Gaussian 09 GINC-KIMIK2024 CBGUSER 000237452 EM64L-G09RevD.01 10-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 140.0951 0 1 AuxInfo=1/0/N:9,10,11,8,4,7,5,6,3,2,1/E:(1,2)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s3;s5;s5;s6;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10276.inp" -scrdir="/scratch/" chk=000237452.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 000237452 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 6 3 7 4 8 5 12 13 9 10 14 7 11 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4565 1.4449 1.4507 1.4425 1.5294 1.5173 1.5434 1.109 1.1102 1.5304 1.534 1.1222 1.5418 1.5203 1.1109 1.101 1.1017 1.0981 1.1017 1.0967 1.0979 1.0979 1.0926 1.101 1.0949 1.0942 1.0942 1.0973 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 3 3 1 1 1 2 2 4 3 3 3 5 5 12 4 4 4 9 9 10 1 1 1 7 7 11 2 2 2 6 6 16 3 3 3 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 6 7 2 4 8 4 8 8 5 12 13 12 13 13 9 10 14 10 14 14 7 11 15 11 15 15 6 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 111.4506 110.5818 105.5056 107.0553 106.4171 109.1356 109.8614 118.0824 117.148 107.7845 107.2866 109.9624 108.5631 105.4544 111.8455 112.0286 106.32 111.0545 107.8861 107.4018 104.0095 109.0522 103.9504 113.9461 113.2216 111.7722 105.4636 105.0022 107.225 114.8101 113.2347 110.3511 110.5081 111.8522 110.9326 108.0674 107.6088 107.7092 111.8096 111.0476 111.8324 105.5736 107.948 108.3552 111.3207 111.1648 111.676 107.3023 107.4838 107.6799 111.9714 111.7884 110.2872 108.1174 107.9771 106.468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 6 6 6 3 3 3 7 7 7 3 3 3 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 4 4 4 3 3 3 12 12 12 13 13 13 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 1 1 1 11 11 11 15 15 15 1 1 1 7 7 7 15 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 2 4 8 7 11 15 1 4 8 6 16 17 5 12 13 5 12 13 5 12 13 18 19 20 18 19 20 18 19 20 9 10 14 9 10 14 9 10 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 16 17 2 16 17 2 16 17 27 28 29 27 28 29 27 28 29 4.4467 -111.7176 121.1459 -13.4194 108.5001 -132.1509 7.3888 122.1247 -106.9461 -15.4344 -137.094 105.5166 -178.6636 -54.0937 59.042 67.6061 -167.824 -54.6883 -58.7452 65.8247 178.9603 32.3468 152.7949 -86.9207 146.0974 -93.4545 26.8299 -87.9028 32.5453 152.8297 -43.6638 81.7681 -161.1903 -167.1306 -41.6986 75.3429 77.9689 -156.5991 -39.5576 67.4037 -50.2313 -171.4066 -58.5634 -176.1984 62.6263 -176.0134 66.3516 -54.8237 -61.8964 178.5348 58.2478 63.9688 -55.6 -175.8869 -178.2865 62.1447 -58.1423 17.205 132.278 -99.7398 -101.4103 13.6627 141.6448 129.3794 -115.5476 12.4345 171.0205 -67.4867 50.7585 -73.2831 48.2096 166.4548 56.6535 178.1462 -63.6086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 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= 5253 NPrTT= 25936 LenC2= 5082 LenP2D= 17636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.88D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00254 0.00325 0.00368 0.00492 0.00521 0.00646 0.00794 0.03129 0.03618 0.03917 0.04613 0.04712 0.04846 0.04930 0.05013 0.05172 0.05353 0.05496 0.05554 0.05579 0.05645 0.05692 0.05735 0.05771 0.05977 0.07385 0.08841 0.09629 0.09749 0.10930 0.11176 0.13308 0.14392 0.15229 0.15576 0.15661 0.15936 0.16000 0.16003 0.16006 0.16017 0.16045 0.16069 0.16106 0.16159 0.16485 0.18297 0.18416 0.19695 0.22615 0.26377 0.26865 0.28990 0.29178 0.29586 0.30468 0.31118 0.31388 0.32329 0.32491 0.32632 0.32735 0.33407 0.33535 0.33707 0.33778 0.33815 0.33939 0.33964 0.33999 0.34081 0.34127 0.34286 0.34317 0.34472 0.34749 0.35807 0.37282 0.37969 0.40430 RFO step: Lambda=-5.91755901D-08. 1 2 0.00089063 0.00000042 0.00000586 0.00000585 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 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 A55 A56 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 D74 D75 2.83966 2.81731 2.80344 2.78891 2.91234 2.90093 2.94663 2.09304 2.09113 2.92472 2.93078 2.10071 2.92545 2.89980 2.08996 2.08139 2.09464 2.08473 2.08334 2.08572 2.08728 2.08693 2.09105 2.08593 2.09084 2.09124 2.09172 2.08742 2.08518 1.90314 1.85093 1.82976 1.86392 1.87868 1.90249 1.93144 2.04411 2.10047 1.85594 1.83691 1.89708 1.89884 1.86122 1.98480 1.98913 1.81651 1.94373 1.86579 1.84922 1.80073 1.92475 1.85894 1.99157 1.94790 1.93119 1.80821 1.86517 1.93656 1.98309 1.94760 1.91885 1.92422 1.93348 1.92023 1.90238 1.88644 1.89619 1.94771 1.94169 1.92440 1.86518 1.88789 1.89475 1.95910 1.92267 1.94195 1.87331 1.88275 1.88092 1.93369 1.92939 1.92079 1.89608 1.89096 1.89190 -0.13469 -2.15203 1.92233 -0.25149 1.88231 -2.30459 0.49177 2.48215 -1.52902 -0.64944 -2.74866 1.44271 -3.03199 -0.86841 1.10214 1.28317 -2.83644 -0.86588 -0.92577 1.23781 -3.07482 1.15972 -3.01618 -0.91925 -3.13337 -1.02609 1.07084 -0.93872 1.16856 -3.01770 -0.87805 1.37543 -2.90177 -3.02193 -0.76845 1.23754 1.24097 -2.78873 -0.78274 1.16128 -0.92019 -3.02339 -1.11500 3.08673 0.98353 -3.12733 1.07439 -1.02881 -1.24186 2.95490 0.87000 1.03216 -1.05427 -3.13916 3.05470 0.96827 -1.11662 0.54589 2.56301 -1.53871 -1.54245 0.47466 2.65613 2.53544 -1.73063 0.45083 2.99403 -1.18622 0.90313 -1.27214 0.83080 2.92014 0.94185 3.04479 -1.14906 0.00000 -0.00001 0.00008 -0.00003 -0.00004 -0.00004 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0.00065 0.00050 -0.00062 -0.00080 -0.00076 -0.00019 -0.00016 -0.00002 -0.00021 -0.00060 -0.00059 0.00044 0.00042 0.00039 0.00059 0.00057 0.00054 0.00047 0.00045 0.00042 -0.00105 -0.00115 -0.00085 -0.00124 -0.00134 -0.00105 -0.00121 -0.00131 -0.00102 0.00055 0.00034 0.00045 0.00045 0.00024 0.00035 0.00059 0.00038 0.00049 0.00012 0.00013 0.00010 0.00035 0.00037 0.00033 0.00029 0.00031 0.00027 0.00044 0.00045 0.00033 0.00031 0.00032 0.00020 0.00032 0.00033 0.00020 0.00050 0.00063 0.00065 0.00054 0.00066 0.00068 0.00040 0.00053 0.00055 -0.00009 -0.00013 -0.00011 -0.00029 -0.00033 -0.00031 -0.00005 -0.00009 -0.00007 -0.00001 -0.00001 0.00012 -0.00006 -0.00009 -0.00011 0.00002 0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00005 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00005 -0.00018 0.00004 -0.00010 0.00005 -0.00018 0.00001 0.00017 0.00007 -0.00004 -0.00013 0.00001 0.00005 0.00003 0.00000 0.00000 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0.00026 0.00041 0.00031 0.00033 0.00023 0.00029 0.00022 0.00039 0.00045 0.00038 0.00034 0.00040 0.00034 0.00113 0.00110 0.00100 0.00107 0.00104 0.00094 0.00109 0.00106 0.00096 0.00052 0.00056 0.00055 0.00070 0.00074 0.00073 0.00041 0.00045 0.00044 -0.00020 -0.00021 -0.00022 -0.00047 -0.00049 -0.00050 -0.00015 -0.00017 -0.00018 2.83967 2.81727 2.80382 2.78876 2.91216 2.90074 2.94664 2.09306 2.09114 2.92477 2.93076 2.10067 2.92553 2.89985 2.08992 2.08134 2.09470 2.08478 2.08331 2.08570 2.08728 2.08692 2.09104 2.08590 2.09083 2.09125 2.09171 2.08740 2.08518 1.90320 1.85076 1.82967 1.86395 1.87861 1.90220 1.93152 2.04439 2.10063 1.85602 1.83676 1.89695 1.89890 1.86119 1.98486 1.98899 1.81658 1.94372 1.86580 1.84926 1.80059 1.92475 1.85883 1.99142 1.94812 1.93136 1.80823 1.86508 1.93663 1.98336 1.94735 1.91883 1.92392 1.93384 1.92035 1.90235 1.88632 1.89616 1.94770 1.94167 1.92439 1.86515 1.88789 1.89481 1.95903 1.92279 1.94196 1.87331 1.88269 1.88094 1.93372 1.92924 1.92086 1.89613 1.89093 1.89193 -0.13452 -2.15150 1.92253 -0.25186 1.88167 -2.30510 0.49190 2.48215 -1.52880 -0.64985 -2.74934 1.44207 -3.03138 -0.86779 1.10270 1.28401 -2.83558 -0.86510 -0.92503 1.23857 -3.07413 1.15858 -3.01732 -0.92013 -3.13461 -1.02733 1.06986 -0.94005 1.16723 -3.01876 -0.87760 1.37579 -2.90139 -3.02160 -0.76821 1.23780 1.24138 -2.78842 -0.78241 1.16151 -0.91990 -3.02317 -1.11460 3.08718 0.98391 -3.12699 1.07479 -1.02848 -1.24073 2.95600 0.87100 1.03323 -1.05323 -3.13822 3.05580 0.96934 -1.11566 0.54641 2.56357 -1.53816 -1.54175 0.47540 2.65686 2.53585 -1.73018 0.45127 2.99384 -1.18642 0.90290 -1.27262 0.83031 2.91964 0.94169 3.04462 -1.14924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.003699 0.000891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.089150e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 6 3 7 4 8 5 12 13 9 10 14 7 11 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.5027 1.4909 1.4835 1.4758 1.5411 1.5351 1.5593 1.1076 1.1066 1.5477 1.5509 1.1117 1.5481 1.5345 1.106 1.1014 1.1084 1.1032 1.1025 1.1037 1.1045 1.1044 1.1065 1.1038 1.1064 1.1066 1.1069 1.1046 1.1034 -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|-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 A55 A56 3 3 1 1 1 2 2 4 3 3 3 5 5 12 4 4 4 9 9 10 1 1 1 7 7 11 2 2 2 6 6 16 3 3 3 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 6 7 2 4 8 4 8 8 5 12 13 12 13 13 9 10 14 10 14 14 7 11 15 11 15 15 6 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 109.0416 106.0502 104.8376 106.7946 107.6402 109.0047 110.6632 117.1187 120.3482 106.3374 105.2474 108.6946 108.7955 106.64 113.7209 113.9689 104.0784 111.3676 106.9019 105.9525 103.1742 110.2803 106.5095 114.1085 111.6064 110.6491 103.6027 106.8664 110.9564 113.6228 111.5893 109.9419 110.2496 110.7803 110.0209 108.9984 108.0851 108.6437 111.5957 111.2504 110.2599 106.867 108.168 108.561 112.2482 110.161 111.2656 107.3327 107.8739 107.769 110.7924 110.5459 110.0533 108.6376 108.3438 108.3979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 6 6 6 3 3 3 7 7 7 3 3 3 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 4 4 4 3 3 3 12 12 12 13 13 13 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 1 1 1 11 11 11 15 15 15 1 1 1 7 7 7 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 2 4 8 7 11 15 1 4 8 6 16 17 5 12 13 5 12 13 5 12 13 18 19 20 18 19 20 18 19 20 9 10 14 9 10 14 9 10 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 16 17 2 16 17 2 16 17 27 28 29 27 28 29 27 28 -7.7174 -123.302 110.1416 -14.4092 107.8483 -132.0431 28.1761 142.2166 -87.6062 -37.2103 -157.4867 82.6614 -173.7202 -49.7565 63.148 73.5204 -162.5158 -49.6113 -53.0425 70.9213 -176.1742 66.4472 -172.8143 -52.6694 -179.5291 -58.7906 61.3544 -53.7849 66.9536 -172.9014 -50.3087 78.8064 -166.259 -173.1441 -44.029 70.9056 71.1025 -159.7824 -44.8478 66.5362 -52.7229 -173.2273 -63.8845 176.8564 56.352 -179.183 61.5579 -58.9465 -71.1531 169.3032 49.8476 59.1386 -60.4051 -179.8607 175.0216 55.4779 -63.9777 31.2772 146.8494 -88.1617 -88.376 27.1963 152.1851 145.2698 -99.1579 25.8309 171.5453 -67.9651 51.7453 -72.8884 47.6011 167.3116 53.9638 174.4533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:9,10,11,8,4,7,5,6,3,2,1/E:(1,2)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s3;s5;s5;s6;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314234 0.000000 1.456514 1.450696 0.000000 2.401468 2.428590 1.529367 0.000000 3.837750 3.109616 2.622018 1.543367 0.000000 1.444919 2.375715 2.397600 3.365015 4.715862 0.000000 2.354475 1.442524 2.378387 3.468989 4.432230 1.541801 0.000000 2.381741 2.429451 1.517263 2.612607 3.234194 3.431852 3.331764 0.000000 4.364268 2.764171 2.995459 2.545942 1.530380 4.904717 4.134659 3.537267 0.000000 4.557252 4.130409 3.354553 2.551699 1.534014 5.687183 5.495472 3.300449 2.526274 0.000000 2.415194 3.331211 3.355410 3.740910 5.116161 1.520279 2.567318 4.652607 5.435970 6.276291 0.000000 2.568600 3.363877 2.145913 1.109003 2.186449 3.778045 4.244687 2.901332 3.492646 2.670569 4.063234 0.000000 2.602269 2.602649 2.140195 1.110154 2.169176 3.175073 3.345107 3.517937 2.929927 3.462381 3.118148 1.765919 0.000000 4.536773 3.928024 3.510317 2.148156 1.122165 5.330498 5.134658 4.296488 2.157822 2.154554 5.433925 2.585311 2.326621 0.000000 2.023830 3.219758 3.162841 4.292468 5.662491 1.110915 2.227547 3.831434 5.856350 6.483447 2.190495 4.564001 4.218081 6.342637 0.000000 3.223155 2.028636 3.177697 3.940037 4.756866 2.239198 1.101016 4.285746 4.285489 6.006202 2.664497 4.812811 3.551167 5.288689 2.980534 0.000000 2.980202 2.058091 2.984784 4.296961 5.154709 2.220579 1.101667 3.485178 4.709017 6.048372 3.447789 5.039420 4.345871 5.972909 2.424464 1.808195 0.000000 2.436134 3.314262 2.162276 3.106677 3.924093 3.659993 3.962818 1.098137 4.500553 3.786009 4.848714 3.009036 4.002084 4.902614 3.843128 4.986849 4.093852 0.000000 3.318075 2.988766 2.181793 2.747389 2.828023 4.407348 4.153967 1.101710 3.134547 2.498817 5.516170 3.025188 3.791050 3.922088 4.902773 4.990878 4.335121 1.780475 0.000000 2.869354 2.487145 2.166509 3.498678 4.035795 3.548146 3.160309 1.096684 3.966662 4.163351 4.948361 3.933911 4.276037 5.126285 3.771000 4.145890 2.965210 1.771234 1.775255 0.000000 4.200929 2.428168 2.770676 2.877842 2.189937 4.731753 3.821570 2.941107 1.097872 2.786265 5.547178 3.803558 3.455736 3.092394 5.552420 4.142813 4.161440 3.993574 2.527337 3.141769 0.000000 4.284528 2.473036 3.097547 2.732949 2.180431 4.516873 3.629915 3.983351 1.097888 3.486570 4.874481 3.800181 2.712288 2.542115 5.530678 3.528614 4.304865 4.960011 3.852952 4.307856 1.748683 0.000000 5.446958 3.810397 4.066617 3.501329 2.186221 5.987364 5.155606 4.460461 1.092613 2.816414 6.465566 4.344409 3.848773 2.475033 6.941977 5.215708 5.679036 5.410228 3.877791 4.852698 1.771558 1.776138 0.000000 4.340326 3.928006 3.115534 2.834160 2.189405 5.506648 5.270001 2.590293 2.824329 1.100979 6.340405 2.970308 3.888708 3.089757 6.169546 5.928117 5.644463 3.066522 1.605489 3.361707 2.638296 3.808203 3.234705 0.000000 5.593502 4.890611 4.318239 3.507294 2.182849 6.651290 6.307261 4.210692 2.753295 1.094896 7.217668 3.706742 4.300948 2.509456 7.476819 6.727187 6.824943 4.762309 3.290252 4.951158 3.080797 3.786131 2.598791 1.768612 0.000000 4.726472 4.796769 3.775080 2.808061 2.188719 5.982722 6.057256 3.738854 3.487238 1.094222 6.455179 2.480008 3.675220 2.490233 6.734101 6.612978 6.670769 3.936989 3.059225 4.730198 3.813904 4.339581 3.801951 1.770129 1.767432 0.000000 3.376247 4.008890 4.293585 4.761370 6.064071 2.180186 2.953455 5.543878 6.218897 7.284145 1.094175 5.147166 4.081303 6.355087 2.535095 2.778990 3.673245 5.769707 6.441711 5.690204 6.301536 5.534927 7.219937 7.332815 8.192421 7.514755 0.000000 2.755755 3.173509 3.284696 3.279942 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0.00264 -0.21514 -0.36274 0.13409 -0.32730 -0.18982 0.36268 0.34959 0.46797 -0.26882 -0.25104 -0.80379 -0.64090 0.32921 -0.32759 0.33881 0.83543 -0.22539 0.25509 0.40409 0.27940 0.99578 -0.11479 0.28157 0.61445 -0.74961 -1.27143 -0.77243 0.39383 -0.95959 0.09857 0.29622 -0.19694 0.07539 -0.94338 -0.09265 0.13569 0.49012 -0.30032 -0.02663 -0.06516 0.01984 -0.03446 -0.19858 -0.05638 -0.06337 -0.03630 0.04173 -0.08251 -0.09656 0.00485 0.04483 0.02089 0.00002 0.01630 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13234 0.85935 0.94016 0.91929 0.94740 1.24400 1.24640 0.14632 0.41101 0.44390 1.13232 0.85937 0.94026 0.91184 1.01118 1.22343 1.20793 0.23421 0.37760 0.37752 1.17465 0.81379 0.77534 