Gaussian 09 GINC-KIMIK2020 CBGUSER 000241298 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:9,16,13,11,14,10,7,5,15,8,12,6,4,2,1,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:30OOOO1CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s2s5;s6;s5;s8;s8;s3s10;s11;s12s13;s3s4;s15;s5;s6;s7;s7;s9;s9;s9;s10;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30304.inp" -scrdir="/scratch/" chk=000241298.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 000241298 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R31 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 15 16 16 16 5 6 6 7 12 15 15 7 9 17 8 18 19 20 10 11 21 22 23 12 24 13 25 14 14 26 27 16 28 29 30 1.459 1.4318 1.4396 1.451 1.403 1.3949 1.2023 1.5463 1.5149 1.111 1.5161 1.108 1.1012 1.1007 1.3989 1.4005 1.094 1.0997 1.1016 1.3956 1.0942 1.3998 1.0908 1.4019 1.3962 1.0899 1.0871 1.4873 1.1024 1.1014 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 5 6 12 1 1 1 7 7 9 1 1 1 2 2 8 2 2 2 5 5 19 6 6 10 5 5 5 21 21 22 8 8 12 8 8 13 3 3 10 11 11 14 12 12 13 3 3 4 15 15 15 28 28 29 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 6 7 15 7 9 17 9 17 17 2 8 18 8 18 18 5 19 20 19 20 20 10 11 11 21 22 23 22 23 23 12 24 24 13 25 25 10 14 14 14 26 26 13 27 27 4 16 16 28 29 30 29 30 30 109.2457 108.3762 121.7891 103.845 109.7258 102.7346 114.1061 113.1899 112.2004 105.1856 112.3778 106.9401 111.0503 106.9147 113.8371 105.4025 107.3421 104.4355 113.9548 114.1492 110.7104 119.7675 119.5593 120.6601 112.156 112.455 110.8542 108.0883 107.7791 105.1568 117.8173 120.3503 121.8142 120.0879 119.5643 120.3415 122.9621 113.9947 122.9562 120.5506 119.8 119.6485 117.9235 120.2458 121.8303 122.7424 107.2273 130.0284 111.5946 110.9475 111.5575 108.1115 106.2922 108.1312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 7 7 7 6 6 6 15 15 12 12 1 1 1 9 9 9 17 17 17 1 1 1 7 7 7 17 17 17 1 1 2 2 18 18 6 6 11 11 6 6 10 10 8 8 24 24 8 8 25 25 3 3 10 10 11 11 26 26 3 3 3 4 4 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 5 5 5 6 6 6 6 6 6 7 7 7 12 12 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 7 9 17 2 8 18 1 8 18 5 19 20 10 14 4 16 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 10 11 10 11 10 11 12 24 12 24 13 25 13 25 3 14 3 14 14 26 14 26 13 27 13 27 12 27 12 27 28 29 30 28 29 30 -17.018 105.3422 -135.149 27.891 -93.0559 141.3331 -27.7334 94.0803 -141.1933 17.0498 -104.7685 137.6541 37.0748 -146.2269 1.4541 -179.0077 -0.1293 117.3042 -114.1393 -119.5426 -2.1091 126.4474 110.5151 -132.0514 -3.4949 171.0096 -66.9153 50.4839 -72.9542 49.1209 166.5201 57.478 179.5531 -63.0477 -19.9952 161.3112 -137.5111 43.7953 101.7669 -76.9266 -179.1214 2.4031 -0.4425 -178.9179 178.5359 -2.3751 -0.1458 178.9432 177.0735 0.6688 -4.4747 179.1206 0.5446 -179.7961 -178.5372 1.1221 -176.9841 2.8132 -0.2856 179.5116 -0.3315 179.8747 -179.9913 0.2148 -60.0972 179.271 58.6393 119.3957 -1.2362 -121.8679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7128 LenP2D= 23840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.07D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00334 0.00564 0.00875 0.00998 0.01381 0.01718 0.01941 0.02086 0.02095 0.02102 0.02106 0.02140 0.02191 0.02391 0.02483 0.03974 0.04147 0.04568 0.04914 0.05658 0.05766 0.05812 0.06557 0.07504 0.07576 0.08019 0.08875 0.09473 0.10669 0.11122 0.14718 0.15311 0.15903 0.15977 0.15999 0.16003 0.16008 0.16032 0.16133 0.16242 0.16492 0.18618 0.20688 0.21990 0.22270 0.23612 0.23810 0.24153 0.24634 0.25342 0.26146 0.27026 0.29923 0.30304 0.32139 0.32504 0.32929 0.33374 0.33401 0.33431 0.33538 0.33598 0.33668 0.33830 0.34036 0.34313 0.34444 0.34724 0.34845 0.35160 0.35605 0.35987 0.38228 0.39710 0.41669 0.42467 0.44841 0.45224 0.45708 0.46136 0.47722 0.51005 0.98178 RFO step: Lambda=-3.76394952D-08. 1 2 0.00054806 0.00000025 0.00000036 0.00000029 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 R31 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 A54 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 2.84482 2.77364 2.78852 2.79989 2.71110 2.68022 2.35481 2.92734 2.89040 2.09142 2.89251 2.08626 2.09433 2.07880 2.66719 2.67847 2.09128 2.08577 2.08571 2.66297 2.06257 2.66803 2.06992 2.66069 2.67151 2.06960 2.06762 2.85638 2.08570 2.07715 2.08567 1.88363 1.80737 2.11310 1.80443 1.92264 1.85127 2.00919 1.92843 1.93710 1.85377 1.95340 1.90139 1.94046 1.84940 1.95951 1.81139 1.92997 1.86354 1.93850 1.98738 1.92809 2.10528 2.08261 2.09529 1.92137 1.94673 1.92597 1.89673 1.88176 1.88968 2.07568 2.08091 2.12650 2.09505 2.08644 2.10146 2.12982 2.02450 2.12745 2.10114 2.09586 2.08613 2.07100 2.08790 2.12429 2.16703 1.90183 2.21429 1.92107 1.91553 1.92041 1.91742 1.87059 1.91841 0.10384 2.25962 -1.92592 0.31406 -1.80664 2.29921 -0.62176 1.50720 -2.64235 0.67651 -1.40349 2.78144 0.79474 -2.40289 0.02074 -3.12896 -0.47942 1.59472 -2.49857 -2.57708 -0.50294 1.68696 1.49493 -2.71411 -0.52422 3.10347 -1.07273 1.02847 -1.14831 0.95868 3.05987 1.05843 -3.11777 -1.01657 -0.09550 3.04215 -2.16547 0.97217 2.04922 -1.09632 3.10004 -0.02773 -0.03757 3.11784 -3.12694 -0.00858 0.01072 3.12909 3.12314 0.04089 -0.03264 -3.11490 0.01424 -3.13878 -3.10392 0.02625 -3.10195 0.03915 -0.01631 3.12479 -0.01157 3.13053 3.14139 0.00030 -1.03213 3.13870 1.02553 2.10107 -0.01128 -2.12445 0.00001 0.00002 -0.00004 0.00001 -0.00004 0.00001 0.00006 0.00000 -0.00001 0.00000 0.00003 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0.00071 0.00082 -0.00016 -0.00001 -0.00009 -0.00012 -0.00010 -0.00005 -0.00009 -0.00006 -0.00010 -0.00014 -0.00011 0.00071 0.00074 0.00063 0.00067 0.00070 0.00059 0.00070 0.00073 0.00062 -0.00068 -0.00066 -0.00065 -0.00063 -0.00074 -0.00072 0.00006 0.00013 0.00004 0.00011 -0.00003 0.00005 -0.00001 0.00006 0.00007 -0.00006 -0.00001 -0.00013 0.00000 0.00000 -0.00008 -0.00007 -0.00006 -0.00003 0.00005 0.00007 -0.00002 -0.00004 -0.00002 -0.00005 -0.00011 -0.00009 -0.00008 0.00005 0.00007 0.00008 0.00004 0.00002 -0.00006 0.00002 -0.00008 0.00000 0.00008 0.00001 -0.00003 -0.00001 0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00017 -0.00002 -0.00014 0.00002 -0.00002 -0.00002 0.00017 0.00018 -0.00008 0.00006 0.00004 -0.00012 -0.00006 0.00003 -0.00004 -0.00009 0.00003 0.00000 0.00007 -0.00008 0.00006 0.00003 -0.00007 -0.00013 0.00014 -0.00003 0.00003 0.00007 0.00000 -0.00004 0.00004 -0.00002 0.00007 -0.00005 0.00014 -0.00011 -0.00004 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00004 0.00001 -0.00005 -0.00004 -0.00008 -0.00001 0.00005 0.00004 0.00006 0.00054 0.00043 0.00057 -0.00062 -0.00074 -0.00064 0.00046 0.00049 0.00036 -0.00013 -0.00016 -0.00016 -0.00076 -0.00090 0.00015 0.00010 -0.00026 -0.00028 -0.00017 -0.00006 -0.00008 0.00003 -0.00025 -0.00027 -0.00016 0.00083 0.00065 0.00075 0.00070 0.00051 0.00061 0.00079 0.00061 0.00071 0.00045 0.00037 0.00025 0.00017 0.00041 0.00034 -0.00016 -0.00008 -0.00008 -0.00001 0.00004 -0.00007 -0.00003 -0.00014 0.00002 0.00017 -0.00006 0.00009 0.00007 -0.00004 0.00017 0.00006 0.00000 0.00004 -0.00013 -0.00009 0.00001 -0.00003 0.00012 0.00008 -0.00025 -0.00023 -0.00024 -0.00031 -0.00029 -0.00030 0.00008 0.00002 -0.00017 0.00006 -0.00012 0.00000 0.00003 0.00001 -0.00009 -0.00001 0.00016 0.00000 0.00000 -0.00001 0.00004 -0.00006 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00004 -0.00005 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00006 0.00001 0.00012 -0.00004 -0.00015 0.00002 -0.00003 -0.00002 0.00020 0.00019 -0.00016 0.00006 0.00005 -0.00005 -0.00007 0.00000 -0.00003 -0.00010 -0.00002 0.00008 0.00006 -0.00013 0.00014 -0.00001 0.00001 -0.00014 0.00023 -0.00005 0.00001 -0.00006 0.00004 -0.00003 -0.00001 -0.00001 0.00007 -0.00006 0.00003 0.00002 -0.00005 0.00002 -0.00006 0.00003 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00060 0.00046 0.00063 -0.00061 -0.00070 -0.00054 0.00038 0.00033 0.00024 -0.00002 0.00002 0.00003 -0.00005 -0.00008 -0.00001 0.00009 -0.00035 -0.00040 -0.00027 -0.00011 -0.00017 -0.00003 -0.00035 -0.00041 -0.00027 0.00155 0.00139 0.00138 0.00137 0.00121 0.00120 0.00149 0.00134 0.00133 -0.00023 -0.00029 -0.00040 -0.00046 -0.00032 -0.00038 -0.00010 0.00005 -0.00005 0.00011 0.00001 -0.00002 -0.00004 -0.00007 0.00009 0.00011 -0.00007 -0.00004 0.00007 -0.00004 0.00010 -0.00001 -0.00006 0.00001 -0.00009 -0.00002 0.00000 -0.00008 0.00010 0.00003 -0.00037 -0.00032 -0.00032 -0.00026 -0.00022 -0.00021 2.84490 2.77366 2.78835 2.79996 2.71098 2.68022 2.35484 2.92735 2.89031 2.09141 2.89267 2.08627 2.09433 2.07878 2.66723 2.67841 2.09130 2.08580 2.08570 2.66297 2.06256 2.66808 2.06993 2.66073 2.67146 2.06960 2.06763 2.85634 2.08571 2.07716 2.08567 1.88357 1.80738 2.11321 1.80439 1.92249 1.85129 2.00916 1.92841 1.93731 1.85396 1.95324 1.90145 1.94051 1.84935 1.95943 1.81138 1.92993 1.86344 1.93848 1.98747 1.92816 2.10516 2.08275 2.09528 1.92138 1.94659 1.92620 1.89668 1.88177 1.88962 2.07572 2.08088 2.12649 2.09504 2.08651 2.10140 2.12985 2.02452 2.12741 2.10117 2.09580 2.08616 2.07101 2.08789 2.12429 2.16706 1.90183 2.21426 1.92108 1.91552 1.92045 1.91738 1.87060 1.91839 0.10444 2.26008 -1.92528 0.31346 -1.80733 2.29867 -0.62138 1.50753 -2.64211 0.67649 -1.40346 2.78147 0.79469 -2.40297 0.02073 -3.12887 -0.47976 1.59432 -2.49883 -2.57719 -0.50311 1.68692 1.49458 -2.71452 -0.52449 3.10501 -1.07134 1.02985 -1.14695 0.95989 3.06108 1.05992 -3.11643 -1.01524 -0.09573 3.04186 -2.16588 0.97171 2.04889 -1.09670 3.09994 -0.02768 -0.03762 3.11795 -3.12693 -0.00860 0.01068 3.12901 3.12323 0.04100 -0.03272 -3.11495 0.01431 -3.13882 -3.10382 0.02623 -3.10201 0.03916 -0.01640 3.12477 -0.01157 3.13045 3.14150 0.00033 -1.03250 3.13838 1.02521 2.10081 -0.01150 -2.12467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.002739 0.000548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.406458e-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 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 15 16 16 16 5 6 6 7 12 15 15 7 9 17 8 18 19 20 10 11 21 22 23 12 24 13 25 14 14 26 27 16 28 29 30 1.5054 1.4677 1.4756 1.4816 1.4347 1.4183 1.2461 1.5491 1.5295 1.1067 1.5307 1.104 1.1083 1.1001 1.4114 1.4174 1.1067 1.1037 1.1037 1.4092 1.0915 1.4119 1.0954 1.408 1.4137 1.0952 1.0941 1.5115 1.1037 1.0992 1.1037 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 5 6 12 1 1 1 7 7 9 1 1 1 2 2 8 2 2 2 5 5 19 6 6 10 5 5 5 21 21 22 8 8 12 8 8 13 3 3 10 11 11 14 12 12 13 3 3 4 15 15 15 28 28 29 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 6 7 15 7 9 17 9 17 17 2 8 18 8 18 18 5 19 20 19 20 20 10 11 11 21 22 23 22 23 23 12 24 24 13 25 25 10 14 14 14 26 26 13 27 27 4 16 16 28 29 30 29 30 30 107.924 103.5549 121.0717 103.386 110.1594 106.0699 115.1183 110.4906 110.9879 106.213 111.9215 108.9415 111.18 105.9629 112.2715 103.7848 110.579 106.7727 111.0678 113.8685 110.4716 120.6237 119.3246 120.0513 110.0866 111.5395 110.35 108.6748 107.8166 108.2706 118.9279 119.2276 121.8396 120.0377 119.5441 120.4047 122.0297 115.9953 121.8942 120.3866 120.0838 119.5264 118.6595 119.6277 121.7128 124.1615 