Gaussian 09 GINC-KIMIK2123 CBGUSER 000048938 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.24169999999987 0 1 AuxInfo=1/0/N:20,9,10,15,6,7,18,19,16,17,5,8,14,11,13,12,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.1/rA:45SOO1NCCCCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s6;s7;;s2s3s11;s1s11;s1;s14;s11;s13;s16;s17s18;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15125.inp" -scrdir="/scratch/" chk=000048938.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000048938 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 32 16 16 14 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 13 14 8 12 12 5 6 7 8 21 22 9 23 24 10 25 26 27 28 29 30 31 32 33 34 12 13 16 17 15 35 36 20 37 38 18 39 19 40 19 41 42 43 44 45 1.7892 1.8137 1.4215 1.3617 1.2212 1.4625 1.4624 1.4625 1.5204 1.0977 1.0989 1.5192 1.0962 1.0959 1.5194 1.0951 1.098 1.0963 1.095 1.094 1.0955 1.096 1.0934 1.0936 1.097 1.4847 1.3949 1.3948 1.395 1.5247 1.0954 1.0954 1.5218 1.0967 1.0969 1.3949 1.0872 1.3949 1.0873 1.3948 1.0861 1.086 1.0947 1.0948 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 8 5 5 6 4 4 4 8 8 21 4 4 4 9 9 23 4 4 4 10 10 25 2 2 2 5 5 27 6 6 6 29 29 30 7 7 7 32 32 33 12 12 13 2 2 3 1 1 11 1 1 1 15 15 35 14 14 14 20 20 37 11 11 18 13 13 19 16 16 19 17 17 18 15 15 15 43 43 44 1 2 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 14 12 6 7 7 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 5 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 16 16 3 11 11 11 17 17 15 35 36 35 36 36 20 37 38 37 38 38 18 39 39 19 40 40 19 41 41 18 42 42 43 44 45 44 45 45 101.5163 116.0641 110.4649 110.4539 110.4513 110.6701 112.6963 110.922 109.766 106.8385 105.6759 111.1881 109.1927 114.1374 105.8149 110.5617 105.4426 111.1821 112.1118 109.2762 110.6832 109.062 104.2582 108.7426 107.0663 110.6047 110.0761 113.644 106.4969 112.6298 111.7172 109.5168 108.883 106.6114 107.2163 113.4129 113.7132 108.4298 109.0679 105.7721 105.8639 122.3233 117.6804 119.9963 125.963 110.7722 123.2648 121.8743 118.1303 119.9955 110.514 108.9717 108.983 110.1668 110.1318 108.0196 111.0968 110.4062 110.3411 108.7189 108.6956 107.485 120.0059 120.9243 119.0693 120.0023 121.2259 118.7718 120.0003 120.0111 119.9886 119.9997 120.0128 119.9875 111.0178 110.9606 110.2507 108.3414 108.0977 108.0678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 14 14 13 13 13 12 12 12 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 13 13 16 16 12 12 16 16 12 12 13 13 1 1 11 11 1 1 1 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 11 11 39 39 13 13 40 40 16 16 41 41 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 14 14 14 8 8 8 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 11 17 15 35 36 5 27 28 3 11 8 21 22 8 21 22 9 23 24 9 23 24 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 2 3 2 3 1 17 1 17 18 39 18 39 19 40 19 40 20 37 38 20 37 38 20 37 38 43 44 45 43 44 45 43 44 45 19 41 19 41 18 42 18 42 17 42 17 42 -90.0013 89.9995 -179.9983 -58.8089 58.8484 90.0019 -151.0934 -35.4503 0.0013 -179.941 79.2714 -44.0664 -162.3242 -158.2332 78.4291 -39.8288 -177.508 -61.1215 56.5849 59.995 176.3816 -65.912 -62.4982 173.0084 57.9383 60.0052 -64.4882 -179.5584 179.2649 62.2662 -57.0773 -55.7205 -172.7192 67.9373 58.4047 -58.594 -177.9375 -74.7329 48.1865 166.819 166.8263 -70.2544 48.3781 53.1336 176.0529 -65.3146 -67.3199 58.0619 175.5183 57.976 -176.6421 -59.1858 172.1172 -62.501 54.9554 119.9418 -60.0024 -60.0557 120.0001 -0.0076 179.9916 179.9899 -0.0109 -179.9987 -0.2674 0.0037 179.735 -179.9863 -0.0173 0.0145 179.9835 179.8344 59.1346 -59.5386 59.3568 -61.343 179.9838 -59.6966 179.6036 60.9304 -60.2156 60.3271 -179.9813 61.4745 -177.9828 -58.2912 178.1908 -61.2665 58.4251 0.0 179.9343 -179.7363 0.198 -0.0109 -179.9964 -179.9806 0.0339 0.0036 179.9891 -179.9308 0.0547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 270 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 45 45 45 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= 15225 NPrTT= 75185 LenC2= 13280 LenP2D= 40619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00290 0.00329 0.00387 0.00452 0.00490 0.00559 0.00658 0.00702 0.00925 0.01386 0.01439 0.01917 0.02006 0.02135 0.02148 0.02159 0.02162 0.02169 0.02183 0.02334 0.02900 0.03790 0.04004 0.04285 0.04478 0.04627 0.04904 0.05013 0.05301 0.05339 0.05494 0.05529 0.05546 0.05561 0.05612 0.05643 0.05672 0.05693 0.05735 0.05820 0.06754 0.08085 0.08893 0.09645 0.10098 0.11251 0.11675 0.12228 0.12720 0.12953 0.13310 0.13643 0.14052 0.15395 0.15897 0.15950 0.15964 0.15995 0.16003 0.16004 0.16020 0.16044 0.16056 0.16072 0.16132 0.16370 0.18830 0.19602 0.20060 0.20240 0.21501 0.22012 0.22333 0.22681 0.22928 0.23755 0.24352 0.24571 0.24777 0.25097 0.26209 0.27273 0.28591 0.29848 0.30044 0.30311 0.30534 0.30658 0.31258 0.33857 0.33911 0.33966 0.34034 0.34055 0.34063 0.34122 0.34163 0.34176 0.34203 0.34226 0.34238 0.34257 0.34305 0.34335 0.34379 0.34400 0.34445 0.34555 0.34623 0.34871 0.35080 0.35154 0.35273 0.35290 0.36358 0.36883 0.38509 0.38913 0.41465 0.41967 0.44408 0.45772 0.46500 0.46603 0.47962 0.51960 0.82614 0.93825 RFO step: Lambda=-7.89950185D-08. 1 2 0.00119447 0.00000091 0.00000073 0.00000002 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.48672 3.61745 2.82069 2.65265 2.37283 2.79576 2.80776 2.80243 2.91600 2.10546 2.08899 2.90971 2.09002 2.11393 2.93614 2.08951 2.09181 2.07885 2.08474 2.08839 2.08687 2.08912 2.08842 2.08982 2.09022 2.82549 2.70527 2.68998 2.67875 2.90177 2.08600 2.07826 2.92203 2.09421 2.08711 2.66050 2.06591 2.66779 2.06784 2.67064 2.06946 2.07026 2.09099 2.09000 2.08874 1.79937 2.02710 1.97346 2.00441 2.02264 1.90770 1.96897 1.91231 1.90268 1.90101 1.86991 1.97672 1.87166 1.95139 1.89854 1.91106 1.84892 2.02862 1.88823 1.87412 1.90724 1.90599 1.85151 1.93030 1.82758 1.90206 1.93922 1.93555 1.92609 1.95774 1.92367 1.92139 1.88833 1.87528 1.89566 1.94976 1.94227 1.92299 1.88497 1.87930 1.88199 2.14386 2.06132 2.07800 2.13369 1.93663 2.21287 2.18233 2.02057 2.07507 1.91087 1.86708 1.86278 1.96043 1.93174 1.92717 1.94337 1.92146 1.88746 1.91111 1.92498 1.87411 2.11797 2.06208 2.10309 2.11872 2.06401 2.10045 2.08620 2.09446 2.10251 2.09025 2.09023 2.10270 1.94515 1.93647 