859628816 -781.254787660390 0.213672627456 -781.442270556654 -0.187482896265 -781.505537954174 -0.063267397520 -781.544765214500 -0.039227260326 -781.551718861387 -0.006953646887 -781.552194880207 -0.000476018820 -781.552223571085 -0.000028690878 -781.552225650552 -0.000002079467 -781.552224698042 0.000000952510 -781.552224636202 0.000000061840 -781.552224926656 -0.000000290454 -781.552224933165 -0.000000006509 -781.552224993005 -0.000000059840 -781.552225004405 -0.000000011400 -781.552225004469 -0.000000000064 -781.552225004496 -0.000000000027 -781.552225004 21 7.779539896103e+02 -3.987159727388e+03 1.347384026333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510282. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 3.83D+02 1.13D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 3.68D+02 6.33D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 1.10D+00 8.98D-02. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 1.12D-03 4.42D-03. 61 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 2.36D-07 4.34D-05. 7 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 1.71D-11 4.96D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 2.97D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 418 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.717 1.928 151.437 6.139 -2.903 77.965 343.760 -12.594 334.922 25.488 -13.821 129.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1543.300S 2018-01-19T11:58:11.000+01:00 -18.79543 -18.79521 -18.78288 -18.78235 -14.20595 -10.01410 -9.97223 -9.97088 -9.96138 -9.94006 -9.93492 -9.93216 -9.93113 -9.93020 -9.91527 -9.90052 -1.10439 -0.98646 -0.94879 -0.92332 -0.81561 -0.75656 -0.73278 -0.70837 -0.67302 -0.64048 -0.62793 -0.58939 -0.55790 -0.53879 -0.52763 -0.49573 -0.46728 -0.46339 -0.45243 -0.45049 -0.44277 -0.44191 -0.41961 -0.41466 -0.41157 -0.40361 -0.38437 -0.35958 -0.35446 -0.34776 -0.34145 -0.33739 -0.33017 -0.31992 -0.29931 -0.28483 -0.26457 -0.25462 -0.25195 -0.24928 -0.23515 -0.23315 -0.22874 -0.13323 -0.06392 -0.04452 0.04435 0.04974 0.06047 0.07251 0.08210 0.08600 0.09294 0.10840 0.11402 0.11513 0.12791 0.13712 0.13801 0.14481 0.14888 0.15957 0.16912 0.17024 0.17854 0.18387 0.18771 0.19168 0.20116 0.20606 0.22085 0.22919 0.23763 0.25047 0.25700 0.25994 0.26847 0.27898 0.28712 0.29550 0.30339 0.30781 0.31394 0.32306 0.33177 0.33687 0.34570 0.34747 0.35892 0.36952 0.37838 0.38260 0.39364 0.39934 0.40293 0.40959 0.41676 0.42990 0.43669 0.45232 0.48188 0.49871 0.50436 0.50668 0.54366 0.55841 0.56353 0.58060 0.59801 0.61174 0.62897 0.64489 0.67278 0.68332 0.68562 0.72255 0.73594 0.78058 0.81478 0.82197 0.83268 0.85367 0.86656 0.89420 0.90177 0.91236 0.92883 0.93827 0.95379 0.96674 0.99460 1.00003 1.02409 1.04615 1.05912 1.06876 1.08663 1.10105 1.10968 1.14729 1.16812 1.18349 1.19914 1.24546 1.27226 1.30257 1.32245 1.38231 1.40502 1.44941 1.55017 1.73655 1.74725 1.78748 22.29111 22.46028 22.52652 22.53535 22.54149 22.57975 22.62045 22.63294 22.64633 22.68393 22.75887 31.34771 41.45329 41.52205 41.54259 41.55933 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 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.273917 -0.241610 -0.210445 -0.204616 0.019335 0.033538 -0.393251 -0.049959 -0.327529 0.397796 -0.714176 -0.502607 -0.398653 0.384133 -0.180980 -0.372165 0.189933 0.203761 0.232920 0.192308 0.240505 0.187735 0.232613 0.207530 0.231251 0.314676 0.276408 0.238551 0.286912 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C C C C C C C C -0.273917 -0.241610 -0.210445 -0.204616 0.019335 0.223471 0.043430 0.142350 0.100711 0.397796 -0.042781 -0.187931 -0.122245 0.384133 0.057571 -0.085253 0.00000 2.81709642e+00 8.27393916e-01 6.12011109e-01 1.95717102e+02 1.92776667e+00 1.51437391e+02 6.13918325e+00 -2.90295699e+00 7.79654744e+01 -4.9151 0.0005 0.0006 0.0008 8.1528 13.4230 21.9887 51.0736 83.8263 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0491 51.0642 83.8229 88.2612 153.9724 163.4989 187.9009 200.4656 220.3014 267.1967 289.8267 303.5087 364.9267 411.7942 419.9532 425.8600 460.9336 488.4099 499.9731 524.9820 621.2457 632.9999 663.4622 688.3524 703.4146 769.2285 804.0024 823.1505 854.2030 865.4695 886.8908 919.9227 946.9738 959.6007 967.1712 977.4597 989.7993 997.2848 1006.4050 1041.2351 1079.0992 1085.8169 1089.6654 1147.6004 1151.3525 1173.9745 1205.7438 1207.3359 1223.3848 1226.3400 1282.9506 1293.5818 1303.3948 1334.9408 1351.5847 1358.3710 1368.4952 1373.0676 1392.6750 1401.0430 1431.1117 1433.7901 1461.0479 1463.1003 1479.2639 1481.3523 1591.7667 1621.2330 2852.1377 2917.8754 2941.5093 2992.7001 2998.7686 3068.5731 3092.4657 3096.7665 3100.1209 3150.7355 3177.0312 3187.5333 3192.7795 4.8003 10.6947 4.3265 5.4501 3.3245 5.0793 4.5306 1.9120 1.5695 6.7653 2.2685 3.0551 5.6863 4.2941 5.4877 3.4405 3.1203 3.8393 3.8093 5.2687 4.2758 5.1557 5.9295 3.2964 4.1111 6.5327 2.1824 1.7610 3.2994 2.7041 2.8000 4.9341 2.0194 1.5278 1.3963 1.5835 5.3092 2.8063 1.3634 4.1280 2.4923 1.7476 1.7471 2.2198 1.8710 1.1324 2.8639 1.3655 1.3937 2.8019 1.3052 1.1723 1.2871 1.2939 1.3899 1.3299 2.8345 2.9622 1.3007 6.8603 2.8478 1.1031 1.0475 1.0921 1.0505 3.0397 7.0520 7.0491 1.0803 1.0834 1.0695 1.0373 1.0592 1.1013 1.0992 1.0960 1.1003 1.0884 1.0930 1.0968 1.0928 0.0013 0.0164 0.0179 0.0250 0.0464 0.0800 0.0942 0.0453 0.0449 0.2846 0.1123 0.1658 0.4462 0.4290 0.5702 0.3676 0.3906 0.5396 0.5610 0.8555 0.9723 1.2171 1.5378 0.9203 1.1985 2.2775 0.8312 0.7030 1.4184 1.1934 1.2976 2.4601 1.0669 0.8289 0.7696 0.8914 3.0646 1.6444 0.8136 2.6369 1.7099 1.2140 1.2223 1.7224 1.4613 0.9195 2.4531 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