108.967 126.8696 110.0691 109.7516 110.0312 109.8599 107.1768 109.9171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 7 7 7 6 6 6 15 15 12 12 1 1 1 9 9 9 17 17 17 1 1 1 7 7 7 17 17 17 1 1 2 2 18 18 6 6 11 11 6 6 10 10 8 8 24 24 8 8 25 25 3 3 10 10 11 11 26 26 3 3 3 4 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 5 5 5 6 6 6 6 6 6 7 7 7 12 12 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 7 9 17 2 8 18 1 8 18 5 19 20 10 14 4 16 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 10 11 10 11 10 11 12 24 12 24 13 25 13 25 3 14 3 14 14 26 14 26 13 27 13 27 12 27 12 27 28 29 30 28 29 5.9494 129.4666 -110.3469 17.9945 -103.5127 131.7348 -35.6242 86.3563 -151.3954 38.7611 -80.4138 159.3649 45.5353 -137.6757 1.1885 -179.2762 -27.4686 91.371 -143.1573 -147.6558 -28.8162 96.6555 85.6534 -155.5071 -30.0354 177.8156 -61.4628 58.9269 -65.7935 54.9281 175.3179 60.6435 -178.6349 -58.2452 -5.4716 174.3022 -124.0725 55.7013 117.4115 -62.8147 177.6194 -1.5888 -2.1527 178.639 -179.1607 -0.4916 0.6144 179.2835 178.943 2.3426 -1.8704 -178.4708 0.8162 -179.8388 -177.8413 1.5037 -177.7285 2.2434 -0.9348 179.0371 -0.6628 179.3659 179.9885 0.0172 -59.1366 179.8343 58.7585 120.3827 -0.6464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:9,16,13,11,14,10,7,5,15,8,12,6,4,2,1,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:30OOOO1CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s2s5;s6;s5;s8;s8;s3s10;s11;s12s13;s3s4;s15;s5;s6;s7;s7;s9;s9;s9;s10;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280867 0.000000 5.095231 6.013605 0.000000 4.390885 5.829443 2.281488 0.000000 1.459017 2.384974 5.681269 4.608275 0.000000 1.431823 1.439575 4.979627 4.892984 2.357125 0.000000 2.366316 1.450969 6.251980 5.580780 1.546282 2.344074 0.000000 2.449828 2.436987 3.705546 4.111276 3.204475 1.516121 3.183815 0.000000 2.432215 3.504409 4.973672 3.529467 1.514901 3.293277 2.568924 3.516709 0.000000 2.792848 3.622970 2.458991 2.826312 3.550609 2.522179 4.015889 1.398868 3.364189 0.000000 3.723808 2.889098 4.163493 5.049793 4.285854 2.520879 3.811183 1.400461 4.581055 2.432313 0.000000 4.177829 4.744178 1.402981 2.790242 4.796671 3.789462 5.131371 2.393019 4.345930 1.395588 2.764457 0.000000 4.860070 4.242044 3.635927 5.021835 5.377016 3.810972 4.998461 2.426213 5.352635 2.815602 1.399850 2.397466 0.000000 5.062379 5.029927 2.352266 4.049381 5.607846 4.327562 5.577729 2.811679 5.268922 2.457936 2.428163 1.401859 1.396226 0.000000 5.127435 6.414827 1.394852 1.202291 5.540349 5.387916 6.378593 4.360112 4.584722 2.992437 5.097800 2.444542 4.786420 3.592039 0.000000 6.529332 7.887256 2.320890 2.440859 6.971256 6.815659 7.859764 5.765858 5.963921 4.391353 6.419002 3.668170 5.931959 4.611135 1.487310 0.000000 2.019305 3.100599 6.586676 5.315761 1.110966 3.132583 2.231179 4.194369 2.191121 4.499428 5.309409 5.789098 6.448393 6.670786 6.318267 7.688018 0.000000 2.049945 2.056256 5.546915 5.651330 3.209153 1.107998 3.196933 2.209994 4.282715 3.173445 3.000080 4.388763 4.284313 4.869746 6.042040 7.394785 3.745326 0.000000 3.132914 2.066553 6.062094 5.463950 2.233048 2.947901 1.101250 3.301261 2.639471 4.064944 3.669343 4.948266 4.659657 5.235434 6.221378 7.690740 3.056409 3.920733 0.000000 3.111540 2.028068 7.347831 6.605965 2.234964 3.147072 1.100677 4.181356 3.377989 5.081057 4.714746 6.220639 5.950624 6.626441 7.446627 8.922045 2.434902 3.772723 1.811507 0.000000 3.393791 4.168458 5.796916 4.190278 2.177568 4.232905 2.954479 4.489613 1.094001 4.380987 5.422641 5.241393 6.148247 6.082564 5.297557 6.599820 2.544334 5.230015 2.841634 3.532266 0.000000 2.777916 3.480429 4.180817 3.036790 2.185628 3.219930 2.781064 2.975233 1.099721 2.737320 3.872576 3.496081 4.454355 4.309870 3.951534 5.375895 3.118730 4.290144 2.517469 3.765217 1.775755 0.000000 2.627620 4.263484 4.704196 2.946339 2.167173 3.724260 3.510319 3.884995 1.101608 3.383010 5.101192 4.338178 5.780156 5.473640 4.081812 5.357812 2.563607 4.587042 3.706046 4.292781 1.773800 1.748264 0.000000 2.429832 3.932341 2.748126 2.353479 3.236243 2.730320 4.107729 2.168165 2.960892 1.094203 3.424117 2.180589 3.909711 3.451916 2.793735 4.170678 4.018737 3.338713 4.321431 5.124585 4.013808 2.623835 2.666714 0.000000 4.071019 2.623476 5.254116 6.050542 4.538207 2.712350 3.731692 2.158361 5.084081 3.415281 1.090779 3.855060 2.166112 3.416669 6.168241 7.505679 5.488491 3.024960 3.627548 4.445839 5.843909 4.488601 5.736545 4.317233 0.000000 5.827641 4.907193 4.504974 6.015239 6.280345 4.679330 5.711462 3.412253 6.293195 3.905468 2.159604 3.390518 1.089892 2.154727 5.711150 6.758172 7.351792 5.075712 5.285902 6.581355 7.017816 5.373668 6.794500 4.999570 2.492579 0.000000 6.114265 6.089406 2.543726 4.499275 6.619276 5.414439 6.594283 3.898524 6.152265 3.433562 3.423684 2.163858 2.175381 1.087105 3.819054 4.540524 7.684781 5.936239 6.170708 7.642976 6.902473 5.147397 6.307750 4.338318 4.329269 2.508830 0.000000 7.265794 8.396391 2.604295 3.151808 7.631311 7.415877 8.375256 6.226788 6.568535 4.924395 6.674981 3.953377 5.980830 4.605770 2.152747 1.102420 8.425722 8.040171 8.077691 9.455346 7.138365 5.851826 6.087195 4.904626 7.755966 6.676205 4.293104 0.000000 6.887356 8.418587 3.291888 2.656610 7.213374 7.371062 8.236773 6.464716 6.099866 5.079769 7.240377 4.549707 6.861400 5.582597 2.143905 1.101356 7.818950 7.983529 8.092408 9.258296 6.622429 5.650012 5.371532 4.670493 8.312050 7.723291 5.566991 1.784152 0.000000 6.808860 8.229605 2.592393 3.162743 7.450573 7.039588 