0.40706 0.80239 0.83898 0.79619 -0.04346 0.04247 0.02118 1.17429 0.81408 0.72683 0.62927 0.88423 0.90651 0.87923 0.06686 0.18957 0.15855 1.17433 0.81419 0.72492 0.53706 0.85302 0.87475 0.88447 0.04156 0.06624 0.05662 1.17444 0.81406 0.75239 0.51563 0.81510 0.87157 0.86991 0.07992 0.11268 0.04066 1.17440 0.81413 0.75044 0.60500 0.70253 0.96413 0.93722 0.06015 0.19811 0.14543 1.17419 0.81419 0.72679 0.69326 0.93288 0.88800 0.92155 0.21489 0.17486 0.21960 1.17422 0.81428 0.72607 0.69102 0.92903 0.91500 0.87816 0.19323 0.22991 0.14890 1.17424 0.81427 0.72660 0.68566 0.90262 0.89464 0.92025 0.19069 0.17214 0.23135 1.17422 0.81429 0.73046 0.67215 0.92339 0.90542 0.90039 0.21454 0.18930 0.18486 0.51038 0.27876 0.51290 0.27728 0.51337 0.29472 0.51660 0.25368 0.51671 0.26108 0.51962 0.27251 0.50846 0.24982 0.51524 0.27078 0.51125 0.25577 0.51401 0.25848 0.51247 0.25952 0.51789 0.28358 0.51855 0.27464 0.51571 0.26708 0.51658 0.26692 0.51343 0.27442 0.51286 0.26361 0.51042 0.25051 1.2276 0.4455 -0.0767 1.3082 -63.8009 -70.0476 -70.4248 2.4964 -3.0478 2.6629 4.2902 -1.9565 -2.3337 2.4964 -3.0478 2.6629 32.9249 -2.8193 9.5211 5.4355 2.9436 -1.1245 7.4875 -3.4649 1.5650 0.5530 -1741.2519 -470.7009 -421.0502 -25.9170 -16.5339 -9.4317 -3.6657 -24.2031 0.0160 -378.0826 -363.5894 -149.4535 -0.8348 -11.9033 -2.9018 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 0 140.0951 AuxInfo=1/0/N:9,10,11,8,4,7,5,6,3,2,1/E:(1,2)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s3;s5;s5;s6;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366560 0.000000 1.502683 1.483514 0.000000 2.443658 2.462719 1.541141 0.000000 3.919653 3.258079 2.689765 1.559289 0.000000 1.490856 2.376824 2.437728 3.517436 4.914014 0.000000 2.381437 1.475827 2.364220 3.623528 4.667549 1.548083 0.000000 2.452079 2.482861 1.535105 2.624597 3.261904 3.401401 3.134519 0.000000 4.587556 3.056076 3.183462 2.601616 1.547697 5.219871 4.523582 3.692411 0.000000 4.644185 4.302238 3.443019 2.607971 1.550903 5.846458 5.634153 3.348950 2.559255 0.000000 2.482596 3.204043 3.414379 3.976951 5.383771 1.534507 2.586876 4.686100 5.707868 6.545853 0.000000 2.540364 3.375940 2.135924 1.107588 2.182946 3.870687 4.323456 2.926126 3.535004 2.728500 4.303646 0.000000 2.637845 2.554800 2.120527 1.106580 2.183523 3.375610 3.583879 3.511167 2.930404 3.517581 3.405237 1.775728 0.000000 4.559376 4.056234 3.538504 2.123779 1.111650 5.531816 5.429545 4.292753 2.152102 2.142137 5.731864 2.509219 2.331947 0.000000 2.093540 3.292477 3.229290 4.426666 5.839850 1.105960 2.209209 3.831194 6.189391 6.614362 2.185133 4.626428 4.396942 6.506505 0.000000 3.317183 2.081936 3.283978 4.326609 5.259958 2.230741 1.101425 4.157349 4.889426 6.382112 2.703791 5.123457 4.063760 5.920107 2.854825 0.000000 2.888567 2.139358 2.817185 4.272494 5.210306 2.210873 1.108436 3.025978 5.014056 5.944399 3.499751 4.905725 4.455484 6.100702 2.407570 1.809573 0.000000 2.750497 3.439032 2.178502 2.852488 3.478467 3.979532 4.051277 1.103193 4.266044 3.201292 5.198203 2.733550 3.846800 4.410512 4.294655 5.111281 3.965932 0.000000 3.422584 2.740008 2.184678 2.957588 3.051762 4.249010 3.647719 1.102454 3.164757 2.964990 5.472397 3.441524 3.883335 4.157885 4.762186 4.534886 3.486114 1.795633 0.000000 2.633264 2.749259 2.175978 3.552594 4.310157 3.220524 2.882063 1.103715 4.566782 4.433795 4.686621 3.848049 4.292959 5.339193 3.375228 3.925600 2.421622 1.786389 1.792085 0.000000 4.446201 2.687392 2.964288 2.930750 2.207659 4.985405 4.072519 3.138235 1.104543 2.860380 5.721975 3.879376 3.429439 3.091474 5.854960 4.494708 4.349519 3.874281 2.426151 3.869658 0.000000 4.601661 2.863313 3.362300 2.819448 2.203169 4.973665 4.242600 4.213787 1.104357 3.525535 5.222343 3.857105 2.726485 2.511187 6.015939 4.385016 4.902153 4.902362 3.855985 4.973942 1.774113 0.000000 5.661747 4.136853 4.247071 3.550031 2.192223 6.326382 5.592611 4.592962 1.106533 2.780616 6.780890 4.359777 3.873645 2.480040 7.292025 5.906613 6.034857 5.073533 3.915432 5.486022 1.790702 1.794989 0.000000 4.574253 4.147928 3.311132 2.984171 2.218124 5.732386 5.383348 2.754268 2.832881 1.103827 6.660116 3.175933 4.012187 3.087818 6.390553 6.200287 5.491352 2.636167 2.169924 3.752970 2.691134 3.863611 3.130218 0.000000 5.711997 5.147643 4.459101 3.549640 2.193699 6.860787 6.544350 4.352391 2.812163 1.106423 7.497097 3.719398 4.321762 2.443462 7.666657 7.210914 6.856804 4.241349 3.800820 5.409689 3.231165 3.811670 2.578043 1.780535 0.000000 4.658119 4.859151 3.738048 2.807954 2.207922 6.013062 6.073188 3.643545 3.527729 1.106638 6.667929 2.470164 3.717648 2.517228 6.703777 6.900056 6.400884 3.176315 3.534097 4.715442 3.870791 4.382471 3.804326 1.786874 1.787779 0.000000 3.444302 3.879278 4.342383 5.014109 6.361682 2.187650 2.959642 5.524920 6.522327 7.558181 1.106888 5.399711 4.414007 6.719131 2.500470 2.737706 3.761567 6.114927 6.276861 5.370093 6.469815 5.942974 7.584502 7.623350 8.491662 7.734964 0.000000 