1.93271 1.88370 1.88169 1.88170 -1.29837 1.95442 2.54367 -1.61095 0.45214 1.54143 -2.65144 -0.59062 0.04302 -3.09803 1.52255 -0.59728 -2.67878 -2.38577 1.77759 -0.30390 -2.79736 -0.70271 1.31676 1.11935 -3.06918 -1.04972 -1.21052 2.92038 0.92891 1.14230 -1.00999 -3.00146 -3.07191 1.18943 -0.95961 -0.91244 -2.93430 1.19986 1.12244 -0.89941 -3.04845 -1.15499 0.95026 3.04102 3.04894 -1.12900 0.96177 1.03586 3.14111 -1.05131 -1.09103 1.01741 3.10405 1.05134 -3.12340 -1.03677 3.06953 -1.10522 0.98142 -2.67903 0.46315 0.45993 -2.68108 0.09775 3.12495 -3.04119 -0.01398 -3.13978 -0.00864 -0.00072 3.13042 3.05461 -0.09039 0.01697 -3.12802 3.08893 0.96596 -1.07670 1.01738 -1.10559 3.13494 -1.14554 3.01467 0.97202 -1.05515 1.04453 3.13343 1.07383 -3.10967 -1.02077 3.13251 -1.05099 1.03791 0.01284 -3.13497 -3.11805 0.01733 -0.00496 3.13273 3.14010 -0.00539 -0.01001 3.13551 3.13783 0.00016 0.00004 -0.00004 -0.00001 -0.00001 0.00008 -0.00002 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00007 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00007 -0.00001 -0.00002 0.00003 0.00008 0.00003 0.00001 -0.00006 0.00001 0.00003 -0.00002 0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00006 0.00016 0.00012 0.00021 0.00013 -0.00002 0.00000 -0.00005 -0.00001 0.00002 0.00006 0.00007 -0.00005 -0.00003 -0.00003 0.00000 0.00003 -0.00009 0.00002 0.00008 -0.00007 0.00003 0.00004 0.00018 -0.00008 0.00005 -0.00005 -0.00010 0.00000 0.00000 0.00000 -0.00007 0.00002 0.00006 0.00000 -0.00010 -0.00007 0.00007 -0.00006 0.00012 0.00005 0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00001 0.00009 -0.00008 -0.00002 0.00004 0.00012 0.00001 -0.00003 -0.00005 -0.00009 0.00003 -0.00006 -0.00007 0.00000 0.00015 -0.00006 0.00002 -0.00007 0.00005 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00005 0.00001 0.00002 -0.00003 0.00003 -0.00009 -0.00008 0.00001 -0.00050 -0.00043 -0.00047 -0.00088 -0.00089 -0.00090 -0.00002 0.00023 0.00052 0.00055 0.00050 0.00109 0.00112 0.00107 -0.00061 -0.00064 -0.00064 -0.00122 -0.00125 -0.00125 -0.00087 -0.00073 -0.00083 -0.00029 -0.00015 -0.00025 -0.00059 -0.00057 -0.00047 -0.00061 -0.00059 -0.00049 -0.00053 -0.00051 -0.00041 -0.00028 -0.00026 -0.00031 -0.00024 -0.00022 -0.00027 -0.00027 -0.00025 -0.00029 -0.00010 -0.00029 -0.00023 -0.00019 -0.00038 -0.00032 -0.00016 -0.00036 -0.00030 0.00006 0.00031 -0.00004 0.00022 0.00014 0.00005 0.00024 0.00015 -0.00004 -0.00004 -0.00014 -0.00013 -0.00012 -0.00006 -0.00004 0.00002 -0.00054 -0.00052 -0.00037 -0.00070 -0.00069 -0.00053 -0.00052 -0.00051 -0.00036 -0.00184 -0.00183 -0.00192 -0.00189 -0.00188 -0.00197 -0.00187 -0.00187 -0.00196 0.00002 -0.00001 0.00002 -0.00001 -0.00007 -0.00005 -0.00013 -0.00011 0.00008 0.00006 0.00012 0.00009 3.48686 3.61719 2.82058 2.65256 2.37292 2.79564 2.80772 2.80225 2.91610 2.10548 2.08900 2.90972 2.09001 2.11399 2.93625 2.08951 2.09180 2.07884 2.08477 2.08839 2.08689 2.08911 2.08845 2.08983 2.09021 2.82542 2.70526 2.68996 2.67879 2.90185 2.08602 2.07826 2.92197 2.09421 2.08714 2.66048 2.06594 2.66778 2.06784 2.67066 2.06946 2.07026 2.09098 2.09002 2.08876 1.79930 2.02726 1.97358 2.00462 2.02277 1.90768 1.96897 1.91226 1.90267 1.90103 1.86997 1.97679 1.87162 1.95136 1.89851 1.91106 1.84895 2.02853 1.88825 1.87420 1.90717 1.90602 1.85154 1.93048 1.82750 1.90211 1.93917 1.93545 1.92609 1.95774 1.92367 1.92132 1.88835 1.87534 1.89566 1.94966 1.94220 1.92306 1.88492 1.87942 1.88204 2.14387 2.06130 2.07802 2.13374 1.93657 2.21288 2.18243 2.02050 2.07505 1.91091 1.86720 1.86279 1.96040 1.93170 1.92708 1.94340 1.92140 1.88738 1.91111 1.92514 1.87405 2.11799 2.06201 2.10314 2.11872 2.06399 2.10047 2.08618 2.09445 2.10254 2.09025 2.09021 2.10272 1.94520 1.93648 1.93273 1.88367 1.88172 1.88162 -1.29844 1.95443 2.54318 -1.61138 0.45167 1.54055 -2.65233 -0.59153 0.04300 -3.09780 1.52307 -0.59673 -2.67827 -2.38468 1.77871 -0.30283 -2.79797 -0.70335 1.31612 1.11813 -3.07043 -1.05097 -1.21139 2.91965 0.92808 1.14201 -1.01014 -3.00171 -3.07249 1.18886 -0.96008 -0.91305 -2.93488 1.19937 1.12191 -0.89992 -3.04885 -1.15527 0.94999 3.04071 3.04870 -1.12922 0.96150 1.03560 3.14086 -1.05160 -1.09112 1.01712 3.10382 1.05116 -3.12378 -1.03709 3.06937 -1.10557 0.98112 -2.67897 0.46346 0.45989 -2.68086 0.09788 3.12500 -3.04095 -0.01383 -3.13982 -0.00868 -0.00085 3.13028 3.05449 -0.09044 0.01693 -3.12801 3.08840 0.96544 -1.07707 1.01668 -1.10628 3.13441 -1.14606 3.01416 0.97166 -1.05699 1.04270 3.13151 1.07194 -3.11155 -1.02274 3.13064 -1.05285 1.03596 0.01286 -3.13498 -3.11803 0.01731 -0.00503 3.13269 3.13997 -0.00549 -0.00992 3.13557 3.13795 0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.005688 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.885445e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 13 14 8 12 12 5 6 7 8 21 22 9 23 24 10 25 26 27 28 29 30 31 32 33 34 12 13 16 17 15 35 36 20 37 38 18 39 19 40 19 41 42 43 44 45 1.8451 1.9143 1.4926 1.4037 1.2556 1.4795 1.4858 1.483 1.5431 1.1142 1.1054 1.5398 1.106 1.1186 1.5537 1.1057 1.1069 1.1001 1.1032 1.1051 1.1043 1.1055 1.1051 1.1059 1.1061 1.4952 1.4316 1.4235 1.4175 1.5355 1.1039 1.0998 1.5463 1.1082 1.1045 1.4079 1.0932 1.4117 1.0943 1.4132 1.0951 1.0955 1.1065 1.106 1.1053 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 8 5 5 6 4 4 4 8 8 21 4 4 4 9 9 23 4 4 4 10 10 25 2 2 2 5 5 27 6 6 6 29 29 30 7 7 7 32 32 33 12 12 13 2 2 3 1 1 11 1 1 1 15 15 35 14 14 14 20 20 37 11 11 18 13 13 19 16 16 19 17 17 18 15 15 15 43 43 44 1 2 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 14 12 6 7 7 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 5 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 16 16 3 11 11 11 17 17 15 35 36 35 36 36 20 37 38 37 38 38 18 39 39 19 40 40 19 41 41 18 42 42 43 44 45 44 45 45 103.0961 116.1445 113.0709 114.8441 115.8888 109.3031 112.8137 109.5671 109.0156 108.9198 107.1378 113.2578 107.2384 111.8065 108.7785 109.4956 105.9354 116.2313 108.1873 107.3792 109.2766 109.2052 106.0834 110.5978 104.7124 108.98 111.1089 110.8988 110.3566 112.1705 110.2183 110.0878 108.1935 107.4458 108.6132 111.713 111.2839 110.1793 108.0011 107.6759 107.8301 122.8339 118.1051 119.0608 122.2512 110.9608 126.788 125.0385 115.7702 118.8929 109.4846 