8.359254 6.007302 6.605676 4.644198 6.656392 3.934077 6.163506 4.850149 2.152567 1.102784 8.138743 7.468929 8.289435 9.419092 7.344059 6.063703 5.956478 4.417655 7.740315 6.976508 4.758031 1.764533 1.784669 0.000000 0.8494673 0.3775914 0.2854431 -9.99586 -9.96834 -9.95556 -9.94551 -9.91242 -9.91229 -9.90975 -9.90924 -9.90511 -9.90329 -9.87645 -1.04215 -1.00458 -0.96695 -0.90826 -0.79359 -0.73242 -0.71495 -0.69130 -0.67239 -0.63285 -0.59252 -0.58618 -0.55339 -0.53225 -0.51266 -0.46667 -0.45962 -0.45542 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-51.3243 36.4366 37.7810 33.6095 23.0210 21.5925 -12.5793 13.5626 -20.1774 -2870.2690 -1560.6112 -387.5829 -206.0282 87.6629 -207.1565 76.6352 132.2658 119.8742 -708.3179 -562.3340 -315.2375 19.8188 48.5263 -50.7845 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 0 208.12599999999992 AuxInfo=1/0/N:9,16,13,11,14,10,7,5,15,8,12,6,4,2,1,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:30OOOO1CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s2s5;s6;s5;s8;s8;s3s10;s11;s12s13;s3s4;s15;s5;s6;s7;s7;s9;s9;s9;s10;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353973 0.000000 5.104505 5.995315 0.000000 4.544020 5.675172 2.355690 0.000000 1.505413 2.385096 5.752485 4.637763 0.000000 1.467748 1.475621 5.043997 4.997121 2.404281 0.000000 2.397017 1.481639 5.895977 5.012993 1.549083 2.323266 0.000000 2.484888 2.480415 3.761390 4.200224 3.358711 1.530652 3.081455 0.000000 2.488540 3.723625 5.371814 3.725257 1.529533 3.568250 2.598206 4.061557 0.000000 2.804139 3.603429 2.487665 2.960516 3.640065 2.556557 3.738798 1.411416 3.810660 0.000000 3.797124 3.018344 4.236133 5.103854 4.539119 2.544987 3.866122 1.417385 5.311181 2.450449 0.000000 4.209911 4.746010 1.434652 2.865402 4.933590 3.841248 4.858005 2.429412 4.904999 1.409185 2.803232 0.000000 4.932179 4.343477 3.710606 5.050942 5.641975 3.846453 4.981041 2.450667 6.152976 2.830954 1.411862 2.426979 0.000000 5.109973 5.070974 2.410667 4.071495 5.815779 4.366885 5.408572 2.836523 5.989002 2.462684 2.451765 1.407978 1.413705 0.000000 5.182148 6.312806 1.418313 1.246114 5.557880 5.462176 5.886114 4.421914 4.815159 3.059642 5.153239 2.483985 4.829362 3.619400 0.000000 6.545943 7.810715 2.385357 2.469365 6.941117 6.903363 7.364911 5.856860 6.065623 4.470866 6.530005 3.753510 6.051672 4.720214 1.511531 0.000000 2.100833 2.856787 6.796537 5.642225 1.106731 3.039302 2.196540 4.256632 2.185620 4.644813 5.392522 5.981910 6.590095 6.850905 6.577230 7.914850 0.000000 2.103587 2.071794 5.715956 5.924346 3.220982 1.104003 3.226113 2.200592 4.483245 3.283271 2.898960 4.497914 4.233153 4.898867 6.269856 7.652477 3.583893 0.000000 2.925478 2.139601 5.231545 4.314437 2.205044 2.748441 1.108274 2.928554 2.687153 3.364822 3.595428 4.251946 4.465733 4.753781 5.187781 6.667117 3.089885 3.786647 0.000000 3.317107 2.084720 6.933969 5.923490 2.233571 3.255134 1.100052 4.108425 3.200125 4.828701 4.729798 5.902547 5.848949 6.369678 6.865335 8.328983 2.439910 4.000067 1.814158 0.000000 3.451086 4.258489 6.193327 4.331067 2.174125 4.419512 2.905584 4.947882 1.106657 4.765764 6.089216 5.766059 6.913076 6.778833 5.517317 6.709218 2.532311 5.345370 2.954189 3.156058 0.000000 2.772173 3.892672 4.400781 2.678269 2.190284 3.600753 2.843702 3.654187 1.103741 3.137870 4.845506 4.034042 5.478465 5.144343 3.796422 5.086629 3.110816 4.615601 2.512323 3.616281 1.795870 0.000000 2.733829 4.481123 5.597950 3.936449 2.175264 4.069091 3.541317 4.611249 1.103708 4.196831 5.963547 5.305786 6.792324 6.520781 4.949637 6.041596 2.519529 4.836698 3.736887 4.141883 1.786143 1.788924 0.000000 2.393763 3.864456 2.761247 2.589685 3.215574 2.748542 3.751311 2.165129 3.135844 1.091463 3.434160 2.190866 3.922236 3.457112 2.893884 4.243393 4.167937 3.489935 3.508936 4.836082 4.169195 2.532015 3.303234 0.000000 4.163340 2.833983 5.331308 6.096594 4.822626 2.733923 3.956531 2.177127 5.822884 3.439085 1.095356 3.898274 2.181406 3.445536 6.223369 7.617479 5.528343 2.840261 3.871381 4.640704 6.525617 5.512043 6.523929 4.331928 0.000000 5.916136 5.046114 4.582309 6.026036 6.583932 4.721635 5.774081 3.443828 7.157026 3.926119 2.177831 3.420431 1.095185 2.173486 5.747398 6.881910 7.497499 4.997198 5.255673 6.540339 7.864096 6.492306 7.841918 5.017360 2.515329 0.000000 6.166310 6.131331 2.600165 4.500467 6.835104 5.460792 6.414174 3.930393 6.889359 3.444712 3.452974 2.168567 2.195875 1.094136 3.834943 4.656065 7.889757 5.976655 5.680203 7.348168 7.638124 5.970378 7.402610 4.350960 4.363880 2.528681 0.000000 7.318493 8.348901 2.641134 3.173741 7.702268 7.506884 7.949872 6.315272 6.885534 4.996434 6.777161 4.018033 6.084083 4.693602 2.155888 1.103707 8.723322 8.258689 7.157827 8.897256 7.485790 5.849176 6.974906 4.977793 7.861210 6.781137 4.381495 0.000000 6.890406 8.252085 3.337476 2.630950 7.107152 7.421642 7.629819 6.517706 6.034179 5.138195 7.301393 4.604578 6.927854 5.644667 2.148460 1.099182 8.026877 8.229658 6.938596 8.528352 6.550876 5.101710 5.932745 4.747165 8.368853 7.788536 5.634560 1.802958 0.000000 6.695999 8.146056 2.637569 3.179796 7.285714 7.081296 7.834323 6.067168 6.499720 4.670586 6.772818 4.008127 6.318152 4.996253 2.155393 1.103687 8.209082 7.705635 7.245259 8.848914 7.250551 5.606829 6.337967 4.385420 7.861788 7.156063 4.941757 1.776453 1.803572 0.000000 0.7421743 0.3899228 0.2778472 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7115 LenP2D= 23646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.56D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.276421130515 -765.272647915460 0.003773215054 -765.461350791682 -0.188702876222 -764.981847394749 0.479503396933 -765.538578356141 -0.556730961392 -765.580751193717 -0.042172837575 -765.582509504610 -0.001758310893 -765.582564832063 -0.000055327453 -765.582572823023 -0.000007990961 -765.582575480560 -0.000002657537 -765.582613723723 -0.000038243163 -765.582614088879 -0.000000365156 -765.582614038694 0.000000050185 -765.582614136799 -0.000000098105 -765.582614141116 -0.000000004317 -765.582614141351 -0.000000000234 -765.582614141422 -0.000000000072 -765.582614141411 0.000000000011 -765.582614141 18 7.628736560275e+02 -4.037179968962e+03 1.385093353646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.12083207e-01 2.25275461e-01 4.12379341e-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 30 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003125464 0.005934740 -0.026269746 -0.010472166 -0.026838921 -0.000591525 0.014876151 -0.007519620 -0.003999023 -0.055821193 0.039314709 0.014889009 -0.007227470 0.010070216 0.001456408 0.002400253 -0.004363135 -0.006534324 -0.008233113 -0.002604534 0.008105144 -0.005729256 -0.000840569 -0.004432038 0.008857500 0.009252341 0.001035653 -0.001659590 0.005724143 -0.006280090 -0.005175079 -0.008144769 0.002271290 0.005450117 -0.003756578 0.002792647 0.001947108 -0.009743148 0.006052381 0.000388733 0.000047876 -0.000310733 0.046362269 -0.025083562 -0.011863608 0.014216634 0.017384378 -0.005252896 0.001574035 0.000197258 0.008104731 0.004187851 -0.001080720 0.001725488 0.000505031 0.007577906 0.004036281 -0.001206724 0.005127608 0.003841633 -0.004682405 0.003544926 0.005884384 -0.000493207 -0.003272692 0.002026760 -0.001945452 0.001825017 -0.001518221 -0.000037652 -0.004106272 0.000231551 -0.002244042 -0.001482103 0.000385722 0.001005358 -0.003168968 0.002005031 0.004404442 0.000635883 0.000390145 -0.001048646 -0.002144347 0.001686785 -0.001620981 -0.000227304 0.000519185 -0.001703968 -0.002259758 -0.000388024 0.055821193 0.011311324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.597500546398 -765.597527704421 -0.000027158023 -765.597527374767 0.000000329654 -765.597527872151 -0.000000497385 -765.597527893187 -0.000000021036 -765.597527906111 -0.000000012924 -765.597527907532 -0.000000001421 -765.597527907513 0.000000000018 -765.597527907537 -0.000000000024 -765.597527908 9 7.619839644941e+02 -3.998289636619e+03 1.366221396141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 V V -18.819149 -18.774293 -18.774183 -18.765888 -10.044866 -9.998692 -9.973584 -9.956492 -9.947752 -9.920210 -9.916492 -9.916192 -9.916136 -9.911098 -9.911031 -9.884971 -1.019661 -0.983437 -0.949762 -0.894924 -0.788999 -0.726296 -0.709130 -0.688823 -0.672601 -0.629245 -0.590772 -0.583977 -0.545587 -0.529634 -0.510807 -0.463592 -0.458381 -0.449070 -0.437939 -0.428059 -0.421791 -0.412499 -0.402032 -0.388442 -0.384151 -0.374614 -0.371318 -0.365379 -0.360538 -0.347106 -0.342243 -0.331536 -0.321361 -0.317047 -0.314602 -0.289753 -0.283765 -0.277962 -0.242812 -0.230937 -0.225335 -0.215620 -0.210314 -0.065146 -0.048124 -0.035428 0.046727 0.054215 0.062069 0.082343 0.090857 0.105906 0.114535 0.118171 0.121862 0.128332 0.132454 0.134081 0.141250 0.143564 0.151773 0.155498 0.161613 0.167138 0.168939 0.182778 0.189965 0.197424 0.204236 0.211299 0.219412 0.231374 0.235066 0.241602 0.247112 0.249935 0.262069 0.270764 0.275873 0.287461 0.296242 0.297881 0.308305 0.324474 0.329216 0.342831 0.352954 0.358694 0.360130 0.363388 0.368393 0.372246 0.380524 0.385003 0.388239 0.404501 0.417569 0.418927 0.430360 0.437739 0.453045 0.466043 0.480776 0.491663 0.504299 0.523934 0.541520 0.552618 0.575285 0.614104 0.618528 0.641880 0.663035 0.675139 0.689832 0.713042 0.732725 0.749852 0.777774 0.801001 0.837078 0.845470 0.857643 0.875991 0.883572 0.893649 0.924128 0.940855 0.954095 0.966416 0.975184 0.987241 1.008035 1.026229 1.037086 1.041803 1.055005 1.065247 1.078292 1.085198 1.101843 1.119360 1.133134 1.162271 1.220780 1.240353 1.259844 1.286977 1.294902 1.345666 1.396525 1.472206 1.650049 1.703603 1.714009 1.797705 22.287641 22.355280 22.464540 22.521794 22.543392 22.581625 22.596083 22.600257 22.642047 22.658397 22.692020 22.780479 41.511030 41.518204 41.523486 41.555144 29.115205 29.117432 29.116711 29.117340 15.958658 15.959511 15.956658 15.960198 15.957701 15.954017 15.955325 15.954798 15.955178 15.954325 15.953418 15.955944 2.506211 2.256840 2.812160 2.770018 1.553988 1.580079 1.600743 1.637912 1.647649 1.553365 1.708799 1.741770 1.554766 1.632956 1.612432 1.247708 1.300624 1.574772 1.465495 1.384812 1.763359 1.447061 1.617279 1.263962 1.362853 1.415685 1.318274 1.371759 1.510332 1.392705 1.485820 1.387823 1.458123 1.252963 1.859169 1.811354 2.077242 2.383777 2.083736 1.541843 1.856050 1.992095 2.253198 1.998737 1.522666 1.765074 2.077286 2.301787 2.121032 1.762298 1.446853 1.164375 1.520885 1.433416 1.360534 1.098842 1.489381 1.320889 1.605920 1.207969 1.370900 1.446766 1.535879 1.144266 1.637319 2.298501 1.584725 1.528565 0.895616 1.625739 1.452824 1.252959 1.593915 1.478590 1.384662 1.199254 1.579637 1.365438 1.411243 1.690223 1.446228 1.500869 1.719863 1.567110 1.714170 1.807326 1.738733 1.586368 2.160049 2.290300 1.627819 1.824477 1.768375 2.058596 1.970395 2.225138 2.068481 1.862965 2.164863 1.790224 1.846815 1.851633 1.978907 2.530960 2.353453 2.220319 2.213678 1.983072 2.141189 2.437933 2.906437 2.454479 2.542385 2.313767 2.204169 2.661362 