2.808657 2.936096 3.316486 3.550571 4.801525 2.182813 2.760634 4.764809 5.026531 6.121920 1.104617 4.039461 2.758662 5.025240 3.101300 2.715776 3.832304 5.336292 5.395312 4.967056 5.190744 4.410012 6.049839 6.362416 6.980668 6.330483 1.796351 0.000000 2.671721 4.010185 3.856803 4.211085 5.703100 2.175651 3.522354 5.092510 6.279508 6.776083 1.103428 4.263024 3.644463 5.941591 2.563289 3.782623 4.351763 5.390631 5.980344 5.155507 6.391850 5.869265 7.334460 6.970829 7.753459 6.720024 1.792075 1.790843 0.000000 1.9966642 0.6482856 0.6334624 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= 146 146 146 146 146 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 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= 5253 NPrTT= 25936 LenC2= 5064 LenP2D= 17451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.08D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.203603293324 -503.298343562977 -0.094740269654 -503.500970804946 -0.202627241968 -503.504427731353 -0.003456926408 -503.507743765931 -0.003316034578 -503.507810444569 -0.000066678637 -503.507815289136 -0.000004844568 -503.507963604798 -0.000148315662 -503.507963889598 -0.000000284800 -503.507963984654 -0.000000095056 -503.507964073371 -0.000000088716 -503.507964076155 -0.000000002785 -503.507964076267 -0.000000000112 -503.507964076273 -0.000000000006 -503.507964076264 0.000000000009 -503.507964076 15 5.015352774641e+02 -2.592438213258e+03 8.783291974510e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.82981802e-01 1.75269906e-01 -3.01571191e-02 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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000260485 -0.018524465 0.013052192 -0.014026261 0.013875988 -0.006949673 -0.002400726 -0.004611270 0.004727848 -0.003056814 0.003647778 0.010350016 -0.003777235 0.004083538 0.006465359 0.012838106 0.000399487 0.000205326 0.006088063 0.000951550 -0.010909109 -0.012399435 -0.010611875 -0.004001123 0.001661833 0.005685810 -0.004485373 -0.004085198 -0.001772304 -0.001171818 0.004720706 0.002128549 0.006908741 -0.000749148 -0.000780050 -0.001374889 0.001513716 -0.002247728 -0.003132445 0.001845093 -0.005030796 -0.004341571 0.002655892 0.007779882 -0.002028021 0.008026626 0.000361262 0.000435919 0.007969728 -0.000973283 -0.002082500 -0.000311020 -0.001382109 0.004054301 0.005690333 -0.001771264 -0.003555390 0.003952326 0.001235279 -0.003304180 -0.000251450 -0.002762612 -0.002502973 0.001555583 0.003159278 -0.000054910 -0.009186419 0.002975833 -0.000285434 -0.005215415 0.000470499 0.001104259 -0.006561607 0.003053157 -0.001864861 -0.000268539 -0.003399448 0.007358456 0.006956032 0.003573516 -0.002575352 -0.004372601 0.003549808 -0.001911931 0.001448315 -0.003064012 0.001869137 0.018524465 0.005585462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -503.525097929989 -503.525149623346 -0.000051693358 -503.525149643348 -0.000000020002 -503.525202061006 -0.000052417658 -503.525201871566 0.000000189440 -503.525202370210 -0.000000498644 -503.525202408618 -0.000000038408 -503.525202412045 -0.000000003427 -503.525202412218 -0.000000000173 -503.525202412232 -0.000000000013 -503.525202412227 0.000000000005 -503.525202412 11 5.009300105365e+02 -2.564276630120e+03 8.646594862878e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.764912 -18.754933 -9.994970 -9.953789 -9.946646 -9.898028 -9.885842 -9.885180 -9.882243 -9.874797 -9.867170 -0.972057 -0.884460 -0.736685 -0.704695 -0.656680 -0.626572 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1.193645 1.229613 1.266351 1.284466 1.306104 1.327325 1.396756 1.478218 1.725631 1.828067 22.427705 22.506599 22.553503 22.581546 22.625262 22.635710 22.656692 22.669651 22.696422 41.549152 41.587900 29.117002 29.117190 15.962191 15.960123 15.957835 15.960433 15.956149 15.956316 15.954926 15.957089 15.957092 2.242460 2.758705 1.426876 1.443270 1.567348 1.384771 1.510565 1.350938 1.561311 1.602325 1.477257 1.182296 1.197895 1.276274 1.175247 1.168534 1.088083 1.139702 1.140397 1.206280 1.166347 1.338087 1.123843 1.233341 1.160754 1.141240 1.636696 1.312946 1.590743 1.638493 1.817717 2.266972 2.280948 1.896423 2.131604 1.246219 1.206718 1.476479 1.111546 1.046797 1.170407 1.296563 1.316221 1.380922 1.150778 1.170611 1.664630 1.048956 1.257235 1.046697 1.112618 1.304729 1.547320 1.352851 1.133375 1.248361 1.120658 1.498601 1.338247 1.300991 1.427773 1.205566 1.416182 1.549858 1.304919 1.364330 1.660324 1.788897 1.817836 1.746423 1.347319 1.891136 1.883084 1.732525 2.005852 2.523732 2.166265 1.809177 2.148821 2.274411 1.879400 2.133030 1.936636 1.977206 2.046195 2.180808 1.539474 1.898162 1.807727 2.257574 2.673734 2.667340 2.906452 2.965066 2.744653 2.963972 3.020055 2.881080 2.924489 3.046025 2.990740 2.896865 2.753127 2.916965 2.719274 2.656738 2.749691 2.680893 2.693644 2.691756 2.711114 2.701050 2.662725 2.862516 2.683054 2.754458 2.684667 2.781032 2.785239 2.809254 2.971098 3.095772 5.240613 