106.9759 106.7294 112.3245 110.6807 110.4186 111.3467 110.0916 108.1433 109.4983 110.2933 107.3787 121.3506 118.1483 120.4984 121.3936 118.259 120.3471 119.5302 120.0038 120.465 119.7624 119.7614 120.4759 111.4491 110.9517 110.7361 107.9279 107.8128 107.8136 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 14 14 13 13 13 12 12 12 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 13 13 16 16 12 12 16 16 12 12 13 13 1 1 11 11 1 1 1 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 11 11 39 39 13 13 40 40 16 16 41 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 13 13 14 14 14 8 8 8 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 11 17 15 35 36 5 27 28 3 11 8 21 22 8 21 22 9 23 24 9 23 24 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 2 3 2 3 1 17 1 17 18 39 18 39 19 40 19 40 20 37 38 20 37 38 20 37 38 43 44 45 43 44 45 43 44 45 19 41 19 41 18 42 18 42 17 42 17 -74.3908 111.98 145.7416 -92.3007 25.9057 88.3175 -151.9161 -33.8402 2.4647 -177.5038 87.2355 -34.2219 -153.4825 -136.6944 101.8482 -17.4124 -160.2772 -40.2624 75.4446 64.1339 -175.8513 -60.1444 -69.3576 167.3257 53.2226 65.4488 -57.8679 -171.971 -176.0074 68.1491 -54.9816 -52.2792 -168.1227 68.7466 64.311 -51.5325 -174.6632 -66.1762 54.4457 174.2377 174.6913 -64.6868 55.1053 59.3505 179.9724 -60.2355 -62.5111 58.2935 177.8491 60.2375 -178.9579 -59.4023 175.8711 -63.3243 56.2313 -153.497 26.5363 26.352 -153.6147 5.6004 179.0467 -174.2472 -0.8009 -179.8959 -0.4953 -0.041 179.3596 175.016 -5.1789 0.9723 -179.2226 176.9829 55.3454 -61.6901 58.2918 -63.3457 179.6188 -65.6346 172.7279 55.6924 -60.4557 59.8474 179.5325 61.526 -178.1708 -58.4858 179.4798 -60.217 59.468 0.7355 -179.6205 -178.6512 0.9928 -0.2843 179.4925 179.9146 -0.3086 -0.5733 179.6515 179.7844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 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5.067735 1.105513 4.735923 8.012264 6.540362 8.814649 7.782232 7.040253 8.815030 10.205774 10.201541 10.834870 6.903342 4.730421 5.521440 2.471510 2.521856 3.774200 5.096164 5.502454 4.466233 1.782140 1.794722 0.000000 9.365933 6.113011 6.312393 2.901238 3.663792 2.952932 2.214939 5.115865 3.562372 1.105145 7.751466 6.579639 8.892128 8.547046 8.499719 7.956246 10.030087 9.209059 10.179064 8.288787 3.622595 3.801870 3.930099 2.364794 2.549013 3.114728 5.567941 5.373919 3.125584 4.404737 4.183679 0.000000 8.778373 5.166560 5.821307 2.864606 2.935856 3.570203 2.210090 4.465737 4.619290 1.105886 6.733736 5.767028 7.983059 8.157464 8.421680 6.672227 8.980211 7.840447 8.926497 8.416947 2.911071 2.614010 4.322278 3.196429 3.112105 2.562519 4.883572 5.053536 4.424926 5.244506 5.393591 1.788774 0.000000 10.356436 6.533810 7.298501 3.509948 4.155163 4.176669 2.196186 5.584636 4.681686 1.106097 8.347893 7.287388 9.629522 9.758826 9.872790 8.273897 10.663248 9.459634 10.596454 9.816583 4.421742 3.834871 5.172784 3.919116 2.521035 2.500294 5.755701 6.108238 4.090673 5.254340 5.519975 1.785249 1.787602 0.000000 2.473228 5.987928 4.044703 8.116506 7.155612 7.689668 9.379713 6.764443 8.869513 9.484915 4.305882 4.586762 3.397592 1.103862 2.205481 5.455719 4.009702 5.846941 5.226610 2.812441 6.339776 7.797442 6.783846 7.555712 10.142769 9.806301 7.725536 6.394679 9.775074 9.190743 8.729168 9.323222 8.898202 10.546059 0.000000 2.466967 4.394829 2.418603 6.341317 5.357361 6.004428 7.583012 5.072549 7.277060 7.710321 3.130824 3.038309 2.819660 1.099768 2.181787 4.323532 3.884668 5.075737 4.895593 2.845050 4.530441 6.008142 5.151897 5.891930 8.372002 8.000343 6.083685 4.776891 8.145576 7.618300 7.262353 7.603563 7.133550 8.773135 1.809715 0.000000 2.954775 6.371113 4.177306 7.995580 7.376815 7.295636 9.407522 6.748479 8.119497 9.794165 5.372885 5.100349 4.635585 2.180637 1.108207 6.766334 5.593416 7.445790 6.938878 2.182430 6.763807 8.261538 6.244000 7.369133 9.943996 9.941940 7.619424 6.009177 9.144620 8.282338 7.777954 9.529788 9.475298 10.899612 2.574326 3.094777 0.000000 2.983628 4.944891 2.682138 6.222175 5.674793 5.529595 7.641303 5.106978 6.396333 8.086083 4.495110 3.801576 4.233909 2.152657 1.104450 5.888109 5.492874 6.842061 6.674816 2.189834 5.111836 6.614256 4.470868 5.664215 8.163620 8.192415 6.013479 4.326356 7.420794 6.567952 6.142373 7.849208 7.827816 9.191646 3.093857 2.466995 1.783001 0.000000 5.074570 2.356974 3.865553 5.558679 4.098105 6.405067 6.314209 3.690854 7.801322 6.671691 2.165577 2.667322 3.442136 5.659063 6.715097 1.093232 3.900991 2.177046 3.433226 7.625225 4.012048 3.807147 6.036163 6.651743 7.322087 5.996792 4.038726 4.462151 8.388313 7.841378 8.450587 7.278393 5.890813 7.420210 6.270182 4.930321 7.451197 6.364866 0.000000 2.827624 5.773312 5.168904 9.205085 7.889332 9.377193 10.376802 7.119189 10.684207 10.691269 3.437815 4.727254 2.162313 3.994382 5.347303 3.902175 1.094252 3.438327 2.179759 6.497746 7.396835 8.148948 8.538958 9.514316 11.279849 10.392536 7.729700 7.147714 11.567386 10.745422 10.889122 10.924180 9.947617 11.642725 3.869312 4.232050 5.458942 5.707917 4.995106 0.000000 5.783030 4.742731 5.807188 8.052028 6.582745 8.854720 8.736982 6.161292 10.280115 8.942731 3.457133 4.676580 3.946826 6.606025 7.955133 2.173323 3.439680 1.095111 2.183089 8.916316 6.377843 6.222034 8.434657 9.011394 9.771399 8.361343 6.446553 6.844514 10.873022 10.334084 10.880917 9.548753 8.049461 9.612666 6.869141 6.073473 8.531253 7.886167 2.510385 4.349556 0.000000 4.942820 6.039591 6.296620 9.592351 8.141252 10.104198 10.516189 7.525186 11.514054 10.736942 3.940593 5.434475 3.453620 5.960835 7.412467 3.434482 2.174539 2.183558 1.095536 8.455370 7.759020 8.058179 9.463127 10.228042 11.517761 10.309803 7.963589 7.907758 12.257922 11.575632 11.924584 11.170127 9.865095 11.538141 5.909265 5.803626 7.730690 7.626189 4.346414 2.508415 2.524104 0.000000 4.574527 7.353671 5.073804 8.348704 7.789176 7.484104 9.575878 7.655302 8.389558 9.564410 6.330175 6.062951 5.746139 2.820081 2.206040 7.557500 6.583795 8.198087 7.766242 1.106503 6.907427 8.623507 6.625282 7.171782 10.150711 10.257965 8.688154 7.050054 9.256382 8.867293 7.941382 9.108860 9.176402 10.631666 2.636757 3.243352 2.551889 3.116824 8.164229 6.494024 9.198406 8.503025 0.000000 4.600166 6.161586 3.935417 6.662907 6.199130 