2.354000 2.374036 2.501278 2.551803 2.750673 2.803032 2.787677 2.828237 2.881640 2.823005 2.903460 2.790297 2.883415 2.904385 2.934215 2.917229 2.985070 2.931680 2.911659 2.590605 2.867082 2.729905 3.028255 2.717785 2.946025 2.762121 2.699688 2.653300 2.735984 2.653573 2.843054 2.955281 2.853107 2.920202 2.878493 2.952064 5.042851 5.186631 5.326333 5.146916 57.406677 57.405559 57.411923 57.407650 57.406051 57.388291 57.397404 57.387994 57.389010 57.389097 57.399333 57.384259 105.849092 105.845170 105.842394 105.846053 7.619839644941D+02 PT2950.200S 2018-01-19T10:55:35.000+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 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.261625 -0.250023 -0.280501 -0.187304 -0.059277 -0.153533 -0.340101 0.386716 -0.707649 -0.474792 -0.402199 0.390958 -0.182491 -0.413966 0.241637 -0.769880 0.235653 0.251016 0.218537 0.225958 0.215971 0.243991 0.245855 0.312610 0.263834 0.233503 0.261081 0.256543 0.242565 0.256913 0.00000 -9.99869 -9.97358 -9.95649 -9.94775 -9.92021 -9.91649 -9.91619 -9.91614 -9.91110 -9.91103 -9.88497 -1.01966 -0.98344 -0.94976 -0.89492 -0.78900 -0.72630 -0.70913 -0.68882 -0.67260 -0.62924 -0.59077 -0.58398 -0.54559 -0.52963 -0.51081 -0.46359 -0.45838 -0.44907 -0.43794 -0.42806 -0.42179 -0.41250 -0.40203 -0.38844 -0.38415 -0.37461 -0.37132 -0.36538 -0.36054 -0.34711 -0.34224 -0.33154 -0.32136 -0.31705 -0.31460 -0.28975 -0.28376 -0.27796 -0.24281 -0.23094 -0.22534 -0.21562 -0.21031 -0.06515 -0.04812 -0.03543 0.04673 0.05422 0.06207 0.08234 0.09086 0.10591 0.11454 0.11817 0.12186 0.12833 0.13245 0.13408 0.14125 0.14356 0.15177 0.15550 0.16161 0.16714 0.16894 0.18278 0.18997 0.19742 0.20424 0.21130 0.21941 0.23137 0.23507 0.24160 0.24711 0.24993 0.26207 0.27076 0.27587 0.28746 0.29624 0.29788 0.30831 0.32447 0.32922 0.34283 0.35295 0.35869 0.36013 0.36339 0.36839 0.37225 0.38052 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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 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|30 H 1S|2S 1.13243 0.85930 0.94807 0.91929 1.29780 0.98170 1.11949 0.44336 0.21179 0.37564 1.13248 0.85925 0.95459 0.90959 1.24802 1.08254 1.05842 0.41072 0.33457 0.25899 1.13236 0.85932 0.94782 0.90054 1.18425 1.00687 1.23973 0.39008 0.16816 0.46574 1.13253 0.85915 0.97710 0.85824 1.10277 1.25906 1.01537 0.26488 0.40214 0.34684 1.17452 0.81407 0.75190 0.52192 0.91126 0.86078 0.75380 0.13696 0.03243 0.06309 1.17458 0.81385 0.75877 0.60715 0.88064 0.79340 0.80417 0.09412 0.10081 0.12239 1.17442 0.81413 0.74850 0.62005 0.97744 0.71622 0.89563 0.22410 0.05050 0.12758 1.17440 0.81392 0.75905 0.40089 0.89578 0.89834 0.79525 -0.14653 -0.13756 0.14955 1.17422 0.81432 0.72537 0.70143 0.92328 0.87468 0.92518 0.20112 0.14547 0.22355 1.17433 0.81395 0.75059 0.56501 0.89900 0.93435 0.79875 0.07242 0.22761 0.24344 1.17438 0.81406 0.75094 0.56874 0.92615 0.90286 0.78588 0.10224 0.15651 0.20259 1.17445 0.81399 0.77285 0.30974 0.85191 0.83497 0.84394 -0.04875 -0.09268 0.13558 1.17441 0.81415 0.75593 0.51616 0.91043 0.91057 0.78425 -0.04159 0.13374 0.23159 1.17437 0.81409 0.75140 0.56729 0.94428 0.88680 0.79155 0.17192 0.07729 0.21833 1.17472 0.81403 0.81436 0.24024 0.88559 0.78879 0.73821 0.06034 0.09341 0.14330 1.17417 0.81432 0.72736 0.71432 0.88318 0.92809 0.93522 0.16466 0.19384 0.20989 0.51827 0.25796 0.51633 0.23677 0.51255 0.27034 0.51482 0.25085 0.50751 0.28525 0.50652 0.22583 0.50854 0.25891 0.50663 0.18902 0.51359 0.23345 0.51535 0.25298 0.51151 0.23349 0.50256 0.24442 0.50531 0.24804 0.50213 0.24442 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 30 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.288878 -0.249169 -0.294859 -0.218081 -0.020740 -0.149878 -0.348575 0.396921 -0.708596 -0.479442 -0.384352 0.404001 -0.189664 -0.397297 0.247002 -0.745044 0.223765 0.246908 0.217106 0.234329 0.207242 0.267642 0.232548 0.304350 0.252966 0.231666 0.254998 0.253027 0.246651 0.253454 0.00000 7.05707273e-01 2.44960495e-01 2.89718973e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7937 0.6226 0.7364 2.0365 -83.0758 -87.7029 -95.1492 -1.0005 -3.8821 -1.9634 5.5668 0.9397 -6.5066 -1.0005 -3.8821 -1.9634 85.2318 -41.4058 32.3418 32.9499 36.8292 21.5948 15.7935 -4.8091 4.8177 -22.8260 -2904.0536 -1706.5960 -338.8190 -147.7921 82.1162 -130.0685 16.5968 92.2490 70.7737 -716.9199 -556.9232 -351.2876 25.6969 44.8761 -36.0889 0 -765.5975279 5.248E-9 2.147E-5 4.1388129,0.6986663,-4.8374792,-0.7438838,-2.8862808,-1.4597419 C01 [X(C12H14O4)] 0.7057073 0.2449605 0.289719 @ 0.000051813 0.000019930 -0.000034609 0.000031473 -0.000032702 -0.000025042 -0.000024693 -0.000039035 0.000006139 -0.000041038 0.000030648 0.000017159 -0.000021468 0.000024819 0.000034895 -0.000085031 0.000016302 0.000054967 -0.000003641 0.000028244 0.000019321 0.000029745 -0.000033546 0.000015786 -0.000001779 -0.000007030 -0.000044532 -0.000005567 -0.000003169 -0.000005604 -0.000022131 0.000025689 -0.000006359 0.000026036 0.000040476 -0.000014680 0.000030263 0.000016479 -0.000002326 -0.000016863 -0.000020093 -0.000001558 0.000056678 -0.000012524 -0.000014264 -0.000001290 -0.000000881 -0.000018248 0.000003099 -0.000014455 0.000000099 -0.000006042 -0.000005061 0.000010202 0.000001763 0.000000058 -0.000004045 -0.000000110 -0.000005774 0.000000212 0.000002641 -0.000004556 0.000013073 0.000005699 -0.000008189 -0.000004465 -0.000000284 0.000008191 0.000010458 -0.000005079 -0.000005651 0.000000371 0.000005114 -0.000003387 0.000011390 -0.000002543 0.000000206 