5.392270 57.412793 57.419705 57.408338 57.392756 57.385264 57.385865 57.393083 57.388036 57.379343 105.842883 105.845790 5.009300105365D+02 PT1775.700S 2018-01-10T01:57:39.000+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 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.290164 -0.275676 0.371421 -0.429426 -0.027168 -0.046361 -0.351536 -0.760196 -0.699818 -0.712452 -0.709021 0.210859 0.209823 0.191906 0.229720 0.222210 0.207869 0.241720 0.213978 0.232976 0.227515 0.228013 0.198530 0.206817 0.217209 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1.11729 1.13021 1.14366 1.15822 1.16324 1.18103 1.19364 1.22961 1.26635 1.28447 1.30610 1.32732 1.39676 1.47822 1.72563 1.82807 22.42771 22.50660 22.55350 22.58155 22.62526 22.63571 22.65669 22.66965 22.69642 41.54915 41.58790 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 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 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6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13245 0.85927 0.94630 0.93762 0.92670 1.26209 1.20308 0.17177 0.43383 0.42805 1.13244 0.85927 0.94737 0.93325 1.00517 1.17049 1.22222 0.24696 0.36809 0.38744 1.17473 0.81377 0.77025 0.45607 0.79719 0.81092 0.79124 -0.02659 0.05276 0.02400 1.17430 0.81411 0.72727 0.63595 0.87238 0.91479 0.87590 0.04897 0.19944 0.16712 1.17436 0.81419 0.72409 0.55562 0.84574 0.86639 0.88586 0.05893 0.04569 0.04572 1.17450 0.81407 0.75124 0.52067 0.79683 0.88446 0.84924 0.07558 0.12207 0.04201 1.17442 0.81411 0.74802 0.61871 0.71308 0.95554 0.91895 0.07149 0.21741 0.12618 1.17422 0.81426 0.72790 0.68741 0.92552 0.88772 0.91076 0.20845 0.17440 0.20713 1.17426 0.81433 0.72500 0.69514 0.91917 0.90308 0.88089 0.19082 0.21732 0.16658 1.17427 0.81432 0.72513 0.69626 0.89583 0.88779 0.91653 0.18952 0.17104 0.24380 1.17425 0.81433 0.72903 0.67788 0.91466 0.89353 0.90471 0.20640 0.17733 0.19848 0.51037 0.27777 0.51187 0.27328 0.51724 0.29415 0.51782 0.26137 0.51435 0.25944 0.51605 0.28171 0.50853 0.26290 0.51023 0.27007 0.51093 0.26750 0.51137 0.27227 0.51076 0.26678 0.51161 0.29384 0.51435 0.26333 0.51117 0.27767 0.51173 0.27702 0.50869 0.28732 0.50857 0.26170 0.50856 0.25466 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 C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.301151 -0.272699 0.335668 -0.430220 -0.016597 -0.030676 -0.357919 -0.717777 -0.686590 -0.714491 -0.690590 0.211860 0.214857 0.188618 0.220808 0.226206 0.202240 0.228569 0.219703 0.221565 0.216357 0.222461 0.194555 0.222328 0.211156 0.211243 0.203992 0.229739 0.236784 0.00000 4.05408145e-01 1.01914599e-02 -2.12159536e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0304 0.0259 -0.5393 1.1633 -62.0394 -70.6932 -70.2840 1.8441 -3.7714 3.1170 5.6328 -3.0210 -2.6118 1.8441 -3.7714 3.1170 34.5591 -6.1165 3.4386 4.2112 2.4923 -3.8660 5.9048 -4.1038 0.4425 1.2196 -1884.3641 -476.1564 -410.5489 -23.4876 -19.7782 -5.7294 -6.0329 -18.1154 -4.1672 -405.5536 -387.3271 -148.1180 -3.0126 -14.8624 0.4953 0 -503.5252024 2.587E-9 2.861E-5 4.1878329,-2.2460121,-1.9418207,1.3710738,-2.8039126,2.3174124 C01 [X(C9H18O2)] 0.4054081 0.0101915 -0.2121595 @ 0.000009738 0.000005603 -0.000009613 0.000058940 0.000097131 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-0.000004087 -0.000000285 0.000007011 140.0951 AuxInfo=1/0/N:9,10,11,8,4,7,5,6,3,2,1/E:(1,2)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s3;s5;s5;s6;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000237452 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:9,10,11,8,4,7,5,6,3,2,1/E:(1,2)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s3;s5;s5;s6;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10983.inp" -scrdir="/scratch/" chk=000237452-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 000237452 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000360 0.000086 0.093169 0.032107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.668175e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 695.1619494977 146 336 146 44 44 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 0 140.0951 AuxInfo=1/0/N:9,10,11,8,4,7,5,6,3,2,1/E:(1,2)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s3;s5;s5;s6;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366560 0.000000 1.502684 1.483515 0.000000 2.443658 2.462718 1.541141 0.000000 3.919653 3.258079 2.689764 1.559289 0.000000 1.490855 2.376823 2.437728 3.517435 4.914014 0.000000 2.381436 1.475827 2.364220 3.623527 4.667549 1.548082 0.000000 2.452080 2.482861 1.535105 2.624596 3.261904 3.401401 3.134519 0.000000 4.587556 3.056076 3.183461 2.601616 1.547697 5.219870 4.523582 3.692410 0.000000 4.644186 4.302239 3.443019 2.607971 1.550903 5.846458 5.634153 3.348950 2.559255 0.000000 2.482595 3.204042 3.414380 3.976950 5.383771 1.534507 2.586875 4.686100 5.707868 6.545853 0.000000 2.540365 3.375940 2.135925 1.107588 2.182946 3.870687 4.323456 2.926126 3.535004 2.728500 4.303647 