5.764664 7.841767 6.253563 6.720628 7.802551 5.613917 5.023783 5.438585 2.807455 2.199361 6.793978 6.512934 7.668239 7.546809 1.105982 5.299938 7.061618 4.977172 5.394679 8.405653 8.569179 7.317221 5.677782 7.543821 7.276348 6.329830 7.326870 7.462875 8.868995 3.159628 2.662319 3.107838 2.545914 7.196423 6.719422 8.618363 8.424983 1.789120 0.000000 5.020884 7.166264 4.854513 7.605725 7.320854 6.549117 8.874986 7.146596 7.201062 9.022874 6.677172 6.035722 6.318662 3.507661 2.196121 7.995118 7.403541 8.864080 8.603166 1.105314 6.577132 8.291422 5.659483 6.344605 9.286380 9.640264 8.123883 6.356978 8.108240 7.624996 6.615888 8.495148 8.833643 10.098775 3.832777 3.843596 2.521031 2.537555 8.459814 7.444091 9.883038 9.462532 1.787272 1.786860 0.000000 0.3803201 0.1528985 0.1179980 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= 249 249 249 249 249 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 75185 LenC2= 12911 LenP2D= 39011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.64D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 247 247 247 247 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1226.26728087546 -1226.29923367858 -0.031952803129 -1226.55621419704 -0.256980518454 -1225.43563188185 1.120582315184 -1226.61645329903 -1.180821417177 -1226.72763474978 -0.111181450747 -1226.73124605901 -0.003611309231 -1226.73153221795 -0.000286158942 -1226.73160574288 -0.000073524923 -1226.73160999013 -0.000004247253 -1226.73201824641 -0.000408256285 -1226.73201840153 -0.000000155121 -1226.73201850222 -0.000000100682 -1226.73201875863 -0.000000256417 -1226.73201878968 -0.000000031042 -1226.73201879150 -0.000000001829 -1226.73201879164 -0.000000000131 -1226.73201879167 -0.000000000034 -1226.73201879170 -0.000000000031 -1226.73201879 19 1.222952064919e+03 -6.355864445784e+03 2.166263870267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072970. IVT= 221944 IEndB= 221944 NGot= 4160749568 MDV= 3602363459 LenX= 3602363459 LenY= 3602296454 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.53329151e-02 -4.51497681e-01 -1.12244807e+00 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 16 8 8 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 0.003181037 -0.003360656 0.040464546 -0.019476607 0.002932306 -0.020090642 0.026191897 0.005727982 0.039922173 -0.001855970 0.004667854 -0.005320131 -0.004387877 0.005100802 -0.005987663 0.006783168 0.024297575 0.005301886 -0.001367351 -0.007156806 -0.009269718 0.028902732 0.015177560 -0.005218419 0.007805829 0.000569341 0.009261431 0.013199925 -0.023685000 -0.004922125 0.009025770 0.007309002 -0.006444251 -0.033245377 -0.011796126 -0.009055268 -0.003374286 -0.006195937 0.000760631 0.005445056 -0.009386292 -0.019579131 0.000437665 -0.000124620 0.001962069 -0.004153161 0.010961959 -0.006889396 -0.009969494 -0.004894986 -0.000388682 -0.005879201 0.009056934 -0.004217016 -0.011342564 -0.000906391 -0.003033355 0.002015442 -0.003193323 -0.002632031 -0.005081623 -0.004941400 0.010218154 0.002735498 -0.001408733 -0.005890195 -0.006950629 0.003895634 0.000103329 -0.003299314 -0.010612892 0.005682129 0.004687571 0.004144093 0.003679782 -0.004138110 0.001173221 -0.005716231 0.000221613 0.000172404 -0.005224032 0.001109309 -0.001105709 0.008082038 0.005002583 -0.004880300 -0.001897600 -0.000251304 0.002948445 -0.005211684 0.001780614 0.001971917 0.006385802 0.000490492 0.001554705 0.006303767 -0.006707112 0.000823516 0.000917675 0.003367376 -0.007062738 -0.002284946 -0.004326076 -0.002603785 -0.004598928 0.003742621 0.003274052 -0.004634584 -0.004205984 -0.001767355 0.005758252 0.003210915 0.003594240 0.005746010 0.004670380 0.003230950 -0.001385847 0.001602849 -0.005406179 0.003027714 -0.003310184 0.004730092 -0.002803458 -0.006295547 -0.001361717 -0.001281291 -0.004415174 -0.002946031 -0.004999687 0.004347591 0.003223988 -0.005380578 0.004075013 -0.005741597 0.000779502 0.040464546 0.009346932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1226.76268174306 -1226.76294282295 -0.000261079897 -1226.76293969468 0.000003128274 -1226.76294502494 -0.000005330255 -1226.76334213048 -0.000397105548 -1226.76334188035 0.000000250130 -1226.76334243801 -0.000000557657 -1226.76334265167 -0.000000213663 -1226.76334270461 -0.000000052937 -1226.76334270731 -0.000000002701 -1226.76334270748 -0.000000000168 -1226.76334270749 -0.000000000013 -1226.76334270752 -0.000000000032 -1226.76334271 13 1.221401350521e+03 -6.221016821439e+03 2.100134783432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072970. IVT= 221944 IEndB= 221944 NGot= 4160749568 MDV= 3602363459 LenX= 3602363459 LenY= 3602296454 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= 33411 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.069676 -18.802065 -18.759323 -13.987065 -10.029062 -9.946764 -9.946506 -9.935431 -9.923677 -9.920950 -9.919585 -9.919353 -9.917728 -9.916572 -9.916283 -9.910437 -9.886325 -9.884309 -9.881465 -9.878753 -7.670646 -5.694375 -5.689262 -5.679178 -1.003749 -0.926708 -0.835153 -0.794617 -0.725293 -0.712752 -0.696347 -0.687307 -0.683360 -0.648213 -0.640099 -0.597235 -0.579479 -0.571165 -0.563665 -0.537624 -0.514197 -0.501539 -0.498468 -0.475977 -0.440742 -0.437158 -0.425146 -0.421387 -0.413253 -0.406134 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0.432254 0.436724 0.443370 0.448977 0.453052 0.460584 0.470870 0.475808 0.495563 0.503416 0.510150 0.525091 0.541118 0.544675 0.567350 0.589248 0.596231 0.609346 0.624297 0.658050 0.676649 0.690851 0.716989 0.749614 0.757206 0.769353 0.788332 0.797479 0.811478 0.840120 0.848542 0.871935 0.877298 0.895641 0.903661 0.906391 0.917757 0.933796 0.944691 0.947832 0.958083 0.976522 0.980482 0.985393 1.003629 1.012866 1.028271 1.042198 1.055983 1.062353 1.071212 1.075385 1.089404 1.093692 1.096518 1.117511 1.127023 1.129520 1.137130 1.150935 1.157040 1.171301 1.184464 1.188584 1.203837 1.228461 1.252767 1.266587 1.300130 1.317088 1.362929 1.372036 1.418005 1.463512 1.493863 1.740323 1.765301 5.163203 5.195596 5.292383 7.489481 22.277482 22.479938 22.492813 22.517695 22.529490 22.557805 22.563343 22.586671 22.618943 22.622480 22.640531 22.648385 22.661509 22.665175 22.683649 22.770202 31.530411 41.521082 41.566068 191.742543 121.096149 