0.000003777 0.000005566 -0.000001590 0.000000127 -0.000002736 -0.000003689 -0.000003390 -0.000007840 -0.000004110 -0.000009134 -0.000001752 -0.000005601 -0.000009718 208.12599999999992 AuxInfo=1/0/N:9,16,13,11,14,10,7,5,15,8,12,6,4,2,1,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:30OOOO1CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s2s5;s6;s5;s8;s8;s3s10;s11;s12s13;s3s4;s15;s5;s6;s7;s7;s9;s9;s9;s10;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000241298 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:9,16,13,11,14,10,7,5,15,8,12,6,4,2,1,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:30OOOO1CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s2s5;s6;s5;s8;s8;s3s10;s11;s12s13;s3s4;s15;s5;s6;s7;s7;s9;s9;s9;s10;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31105.inp" -scrdir="/scratch/" chk=000241298-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 000241298 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000325 0.000064 0.100956 0.031573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.312656e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1104.4867322936 188 440 188 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 30 30 30 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 0 208.12599999999992 AuxInfo=1/0/N:9,16,13,11,14,10,7,5,15,8,12,6,4,2,1,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:30OOOO1CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s2s5;s6;s5;s8;s8;s3s10;s11;s12s13;s3s4;s15;s5;s6;s7;s7;s9;s9;s9;s10;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353973 0.000000 5.104506 5.995315 0.000000 4.544021 5.675173 2.355690 0.000000 1.505413 2.385096 5.752485 4.637763 0.000000 1.467748 1.475621 5.043997 4.997121 2.404280 0.000000 2.397018 1.481640 5.895977 5.012993 1.549083 2.323267 0.000000 2.484888 2.480415 3.761390 4.200225 3.358711 1.530653 3.081455 0.000000 2.488540 3.723625 5.371814 3.725257 1.529533 3.568250 2.598206 4.061557 0.000000 2.804140 3.603429 2.487664 2.960517 3.640065 2.556558 3.738799 1.411417 3.810661 0.000000 3.797124 3.018344 4.236133 5.103855 4.539119 2.544987 3.866122 1.417385 5.311181 2.450449 0.000000 4.209912 4.746010 1.434652 2.865402 4.933590 3.841248 4.858005 2.429412 4.904999 1.409185 2.803232 0.000000 4.932180 4.343478 3.710606 5.050943 5.641975 3.846454 4.981041 2.450667 6.152977 2.830954 1.411862 2.426980 0.000000 5.109973 5.070974 2.410666 4.071495 5.815778 4.366886 5.408572 2.836524 5.989002 2.462683 2.451765 1.407977 1.413705 0.000000 5.182149 6.312806 1.418313 1.246114 5.557880 5.462177 5.886114 4.421915 4.815159 3.059642 5.153239 2.483985 4.829362 3.619400 0.000000 6.545944 7.810715 2.385357 2.469364 6.941117 6.903363 7.364911 5.856860 6.065623 4.470866 6.530005 3.753510 6.051672 4.720214 1.511531 0.000000 2.100833 2.856788 6.796537 5.642225 1.106731 3.039302 2.196540 4.256632 2.185619 4.644813 5.392522 5.981910 6.590096 6.850905 6.577229 7.914850 0.000000 2.103586 2.071793 5.715956 5.924346 3.220982 1.104002 3.226113 2.200591 4.483245 3.283271 2.898960 4.497914 4.233153 4.898866 6.269856 7.652477 3.583894 0.000000 2.925479 2.139601 5.231545 4.314437 2.205044 2.748442 1.108274 2.928555 2.687153 3.364822 3.595429 4.251946 4.465734 4.753781 5.187781 6.667117 3.089885 3.786647 0.000000 3.317107 2.084720 6.933969 5.923490 2.233571 3.255134 1.100052 4.108426 3.200125 4.828702 4.729798 5.902547 5.848950 6.369678 6.865335 8.328983 2.439910 4.000067 1.814158 0.000000 3.451086 4.258489 6.193326 4.331067 2.174126 4.419511 2.905583 4.947882 1.106657 4.765764 6.089216 5.766059 6.913076 6.778833 5.517316 6.709217 2.532311 5.345370 2.954188 3.156058 0.000000 2.772173 3.892672 4.400781 2.678269 2.190284 3.600753 2.843702 3.654187 1.103742 3.137870 4.845506 4.034042 5.478465 5.144343 3.796422 5.086629 3.110816 4.615601 2.512323 3.616281 1.795870 0.000000 2.733829 4.481122 5.597950 3.936449 2.175264 4.069091 3.541317 4.611249 1.103708 4.196831 5.963546 5.305785 6.792324 6.520780 4.949637 6.041595 2.519529 4.836698 3.736887 4.141883 1.786143 1.788923 0.000000 2.393764 3.864456 2.761247 2.589685 3.215574 2.748542 3.751311 2.165129 3.135845 1.091463 3.434160 2.190866 3.922236 3.457111 2.893884 4.243392 4.167937 3.489935 3.508937 4.836082 4.169195 2.532015 3.303234 0.000000 4.163341 2.833983 5.331307 6.096594 4.822626 2.733924 3.956531 2.177127 5.822884 3.439085 1.095356 3.898274 2.181405 3.445535 6.223369 7.617479 5.528344 2.840261 3.871382 4.640705 6.525617 5.512043 6.523929 4.331928 0.000000 5.916136 5.046114 4.582308 6.026036 6.583931 4.721636 5.774081 3.443828 7.157026 3.926119 2.177831 3.420431 1.095185 2.173486 5.747398 6.881911 7.497499 4.997197 5.255673 6.540339 7.864095 6.492306 7.841918 5.017359 2.515328 0.000000 6.166310 6.131332 2.600164 4.500467 6.835104 5.460793 6.414174 3.930393 6.889359 3.444712 3.452974 2.168567 2.195875 1.094136 3.834943 4.656065 7.889757 5.976654 5.680204 7.348168 7.638124 5.970378 7.402609 4.350960 4.363879 2.528682 0.000000 7.318493 8.348901 2.641134 3.173740 7.702268 7.506884 7.949871 6.315272 6.885534 4.996434 6.777161 4.018033 6.084083 4.693602 2.155887 1.103707 8.723321 8.258688 7.157827 8.897256 7.485789 5.849175 6.974906 4.977793 7.861210 6.781138 4.381495 0.000000 6.890407 8.252086 3.337476 2.630949 7.107152 7.421643 7.629819 6.517707 6.034179 5.138195 7.301393 4.604579 6.927854 5.644667 2.148460 1.099183 8.026877 8.229658 6.938597 8.528352 6.550875 5.101710 5.932745 4.747165 8.368853 7.788537 5.634560 1.802957 0.000000 6.695999 