0.000000 2.637845 2.554800 2.120527 1.106580 2.183522 3.375609 3.583880 3.511167 2.930404 3.517581 3.405237 1.775728 0.000000 4.559376 4.056233 3.538503 2.123779 1.111650 5.531815 5.429545 4.292752 2.152102 2.142136 5.731864 2.509218 2.331947 0.000000 2.093540 3.292477 3.229291 4.426666 5.839850 1.105961 2.209209 3.831195 6.189390 6.614362 2.185133 4.626428 4.396942 6.506505 0.000000 3.317184 2.081936 3.283979 4.326609 5.259959 2.230742 1.101426 4.157350 4.889426 6.382113 2.703791 5.123458 4.063761 5.920107 2.854825 0.000000 2.888567 2.139358 2.817185 4.272493 5.210305 2.210874 1.108436 3.025977 5.014055 5.944399 3.499751 4.905725 4.455484 6.100701 2.407571 1.809574 0.000000 2.750498 3.439032 2.178501 2.852488 3.478467 3.979531 4.051277 1.103193 4.266043 3.201292 5.198203 2.733551 3.846801 4.410512 4.294655 5.111282 3.965932 0.000000 3.422585 2.740009 2.184678 2.957588 3.051762 4.249010 3.647720 1.102454 3.164756 2.964990 5.472398 3.441525 3.883335 4.157885 4.762186 4.534886 3.486114 1.795634 0.000000 2.633265 2.749260 2.175978 3.552594 4.310157 3.220525 2.882063 1.103716 4.566782 4.433796 4.686621 3.848050 4.292959 5.339193 3.375229 3.925601 2.421621 1.786390 1.792086 0.000000 4.446200 2.687392 2.964288 2.930749 2.207659 4.985405 4.072519 3.138234 1.104543 2.860380 5.721975 3.879376 3.429439 3.091473 5.854960 4.494708 4.349518 3.874281 2.426150 3.869658 0.000000 4.601662 2.863313 3.362300 2.819448 2.203170 4.973665 4.242601 4.213787 1.104357 3.525535 5.222344 3.857106 2.726486 2.511186 6.015939 4.385017 4.902154 4.902362 3.855985 4.973943 1.774114 0.000000 5.661747 4.136852 4.247070 3.550031 2.192223 6.326381 5.592611 4.592961 1.106533 2.780616 6.780890 4.359777 3.873644 2.480039 7.292025 5.906613 6.034856 5.073533 3.915431 5.486023 1.790702 1.794988 0.000000 4.574254 4.147929 3.311132 2.984172 2.218125 5.732386 5.383348 2.754267 2.832881 1.103827 6.660116 3.175933 4.012188 3.087818 6.390554 6.200287 5.491351 2.636167 2.169923 3.752970 2.691135 3.863611 3.130218 0.000000 5.711997 5.147644 4.459101 3.549640 2.193699 6.860786 6.544350 4.352390 2.812163 1.106422 7.497096 3.719398 4.321762 2.443462 7.666657 7.210915 6.856803 4.241348 3.800820 5.409689 3.231165 3.811670 2.578042 1.780534 0.000000 4.658119 4.859151 3.738048 2.807955 2.207921 6.013062 6.073188 3.643545 3.527729 1.106638 6.667929 2.470164 3.717648 2.517228 6.703777 6.900057 6.400884 3.176316 3.534097 4.715443 3.870791 4.382471 3.804326 1.786874 1.787778 0.000000 3.444301 3.879278 4.342383 5.014108 6.361681 2.187650 2.959641 5.524920 6.522326 7.558181 1.106888 5.399711 4.414007 6.719130 2.500470 2.737706 3.761567 6.114927 6.276862 5.370092 6.469814 5.942974 7.584501 7.623350 8.491661 7.734963 0.000000 2.808656 2.936095 3.316487 3.550570 4.801525 2.182812 2.760633 4.764809 5.026531 6.121921 1.104617 4.039461 2.758662 5.025240 3.101300 2.715776 3.832304 5.336292 5.395312 4.967056 5.190744 4.410012 6.049839 6.362416 6.980668 6.330483 1.796350 0.000000 2.671720 4.010184 3.856803 4.211085 5.703100 2.175650 3.522353 5.092510 6.279508 6.776083 1.103429 4.263023 3.644463 5.941590 2.563288 3.782623 4.351764 5.390630 5.980344 5.155507 6.391849 5.869265 7.334460 6.970829 7.753458 6.720024 1.792075 1.790843 0.000000 C9H18O2 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 0 140.0951 AuxInfo=1/0/N:9,10,11,8,4,7,5,6,3,2,1/E:(1,2)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s3;s5;s5;s6;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9966646 0.6482856 0.6334624 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= 5253 NPrTT= 25936 LenC2= 5064 LenP2D= 17451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.08D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.233200622786 -503.320747642945 -0.087547020159 -503.516039281831 -0.195291638887 -503.520664154021 -0.004624872189 -503.525044540834 -0.004380386813 -503.525116993671 -0.000072452837 -503.525121962259 -0.000004968588 -503.525159720105 -0.000037757846 -503.525160035062 -0.000000314957 -503.525160021625 0.000000013437 -503.525160049645 -0.000000028020 -503.525160050461 -0.000000000816 -503.525160050543 -0.000000000083 -503.525160050554 -0.000000000010 -503.525160050549 0.000000000005 -503.525160051 15 5.009301921981e+02 -2.564276912201e+03 8.646596104545e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179152. 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= 10731 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= 4.99D-15 1.11D-09 XBig12= 9.41D+01 1.66D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 8.74D+00 3.15D-01. 87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 1.34D-02 1.09D-02. 87 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 2.20D-06 2.01D-04. 35 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 7.46D-11 8.95D-07. 3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 3.85D-15 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.550 -3.205 93.412 1.951 0.144 91.973 171.201 -1.095 150.405 3.642 -5.132 152.