29.115746 29.116553 22.049809 15.955811 15.955834 15.958105 15.953736 15.957997 15.955827 15.959440 15.954207 15.955638 15.959213 15.954718 15.957647 15.958617 15.957455 15.957099 15.957856 18.392862 17.452246 17.460659 17.473513 2.478726 2.809734 1.728638 1.526018 1.635222 1.599336 1.512200 1.559812 1.403218 1.702459 1.636013 1.610022 1.650042 1.384181 1.503097 1.570102 1.350689 1.611023 1.471690 1.374532 1.112394 1.364678 1.438968 1.219872 1.152729 1.231270 1.570632 1.378516 1.372758 1.213696 1.519205 1.075890 1.109403 1.256928 1.151100 1.249424 1.247508 1.165123 1.185830 1.281598 1.424148 1.508745 1.241434 1.352735 1.274913 1.357497 1.416521 1.490364 1.148276 1.521886 2.284251 1.424064 1.406447 2.272759 1.949575 1.746049 1.813515 1.449465 1.964224 2.028127 2.130750 2.095846 1.265082 1.196487 1.353086 1.233301 1.151801 1.179162 1.296321 1.283839 1.111535 1.317714 1.187824 1.407416 1.203906 1.231796 1.294823 1.397892 1.136837 1.324910 1.226220 1.199530 1.297795 1.161400 1.061841 1.325839 1.146326 1.041597 1.317201 1.243469 1.284688 1.364328 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2.817354 2.738936 3.060285 2.938599 3.873497 5.121238 5.155658 13.880787 13.848636 13.868808 29.770577 57.409284 57.405557 57.408378 57.410258 57.408080 57.408029 57.404651 57.400576 57.395339 57.382903 57.383199 57.383598 57.383524 57.386808 57.395881 57.382038 80.071948 105.848378 105.840347 495.275732 1.221401350521D+03 PT15326.500S 2017-05-12T18:12:06.000+02:00 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N C C C C 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 H H H H H H H H H H H 0.263238 -0.213185 -0.185188 -0.046319 -0.376946 -0.337696 -0.405278 -0.338920 -0.731634 -0.735848 0.370051 0.099562 -0.414313 -0.680320 -0.339452 -0.356509 -0.231949 -0.231106 -0.225678 -0.674265 0.226184 0.227551 0.216017 0.202010 0.238537 0.223563 0.243754 0.236059 0.218982 0.235286 0.221031 0.236212 0.240960 0.221948 0.259622 0.260712 0.219466 0.217119 0.255715 0.265945 0.239330 0.239296 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74105 1.22734 0.97796 1.00771 1.07393 0.87453 1.80848 1.79297 1.79370 0.20932 0.21193 0.21222 0.82906 0.62796 0.63182 0.82399 0.44283 0.52175 1.13240 0.85929 0.94823 0.90796 1.02911 1.14584 1.23927 0.24177 0.31970 0.45528 1.13251 0.85915 0.97179 0.87107 1.24269 1.10828 1.02885 0.39307 0.30142 0.33715 1.15933 0.83103 0.82412 0.72696 0.88834 1.07696 1.06084 0.05009 0.23001 0.24545 1.17433 0.81422 0.73565 0.61967 0.80122 0.94011 0.89364 0.03038 0.21382 0.14437 1.17434 0.81426 0.73310 0.61667 0.91130 0.82662 0.88675 0.11111 0.10978 0.13573 1.17435 0.81427 0.73375 0.62128 0.88447 0.89643 0.84036 0.16772 0.15003 0.10172 1.17448 0.81403 0.75342 0.61293 0.65767 0.97420 0.93511 0.03210 0.20857 0.13446 1.17425 0.81435 0.72587 0.68261 0.88324 0.92367 0.90057 0.15544 0.23108 0.20204 1.17426 0.81441 0.72594 0.67663 0.91595 0.90397 0.88456 0.22535 0.18960 0.17065 1.17434 0.81385 0.75149 0.48132 0.88182 0.84597 0.87740 -0.03415 0.01823 -0.09338 1.17460 0.81377 0.80127 0.26801 0.89396 0.78930 0.76502 0.08689 0.07303 0.16389 1.17447 0.81386 0.74047 0.66549 0.92261 0.80798 0.81835 0.12714 0.17226 0.09737 1.17441 0.81415 0.72488 0.76702 0.88920 0.81091 0.91333 0.19064 0.15907 0.17273 1.17430 0.81430 0.72611 0.60172 0.88926 0.88789 0.87955 0.12732 0.09955 0.12784 1.17441 0.81397 0.75654 0.55844 0.94141 0.80794 0.85422 0.10007 0.18411 0.13225 1.17443 0.81403 0.75813 0.52195 0.92064 0.82390 0.85839 0.10162 0.16972 0.08999 1.17440 0.81415 0.75506 0.52911 0.90898 0.82464 0.87565 -0.02731 0.19749 0.18063 1.17444 0.81413 0.75981 0.51849 0.93662 0.80581 0.85434 0.13170 0.13388 0.08631 1.17427 0.81438 0.72547 0.68353 0.90524 0.87754 0.91566 0.20361 0.15629 0.22390 0.51309 0.26350 0.51594 0.26654 0.51702 0.25836 0.51361 0.29887 0.51736 0.26204 0.51687 0.26845 0.51486 0.24861 0.51051 0.25596 0.51261 0.27514 0.50854 0.26326 0.50941 0.27712 0.51154 0.26715 0.51165 0.26764 0.50880 0.27449 0.51253 0.23763 0.50760 0.21580 0.51313 0.28631 0.50993 0.24298 0.51216 0.22052 0.51301 0.22372 0.51512 0.25009 0.51500 0.25003 0.51068 0.28331 0.51031 0.27573 0.51068 0.27022 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N C C C C 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 H H H H H H H H H H H 0.191466 -0.278841 -0.245983 -0.093138 -0.367411 -0.319677 -0.384393 -0.296974 -0.693110 -0.681318 0.283107 0.170266 -0.340008 -0.616348 -0.327839 -0.323357 -0.232787 -0.232791 -0.215528 -0.679891 0.223402 0.217516 0.224614 0.187521 0.220600 0.214676 0.236524 0.233530 0.212256 0.228192 0.213464 0.221315 0.220716 0.216710 0.249841 0.276601 0.200556 0.247097 0.267325 0.263268 0.234789 0.234971 0.206009 0.213962 0.219096 0.00000 4.34348466e-01 6.46544934e-03 -1.16632273e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1040 0.0164 -2.9645 3.1634 -115.5297 -126.0782 -128.1160 -0.3667 4.8212 -5.4661 7.7116 -2.8369 -4.8747 -0.3667 4.8212 -5.4661 -13.1741 78.1733 -22.1158 0.3434 36.8030 -52.2500 11.9959 42.8697 -2.2049 3.4397 -7821.1279 -2478.4421 -1816.4194 -480.0415 491.8384 -386.0333 688.9281 443.2325 681.8728 -1818.8226 -1673.0660 -674.0858 163.5277 129.7390 -172.3323 0 -1226.7633427 3.975E-9 2.112E-5 5.7333795,-2.1091641,-3.6242153,-0.2726522,3.584438,-4.0638827 C01 [X(C16H25N1O2S1)] 0.4343485 0.0064654 -1.1663227 @ 0.000002692 -0.000051399 0.000022320 0.000010549 -0.000001398 0.000044805 0.000041734 -0.000060947 0.000032212 -0.000015679 -0.000017192 -0.000065213 0.000043108 -0.000004943 -0.000000214 0.000007870 0.000016186 0.000026009 -0.000032847 0.000039462 0.000068847 -0.000039345 0.000011400 -0.000016115 0.000015999 -0.000008302 -0.000003270 0.000031487 -0.000006953 -0.000044182 0.000028091 -0.000011904 -0.000015022 -0.000053634 0.000086560 -0.000051775 0.000030199 0.000005611 -0.000009474 -0.000030417 0.000056478 0.000011005 0.000032124 -0.000032604 -0.000001783 -0.000027795 0.000002700 -0.000008774 -0.000018745 0.000004248 -0.000009570 0.000011790 0.000002560 -0.000003272 -0.000002522 -0.000006596 0.000010713 -0.000028271 0.000006248 0.000013400 -0.000000940 -0.000010406 0.000010515 0.000008110 0.000002498 -0.000002622 0.000006312 0.000011102 0.000002026 -0.000006989 -0.000017214 -0.000022263 -0.000000849 -0.000004034 0.000000247 -0.000001556 -0.000000539 -0.000007302 -0.000004673 -0.000001244 -0.000012941 0.000003357 -0.000002363 0.000006648 0.000000246 0.000003631 -0.000005993 -0.000000770 0.000008607 0.000002044 -0.000009851 0.000003221 0.000002010 -0.000008222 -0.000008432 0.000014317 -0.000005524 -0.000005051 0.000006357 -0.000004816 0.000005026 0.000000376 -0.000002876 -0.000010978 -0.000008065 0.000002784 -0.000005384 -0.000003769 -0.000009186 0.000001069 -0.000002781 -0.000000604 0.000013954 0.000017846 0.000008994 -0.000001359 0.000002641 0.000000543 -0.000005295 0.000005483 0.000000229 -0.000000036 -0.000001276 -0.000002256 -0.000006212 0.000000057 0.000004208 -0.000004414 0.000007213 0.000000537 -0.000001648 -0.000009111 0.000017403 0.000006286 -0.000002307 270.24169999999987 AuxInfo=1/0/N:20,9,10,15,6,7,18,19,16,17,5,8,14,11,13,12,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.1/rA:45SOO1NCCCCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s6;s7;;s2s3s11;s1s11;s1;s14;s11;s13;s16;s17s18;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000048938 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H25NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24169999999987 0 1 AuxInfo=1/0/N:20,9,10,15,6,7,18,19,16,17,5,8,14,11,13,12,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.1/rA:45SOO1NCCCCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s6;s7;;s2s3s11;s1s11;s1;s14;s11;s13;s16;s17s18;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18698.inp" -scrdir="/scratch/" chk=000048938-Freq.chk nprocshared=8 mem=31GB #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 000048938 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 32 16 16 14 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 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| 0.000270 0.000055 0.073497 0.025604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.976894e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1672.7173354750 258 592 258 80 80 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 45 45 45 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:20,9,10,15,6,7,18,19,16,17,5,8,14,11,13,12,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.1/rA:45SOO1NCCCCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s6;s7;;s2s3s11;s1s11;s1;s14;s11;s13;s16;s17s18;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.603640 0.000000 3.136811 2.329858 0.000000 7.475911 3.785993 4.355881 0.000000 6.423531 2.495932 3.381577 1.479452 0.000000 7.331387 4.486627 4.266497 1.485800 2.473696 0.000000 8.835146 4.895718 5.719687 1.482981 2.496323 2.516142 0.000000 5.551790 1.492643 2.746082 2.465598 1.543078 3.226689 3.689179 0.000000 8.464292 5.749626 5.520520 2.526890 3.824497 1.539751 3.106307 4.360953 0.000000 9.303501 5.631955 6.233037 2.578797 3.196414 3.181950 1.553737 4.668939 3.914941 0.000000 2.913196 2.389069 2.461881 5.860966 4.499056 6.250730 6.985990 3.771456 7.610626 7.409599 0.000000 3.314101 1.403725 1.255649 4.505401 3.257499 4.813854 5.745263 2.458643 6.133832 6.294713 1.495186 0.000000 1.845091 3.698628 3.071544 7.055109 5.767372 7.245842 8.260010 4.985571 8.554844 8.653191 1.431567 2.570235 0.000000 1.914271 5.064006 3.011331 7.146876 6.223079 6.728843 8.460277 5.752875 7.887445 8.680674 3.645363 3.670738 2.944384 0.000000 2.825470 5.624284 3.339673 7.089815 6.446973 6.399825 8.464827 5.965890 7.330492 8.769691 4.739086 4.344622 4.209137 1.535549 0.000000 4.206906 2.731841 3.655567 6.209075 4.750941 6.869201 7.110568 4.195443 8.275068 7.455195 1.423476 2.503431 2.460760 4.931203 6.111212 0.000000 2.772724 4.800665 4.466942 8.293381 6.935022 8.574148 9.415450 6.196303 9.918622 9.736902 2.453529 3.847730 1.417536 3.907599 5.295578 2.807975 0.000000 4.688604 4.117716 4.888086 7.590103 6.121958 8.256923 8.429329 5.589861 9.676324 8.691370 2.468547 3.812862 2.851741 5.552588 6.895035 1.407874 2.443565 0.000000 4.115242 4.978230 5.216134 8.533707 7.093977 9.024266 9.498989 6.457229 10.425222 9.762565 2.845110 4.338959 2.467242 5.127341 6.547506 2.437356 1.411733 1.413242 0.000000 4.244110 6.560496 4.243516 7.377777 6.895091 6.478646 8.644146 6.729387 7.344802 8.733424 5.825334 5.338801 5.416758 2.545086 1.546272 7.106828 6.445016 7.905675 7.616690 0.000000 5.934882 2.678006 2.916549 2.169879 1.114160 2.611550 3.139601 2.177793 4.132780 3.381511 4.147515 2.970552 5.315605 5.475500 5.761013 4.511177 6.484274 5.845651 6.715803 6.075096 0.000000 7.028169 2.769038 4.154975 2.122794 1.105447 3.378738 2.517035 2.170090 4.639080 3.060780 4.737856 3.744005 6.109124 6.926981 7.322717 4.653408 7.128756 5.938743 7.067367 7.790318 1.785840 0.000000 6.347004 3.978082 3.373300 2.098756 2.549918 1.105989 3.429835 2.845359 2.165742 4.129585 5.552784 4.085095 6.424908 5.784652 5.386949 6.350160 7.796665 7.733245 8.372966 5.585076 2.532458 3.623621 0.000000 7.548254 4.989936 4.537422 2.166518 2.894243 1.118643 2.824130 3.930221 2.184460 2.898553 6.492192 5.146907 7.442184 6.690626 6.397858 7.087563 8.730636 8.426634 9.171236 6.241549 2.650772 3.685706 1.775931 0.000000 9.579895 5.743190 6.458357 2.108430 3.414501 2.744326 1.105723 4.407338 2.733582 2.184272 7.900182 6.587704 9.138083 9.192264 9.043418 8.100270 10.342226 9.441026 10.485541 9.176891 4.077613 3.556457 3.746680 3.148461 0.000000 9.061503 4.779099 6.033571 2.098857 2.674021 3.429638 1.106937 3.686975 4.027585 2.184246 6.960332 5.832441 8.312110 8.884199 9.020162 6.897063 9.382948 8.163747 9.328113 9.339001 3.512769 2.297826 4.194481 3.839240 1.768078 0.000000 6.295659 2.066929 3.727016 2.798729 2.194073 3.799095 3.781396 1.100079 4.681505 4.978255 4.429366 3.286420 5.664696 6.707678 6.911470 4.659068 6.787781 5.987420 6.934448 7.748486 3.095005 2.467990 3.577617 4.636730 4.382957 3.521561 0.000000 5.195371 2.125125 2.390000 2.691482 2.193771 2.949290 4.112177 1.103198 3.935057 5.127459 4.017916 2.567728 5.009037 5.324564 5.285217 4.757959 6.333629 6.142519 6.819832 6.058956 2.583214 3.093394 2.261739 3.743345 4.655667 4.332376 1.808743 0.000000 9.447229 6.472932 6.432052 2.872542 4.301614 2.208257 2.890156 5.068461 1.105127 3.529117 8.409893 6.962070 9.428354 8.822399 8.318088 8.955020 10.761232 10.347207 11.180223 8.243855 4.650569 