8.146056 2.637569 3.179796 7.285713 7.081295 7.834323 6.067168 6.499720 4.670585 6.772817 4.008127 6.318152 4.996252 2.155393 1.103687 8.209082 7.705634 7.245259 8.848914 7.250550 5.606828 6.337966 4.385419 7.861788 7.156063 4.941756 1.776453 1.803573 0.000000 C12H14O4 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 0 208.12599999999992 AuxInfo=1/0/N:9,16,13,11,14,10,7,5,15,8,12,6,4,2,1,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:30OOOO1CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s2s5;s6;s5;s8;s8;s3s10;s11;s12s13;s3s4;s15;s5;s6;s7;s7;s9;s9;s9;s10;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7421742 0.3899227 0.2778472 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= 7750 NPrTT= 39718 LenC2= 7115 LenP2D= 23646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.56D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.297141776664 -765.237284412524 0.059857364140 -765.449523326118 -0.212238913594 -765.509492170918 -0.059968844800 -765.591659452144 -0.082167281226 -765.596688257986 -0.005028805842 -765.597158814531 -0.000470556545 -765.597272082384 -0.000113267854 -765.597281580276 -0.000009497892 -765.597441930152 -0.000160349876 -765.597442134049 -0.000000203898 -765.597442282401 -0.000000148352 -765.597442414651 -0.000000132250 -765.597442464281 -0.000000049630 -765.597442465948 -0.000000001668 -765.597442466063 -0.000000000115 -765.597442466104 -0.000000000041 -765.597442466 17 7.619844735719e+02 -3.998290792855e+03 1.366222144523e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208692. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 2.49D+02 6.91D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 1.11D+02 2.14D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 4.67D-01 5.74D-02. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 1.33D-04 8.84D-04. 65 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 2.19D-08 1.14D-05. 4 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 1.74D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 5.50D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.674 -4.161 157.703 -0.332 -5.260 91.036 283.914 -3.360 282.269 -0.146 -15.702 159.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1714.300S 2018-01-19T11:02:56.000+01:00 -18.81914 -18.77425 -18.77417 -18.76586 -10.04485 -9.99868 -9.97358 -9.95650 -9.94774 -9.92019 -9.91648 -9.91619 -9.91613 -9.91108 -9.91102 -9.88498 -1.01965 -0.98342 -0.94975 -0.89491 -0.78899 -0.72630 -0.70913 -0.68882 -0.67260 -0.62925 -0.59077 -0.58397 -0.54558 -0.52963 -0.51080 -0.46358 -0.45837 -0.44907 -0.43793 -0.42805 -0.42179 -0.41249 -0.40203 -0.38844 -0.38415 -0.37461 -0.37131 -0.36538 -0.36053 -0.34711 -0.34224 -0.33153 -0.32136 -0.31705 -0.31459 -0.28975 -0.28376 -0.27795 -0.24280 -0.23093 -0.22532 -0.21561 -0.21030 -0.06513 -0.04811 -0.03542 0.04673 0.05422 0.06207 0.08236 0.09086 0.10594 0.11453 0.11818 0.12187 0.12834 0.13245 0.13408 0.14126 0.14357 0.15178 0.15551 0.16163 0.16714 0.16895 0.18279 0.18996 0.19743 0.20425 0.21131 0.21944 0.23139 0.23507 0.24166 0.24713 0.24996 0.26209 0.27081 0.27595 0.28745 0.29625 0.29789 0.30838 0.32456 0.32921 0.34288 0.35297 0.35869 0.36017 0.36342 0.36844 0.37227 0.38052 0.38503 0.38829 0.40455 0.41761 0.41894 0.43041 0.43777 0.45304 0.46605 0.48083 0.49166 0.50436 0.52393 0.54157 0.55260 0.57532 0.61415 0.61855 0.64191 0.66305 0.67515 0.68992 0.71307 0.73272 0.74988 0.77782 0.80101 0.83710 0.84549 0.85765 0.87600 0.88359 0.89365 0.92414 0.94086 0.95410 0.96642 0.97519 0.98725 1.00806 1.02624 1.03711 1.04181 1.05502 1.06525 1.07832 1.08521 1.10183 1.11937 1.13313 1.16223 1.22077 1.24039 1.25985 1.28698 1.29492 1.34569 1.39655 1.47225 1.65008 1.70362 1.71403 1.79773 22.28765 22.35529 22.46454 22.52181 22.54341 22.58163 22.59609 22.60026 22.64205 22.65840 22.69203 22.78049 41.51104 41.51823 41.52350 41.55517 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 30 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.289030 -0.249291 -0.294841 -0.218160 -0.020689 -0.149623 -0.348500 0.396945 -0.708804 -0.479116 -0.384362 0.403744 -0.189747 -0.397224 0.247152 -0.745047 0.223801 0.246901 0.217036 0.234318 0.207289 0.267664 0.232606 0.304227 0.252957 0.231699 0.254976 0.253024 0.246643 0.253449 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 C C C C C C C C C C C C -0.289030 -0.249291 -0.294841 -0.218160 0.203112 0.097279 0.102854 0.396945 -0.001245 -0.174889 -0.131405 0.403744 0.041952 -0.142248 0.247152 0.008070 0.00000 7.12946837e-01 -5.14212176e-02 -3.61698032e-01 1.65674090e+02 -4.16115523e+00 1.57702529e+02 -3.31512815e-01 -5.25985453e+00 9.10360010e+01 -12.3287 -0.0006 -0.0006 -0.0005 4.1747 6.6240 24.0509 34.5680 51.3743 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 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|A|A|A 23.0999 34.5262 51.3722 57.9450 82.3926 96.8367 112.0221 187.4769 203.4134 238.2130 256.5870 300.5644 318.2309 329.9578 355.8631 420.5922 440.0202 455.4033 514.5674 532.7909 559.4517 596.1782 621.5789 658.0843 689.3536 708.6944 744.8525 771.1559 808.5669 845.2256 860.0784 883.6588 908.1744 914.3563 927.3404 953.4568 956.5022 980.1263 988.0034 995.1370 1015.7384 1039.9161 1060.9260 1082.7145 1127.4279 1131.2384 1137.6396 1172.3478 1174.6006 1193.7334 1218.7371 1243.0637 1281.3359 1298.9226 1303.3653 1306.7665 1353.6282 1384.1257 1390.2902 1397.4431 1428.6571 1452.3040 1452.9842 1466.0478 1471.0049 1471.8283 1487.1130 1598.6260 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