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1187.200S 2018-01-10T02:02:51.000+01:00 -18.76493 -18.75491 -9.99497 -9.95379 -9.94665 -9.89802 -9.88584 -9.88518 -9.88224 -9.87479 -9.86718 -0.97206 -0.88445 -0.73668 -0.70469 -0.65668 -0.62657 -0.60937 -0.60189 -0.53855 -0.52092 -0.48186 -0.43936 -0.42380 -0.42102 -0.40379 -0.38177 -0.37893 -0.36199 -0.35818 -0.35211 -0.34613 -0.33455 -0.32726 -0.32426 -0.31709 -0.30825 -0.28273 -0.27705 -0.27518 -0.26827 -0.26215 -0.21239 -0.19976 0.04682 0.06228 0.08498 0.09799 0.10309 0.10738 0.11387 0.11723 0.12946 0.13278 0.14007 0.14453 0.14977 0.15790 0.15861 0.15987 0.16803 0.17660 0.18512 0.19164 0.19656 0.20234 0.20986 0.21649 0.22507 0.23065 0.23583 0.24640 0.25251 0.27706 0.28410 0.29293 0.29893 0.30664 0.31751 0.32975 0.33080 0.34242 0.35266 0.36174 0.36702 0.37864 0.38651 0.40688 0.42042 0.43291 0.44356 0.45153 0.47722 0.48209 0.49152 0.49616 0.52227 0.56625 0.63079 0.64380 0.70704 0.79320 0.83796 0.86634 0.87368 0.88901 0.93148 0.93503 0.94877 0.96801 0.97726 0.98444 1.00960 1.03999 1.04430 1.07268 1.07718 1.08128 1.09304 1.11729 1.13021 1.14365 1.15823 1.16324 1.18103 1.19364 1.22962 1.26635 1.28448 1.30612 1.32733 1.39676 1.47822 1.72563 1.82805 22.42771 22.50660 22.55351 22.58155 22.62526 22.63572 22.65669 22.66966 22.69643 41.54915 41.58791 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 C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.301118 -0.272679 0.335522 -0.430366 -0.016296 -0.030556 -0.357976 -0.717520 -0.686814 -0.714427 -0.690726 0.211868 0.214880 0.188570 0.220797 0.226233 0.202271 0.228510 0.219632 0.221513 0.216369 0.222504 0.194601 0.222276 0.211126 0.211213 0.204028 0.229758 0.236808 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.301118 -0.272679 0.335522 -0.003618 0.172274 0.190240 0.070527 -0.047865 -0.053339 -0.069812 -0.020132 0.00000 4.02521697e-01 2.00730939e-02 2.17044841e-01 1.22550451e+02 -3.20454593e+00 9.34119236e+01 1.95095645e+00 1.43840490e-01 9.19725340e+01 -20.0804 -13.3394 0.0003 0.0007 0.0009 6.9751 31.6448 49.7150 102.3267 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 31.2384 48.2990 102.2698 160.0148 176.9533 217.5575 225.0659 237.6801 252.4368 263.3918 275.0825 312.5900 361.9293 367.8875 388.4331 412.0890 451.0427 517.3981 656.2800 695.0282 722.3094 762.2726 783.6884 818.1471 870.6603 890.0968 910.7529 915.9538 939.6101 960.1826 964.3944 978.8390 1038.9724 1043.5755 1063.6950 1097.4743 1121.2719 1130.0503 1170.9288 1192.0904 1200.6174 1234.3045 1268.6466 1276.5881 1312.0165 1323.4552 1333.9348 1343.3038 1364.8561 1378.4179 1384.4338 1385.2486 1397.9814 1443.1507 1458.2860 1460.4680 1461.8658 1465.3375 1473.0201 1473.8155 1482.9326 1484.4919 1492.2298 2951.1688 2974.2167 2978.1186 2980.3147 2981.8133 2993.3424 2999.7067 3019.8150 3049.8042 3062.4954 3072.6121 3078.6175 3080.6118 3085.9459 3091.2056 3098.1277 3099.0827 3107.0902 3.4890 2.8159 2.3629 2.7499 2.2622 1.2676 1.1323 1.1473 1.2385 2.5163 2.2785 2.5175 2.1063 2.0669 1.9795 2.7706 2.9325 3.1812 3.9605 3.4616 5.9285 2.9196 3.1938 3.0045 1.8156 2.7358 1.7751 1.3074 1.6189 1.9350 2.3624 1.7939 1.6326 1.9532 1.7069 1.6743 1.6795 1.8751 2.4295 2.1122 1.3592 1.9897 1.5069 1.6418 1.4289 1.3090 1.4572 1.3630 1.3866 1.2100 1.2408 1.2558 1.2110 1.0811 1.0570 1.0502 1.0594 1.0467 1.0544 1.0499 1.0748 1.0542 1.0544 1.0816 1.0364 1.0654 1.0371 1.0373 1.0601 1.0367 1.0863 1.1012 1.0992 1.0994 1.0983 1.0987 1.0986 1.0991 1.0993 1.1002 1.0997 0.0020 0.0039 0.0146 0.0415 0.0417 0.0353 0.0338 0.0382 0.0465 0.1029 0.1016 0.1449 0.1626 0.1648 0.1760 0.2772 0.3515 0.5018 1.0050 0.9852 1.8224 0.9995 1.1557 1.1849 0.8109 1.2771 0.8675 0.6463 0.8421 1.0511 1.2945 1.0126 1.0383 1.2533 1.1379 1.1882 1.2441 1.4108 1.9626 1.7685 1.1544 1.7860 1.4289 1.5764 1.4492 1.3508 1.5277 1.4491 1.5219 1.3545 1.4012 1.4198 1.3944 1.3266 1.3244 1.3198 1.3339 1.3242 1.3480 1.3437 1.3926 1.3687 1.3833 5.5503 5.4016 5.5675 5.4272 5.4340 5.5965 5.4959 5.8368 6.0349 6.0741 6.1155 6.1331 6.1435 6.1641 6.1879 6.2165 6.2257 6.2549 2.1529 0.4948 0.3945 3.4903 0.5131 0.0755 0.7137 0.7955 0.1574 2.4282 2.5268 2.8140 0.3751 0.9165 1.6299 0.9640 6.5090 10.5504 6.1235 2.8769 5.0285 20.0193 7.6640 18.2929 2.9417 16.0197 8.4605 0.4496 13.8268 36.9684 50.5867 8.5730 15.1524 71.7373 9.9231 36.3863 9.5928 3.9128 60.1020 12.7652 15.9712 30.5982 10.7445 12.0641 29.8587 0.5864 1.2510 5.1577 3.9861 23.2617 42.3677 6.9634 16.9181 3.5228 20.4597 2.5627 0.7787 4.5355 6.1358 10.1484 16.1786 15.0105 7.8237 26.7241 42.0005 47.8674 39.5800 20.1112 28.0624 9.5759 52.6083 19.3281 34.5833 52.5128 35.1498 43.5320 70.4690 32.5477 17.1551 29.9647 20.8341 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.14 0.08 0.00 0.10 0.06 0.01 0.08 0.03 0.07 0.05 0.00 0.08 -0.04 -0.04 -0.01 -0.07 -0.03 0.03 0.03 0.01 -0.05 0.06 0.01 0.09 -0.07 -0.05 0.02 -0.09 -0.03 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