4.927246 3.102748 2.547252 2.231875 3.844222 5.297720 4.818471 0.000000 8.500072 5.665434 5.643935 2.753678 4.011349 2.183041 3.415262 4.213567 1.104326 4.546324 7.660434 6.172985 8.611305 8.153821 7.582261 8.323968 9.978043 9.731162 10.484392 7.786669 4.536189 4.804888 2.535572 3.104383 2.954792 4.115455 4.318033 3.732291 1.789676 0.000000 8.510150 6.367451 5.743238 3.470217 4.616405 2.182264 4.129000 5.067735 1.105513 4.735923 8.012264 6.540362 8.814649 7.782232 7.040252 8.815031 10.205775 10.201541 10.834870 6.903342 4.730422 5.521441 2.471509 2.521857 3.774200 5.096165 5.502455 4.466233 1.782140 1.794723 0.000000 9.365933 6.113010 6.312393 2.901237 3.663792 2.952932 2.214939 5.115864 3.562371 1.105145 7.751466 6.579639 8.892128 8.547046 8.499719 7.956246 10.030087 9.209059 10.179065 8.288787 3.622595 3.801870 3.930099 2.364794 2.549012 3.114727 5.567940 5.373919 3.125583 4.404736 4.183679 0.000000 8.778372 5.166559 5.821307 2.864606 2.935856 3.570203 2.210090 4.465737 4.619290 1.105887 6.733736 5.767029 7.983059 8.157464 8.421680 6.672226 8.980211 7.840446 8.926498 8.416947 2.911071 2.614010 4.322278 3.196429 3.112106 2.562519 4.883572 5.053536 4.424927 5.244506 5.393592 1.788775 0.000000 10.356436 6.533810 7.298501 3.509949 4.155163 4.176669 2.196186 5.584636 4.681686 1.106097 8.347894 7.287388 9.629522 9.758826 9.872791 8.273897 10.663248 9.459633 10.596454 9.816583 4.421743 3.834871 5.172785 3.919116 2.521035 2.500293 5.755702 6.108239 4.090673 5.254340 5.519976 1.785249 1.787602 0.000000 2.473228 5.987928 4.044703 8.116506 7.155612 7.689668 9.379713 6.764443 8.869514 9.484915 4.305883 4.586762 3.397593 1.103862 2.205481 5.455720 4.009702 5.846941 5.226610 2.812440 6.339776 7.797442 6.783847 7.555712 10.142769 9.806302 7.725536 6.394679 9.775074 9.190743 8.729168 9.323222 8.898202 10.546060 0.000000 2.466966 4.394829 2.418603 6.341317 5.357361 6.004428 7.583012 5.072548 7.277061 7.710321 3.130824 3.038309 2.819660 1.099767 2.181787 4.323532 3.884668 5.075736 4.895593 2.845050 4.530441 6.008142 5.151898 5.891930 8.372002 8.000344 6.083685 4.776891 8.145576 7.618300 7.262353 7.603563 7.133550 8.773136 1.809715 0.000000 2.954775 6.371113 4.177307 7.995580 7.376815 7.295637 9.407522 6.748479 8.119498 9.794165 5.372885 5.100349 4.635585 2.180638 1.108207 6.766334 5.593416 7.445789 6.938878 2.182431 6.763807 8.261538 6.244001 7.369133 9.943996 9.941940 7.619424 6.009176 9.144620 8.282338 7.777954 9.529788 9.475298 10.899613 2.574325 3.094777 0.000000 2.983628 4.944891 2.682138 6.222175 5.674793 5.529596 7.641302 5.106977 6.396333 8.086083 4.495109 3.801576 4.233909 2.152657 1.104450 5.888109 5.492874 6.842060 6.674816 2.189834 5.111835 6.614256 4.470869 5.664215 8.163619 8.192415 6.013479 4.326356 7.420795 6.567952 6.142373 7.849208 7.827817 9.191646 3.093857 2.466994 1.783001 0.000000 5.074569 2.356974 3.865553 5.558679 4.098105 6.405067 6.314208 3.690854 7.801322 6.671690 2.165577 2.667322 3.442136 5.659063 6.715097 1.093232 3.900992 2.177046 3.433227 7.625225 4.012048 3.807146 6.036163 6.651742 7.322086 5.996792 4.038726 4.462151 8.388312 7.841378 8.450587 7.278393 5.890812 7.420210 6.270183 4.930320 7.451197 6.364866 0.000000 2.827624 5.773312 5.168904 9.205086 7.889332 9.377193 10.376802 7.119189 10.684207 10.691268 3.437814 4.727253 2.162313 3.994382 5.347303 3.902175 1.094252 3.438327 2.179759 6.497746 7.396835 8.148948 8.538959 9.514316 11.279849 10.392537 7.729700 7.147715 11.567386 10.745422 10.889122 10.924180 9.947616 11.642725 3.869313 4.232049 5.458942 5.707916 4.995106 0.000000 5.783030 4.742732 5.807188 8.052028 6.582746 8.854720 8.736982 6.161292 10.280116 8.942731 3.457133 4.676580 3.946826 6.606026 7.955134 2.173323 3.439681 1.095112 2.183090 8.916316 6.377843 6.222034 8.434658 9.011393 9.771399 8.361343 6.446553 6.844515 10.873023 10.334085 10.880918 9.548753 8.049461 9.612666 6.869142 6.073473 8.531254 7.886167 2.510386 4.349557 0.000000 4.942820 6.039592 6.296620 9.592351 8.141252 10.104198 10.516188 7.525185 11.514054 10.736941 3.940593 5.434474 3.453619 5.960835 7.412468 3.434482 2.174539 2.183558 1.095535 8.455370 7.759019 8.058178 9.463127 10.228042 11.517761 10.309803 7.963589 7.907759 12.257922 11.575632 11.924584 11.170126 9.865094 11.538140 5.909266 5.803625 7.730690 7.626188 4.346414 2.508416 2.524104 0.000000 4.574527 7.353670 5.073804 8.348704 7.789176 7.484104 9.575877 7.655302 8.389558 9.564410 6.330175 6.062950 5.746139 2.820081 2.206039 7.557500 6.583794 8.198086 7.766241 1.106503 6.907426 8.623507 6.625282 7.171782 10.150710 10.257965 8.688153 7.050053 9.256382 8.867293 7.941381 9.108860 9.176401 10.631666 2.636756 3.243352 2.551890 3.116824 8.164229 6.494024 9.198406 8.503024 0.000000 4.600166 6.161586 3.935418 6.662907 6.199131 5.764665 7.841767 6.253563 6.720628 7.802551 5.613918 5.023782 5.438585 2.807454 2.199361 6.793979 6.512934 7.668238 7.546809 1.105982 5.299938 7.061618 4.977173 5.394679 8.405652 8.569180 7.317221 5.677782 7.543822 7.276349 6.329830 7.326870 7.462875 8.868995 3.159628 2.662319 3.107839 2.545914 7.196422 6.719422 8.618363 8.424983 1.789119 0.000000 5.020885 7.166265 4.854513 7.605724 7.320854 6.549117 8.874986 7.146596 7.201062 9.022874 6.677172 6.035722 6.318663 3.507662 2.196122 7.995119 7.403542 8.864080 8.603166 1.105315 6.577132 8.291422 5.659484 6.344604 9.286380 9.640264 8.123884 6.356978 8.108240 7.624996 6.615887 8.495148 8.833643 10.098775 3.832777 3.843597 2.521031 2.537555 8.459814 7.444091 9.883039 9.462533 1.787272 1.786860 0.000000 C16H25NO2S 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:20,9,10,15,6,7,18,19,16,17,5,8,14,11,13,12,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.1/rA:45SOO1NCCCCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s6;s7;;s2s3s11;s1s11;s1;s14;s11;s13;s16;s17s18;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3803201 0.1528985 0.1179980 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= 15225 NPrTT= 75185 LenC2= 12911 LenP2D= 39011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.64D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 247 247 247 247 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1226.31782692796 -1226.31019936768 0.007627560277 -1226.56509562550 -0.254896257817 -1225.63907110755 0.926024517946 -1226.67638452377 -1.037313416217 -1226.75808900689 -0.081704483118 -1226.76299570145 -0.004906694568 -1226.76328819393 -0.000292492475 -1226.76335271412 -0.000064520195 -1226.76335773896 -0.000005024842 -1226.76326958530 0.000088153665 -1226.76326967034 -0.000000085041 -1226.76326969297 -0.000000022629 -1226.76326992596 -0.000000232989 -1226.76326996041 -0.000000034453 -1226.76326996143 -0.000000001015 -1226.76326996156 -0.000000000133 -1226.76326996157 -0.000000000015 -1226.76326996 18 1.221401674418e+03 -6.221017402536e+03 2.100135122681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567073402. IVT= 222376 IEndB= 222376 NGot= 4160749568 MDV= 3602363027 LenX= 3602363027 LenY= 3602296022 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= 33411 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864198. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 4.08D+02 8.13D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.86D+02 3.78D+00. 135 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 5.73D-01 6.84D-02. 135 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.47D-04 1.07D-03. 69 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 1.59D-08 9.71D-06. 5 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.17D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 5.97D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 616 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.916 14.673 245.438 -5.038 -9.852 141.653 394.622 13.733 443.024 -12.863 -24.417 237.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2812.500S 2017-05-12T18:18:20.000+02:00 -88.06966 -18.80205 -18.75931 -13.98707 -10.02905 -9.94676 -9.94650 -9.93543 -9.92367 -9.92095 -9.91958 -9.91936 -9.91773 -9.91657 -9.91628 -9.91043 -9.88633 -9.88431 -9.88147 -9.87875 -7.67063 -5.69436 -5.68925 -5.67916 -1.00374 -0.92670 -0.83515 -0.79462 -0.72529 -0.71275 -0.69635 -0.68731 -0.68336 -0.64821 -0.64010 -0.59723 -0.57948 -0.57117 -0.56366 -0.53762 -0.51420 -0.50154 -0.49847 -0.47597 -0.44074 -0.43716 -0.42514 -0.42139 -0.41325 -0.40613 -0.40030 -0.39283 -0.38799 -0.38153 -0.37673 -0.36766 -0.36694 -0.35891 -0.34853 -0.34266 -0.33813 -0.33423 -0.33062 -0.32776 -0.32156 -0.31543 -0.30920 -0.30007 -0.29720 -0.29423 -0.29011 -0.28720 -0.28080 -0.27216 -0.25466 -0.24088 -0.23147 -0.22815 -0.18080 -0.15920 -0.08618 -0.05138 -0.00710 0.02172 0.02915 0.04954 0.08153 0.08589 0.09312 0.09535 0.10406 0.10982 0.11451 0.11721 0.12017 0.12674 0.12748 0.12978 0.13295 0.13432 0.14034 0.14851 0.15526 0.16143 0.16402 0.16502 0.17051 0.17256 0.17415 0.17846 0.18264 0.18466 0.19276 0.19542 0.19729 0.20412 0.20974 0.21606 0.21989 0.22264 0.22577 0.23270 0.23437 0.24374 0.25411 0.25792 0.26054 0.26801 0.27239 0.28404 0.28457 0.29003 0.29402 0.29901 0.30446 0.30921 0.31564 0.31650 0.32824 0.33535 0.33916 0.34026 0.34975 0.35450 0.35500 0.36394 0.36971 0.37300 0.38473 0.38767 0.39272 0.39520 0.39917 0.40358 0.40751 0.41638 0.42803 0.43227 0.43673 0.44338 0.44898 0.45305 0.46059 0.47085 0.47581 0.49556 0.50341 0.51016 0.52510 0.54111 0.54467 0.56737 0.58926 0.59623 0.60935 0.62432 0.65805 0.67666 0.69087 0.71700 0.74961 0.75724 0.76937 0.78834 0.79750 0.81149 0.84012 0.84856 0.87196 0.87730 0.89564 0.90366 0.90639 0.91777 0.93380 0.94470 0.94784 0.95808 0.97652 0.98047 0.98540 1.00365 1.01290 1.02829 1.04218 1.05598 1.06235 1.07122 1.07539 1.08941 1.09369 1.09652 1.11751 1.12703 1.12952 1.13713 1.15093 1.15704 1.17130 1.18447 1.18857 1.20386 1.22843 1.25277 1.26663 1.30012 1.31709 1.36293 1.37202 1.41801 1.46352 1.49385 1.74032 1.76535 5.16321 5.19562 5.29239 7.48950 22.27748 22.47994 22.49281 22.51770 22.52949 22.55780 22.56334 22.58667 22.61895 22.62248 22.64053 22.64838 22.66151 22.66518 22.68365 22.77020 31.53040 41.52110 41.56608 191.74256 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N C C C C 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 H H H H H H H H H H H 0.191450 -0.278880 -0.246060 -0.093080 -0.367286 -0.319718 -0.384402 -0.296944 -0.693028 -0.681442 0.283002 0.170419 -0.339895 -0.616168 -0.327898 -0.323341 -0.232905 -0.232762 -0.215541 -0.679931 0.223356 0.217477 0.224622 0.187515 0.220588 0.214692 0.236500 0.233522 0.212236 0.228167 0.213445 0.221336 0.220734 0.216733 0.249802 0.276543 0.200565 0.247108 0.267334 0.263293 0.234770 0.234985 0.206015 0.213964 0.219106 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 17 18 19 20 S O O N C C C C C C C C C C C C C C C C 0.191450 -0.278880 -0.246060 -0.093080 0.073548 0.092419 0.050878 0.173078 -0.039180 -0.022639 0.283002 0.170419 -0.339895 -0.089823 0.119775 -0.056007 0.030388 0.002008 0.019444 -0.040846 0.00000 6.03826315e-01 -6.02751218e-01 9.06273640e-01 2.51916097e+02 1.46733203e+01 2.45437947e+02 -5.03795961e+00 -9.85210908e+00 1.41653242e+02 -13.0322 -6.7338 -4.9882 -0.0017 0.0008 0.0014 11.3278 17.8046 22.3290 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 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|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 7.4260 17.0040 21.9417 32.5816 44.9761 49.8923 56.0036 80.5847 86.6493 93.5512 109.0823 145.1258 166.1326 176.2122 190.8891 214.4031 219.6507 230.7332 232.5154 266.3944 276.5247 287.1786 297.4106 326.9615 352.9265 369.3500 401.9864 423.3218 439.6308 477.2397 488.5959 516.5446 541.2239 638.8566 672.7255 679.3659 693.2778 736.9850 743.6339 753.2413 758.5999 770.0636 785.3279 798.9274 813.1935 850.0965 890.4788 895.0365 899.3539 910.6610 971.3704 973.7468 999.5506 1010.3541 1030.9681 1038.0883 1039.1659 1050.1382 1058.6735 1066.6343 1068.3267 1079.0019 1088.4155 1106.7033 1116.2486 1127.3945 1174.2351 1181.8811 1205.6314 1214.1042 1227.3543 1240.2899 1249.7833 1263.6135 1279.7572 1289.4163 1299.6196 1321.2962 1334.3328 1335.7141 1342.2492 1363.0237 1370.9018 1373.2827 1380.5101 1388.1589 1388.2697 1414.2545 1432.1350 1447.9073 1452.5422 1457.8093 1467.8009 1472.4211 1473.1478 1477.6387 1478.7904 1480.3538 1484.2302 1488.4674 1497.5391 1563.6150 1592.0924 1617.6802 2871.0256 2917.0501 2974.1147 2977.3993 2982.7504 2990.0609 2990.8947 3021.3723 3024.1246 3035.8425 3040.9511 3044.3356 3052.5059 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