Gaussian 09 GINC-KIMIK2066 CBGUSER 000100084 EM64L-G09RevD.01 26-Jul-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 320.1729999999998 0 1 AuxInfo=1/0/N:20,16,18,21,24,14,11,12,19,23,17,13,15,22,10,8,7,9,6,3,1,2,4,5/CRV:10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,24.1/rA:48O1O1O1OO1O1NNNNCCC3CC3CC3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s7;s1s7s11;s10;s2s9s12;s11;s3s8s14;s12;s9;s14;s19;s4s5s19;s6s10;s23;s11;s12;s7;s14;s8;s16;s16;s16;s18;s18;s18;s19;s9;s20;s20;s20;s10;s21;s21;s21;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9587.inp" -scrdir="/scratch/" chk=000100084.chk nprocshared=4 mem=3GB #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 000100084 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 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 0 0 2 2 2 2 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 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 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 R46 R47 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 23 24 24 24 13 15 17 22 48 22 23 12 13 27 11 17 29 15 19 37 14 23 41 13 16 25 15 18 26 17 20 28 30 31 32 33 34 35 21 22 36 38 39 40 42 43 44 24 45 46 47 1.2293 1.2293 1.2293 1.3545 0.981 1.2264 1.2283 1.4443 1.3878 1.0161 1.4442 1.3878 1.0162 1.3878 1.4444 1.016 1.4393 1.3875 1.0163 1.523 1.5207 1.0966 1.523 1.5207 1.0966 1.523 1.5208 1.0967 1.096 1.0951 1.0952 1.0951 1.0951 1.0961 1.5213 1.5197 1.0966 1.0952 1.0952 1.096 1.096 1.0952 1.0953 1.5051 1.0935 1.0933 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 22 12 12 13 11 11 17 15 15 19 14 14 23 8 8 8 13 13 16 7 7 7 15 15 18 1 1 7 10 10 10 17 17 20 2 2 9 11 11 11 30 30 31 3 3 8 12 12 12 33 33 34 9 9 9 21 21 22 14 14 14 38 38 39 19 19 19 42 42 43 4 4 5 6 6 10 23 23 23 45 45 46 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 48 13 27 27 17 29 29 19 37 37 23 41 41 13 16 25 16 25 25 15 18 26 18 26 26 7 11 11 17 20 28 20 28 28 9 12 12 30 31 32 31 32 32 8 14 14 33 34 35 34 35 35 21 22 36 22 36 36 38 39 40 39 40 40 42 43 44 43 44 44 5 19 19 10 24 24 45 46 47 46 47 47 111.96 122.6723 117.9534 119.1515 122.6724 118.1211 119.204 122.66 119.3687 117.971 123.3685 117.8564 118.5986 107.9887 111.3355 108.123 110.9397 109.316 109.0748 107.987 111.3358 108.0347 110.9448 109.3158 109.1559 124.8071 123.07 112.0916 107.9923 111.3327 107.9764 110.9417 109.2938 109.234 124.8211 123.063 112.0845 111.1671 111.0546 110.9932 107.6663 107.563 108.2438 124.8068 123.0702 112.0919 110.8761 110.9732 111.2719 108.3102 107.714 107.5489 110.5862 111.7279 107.8037 110.3667 109.6075 106.6207 110.8915 110.9672 111.2834 108.2912 107.7198 107.5402 111.0797 111.119 111.1547 107.682 107.5845 108.0597 122.2973 114.7068 122.9934 125.6963 121.8451 112.4498 109.6404 109.369 110.4658 109.3128 108.5756 109.4572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 D103 D104 D105 D106 D107 D108 48 48 13 13 13 27 27 27 12 12 27 27 17 17 17 29 29 29 11 11 29 29 19 19 37 37 15 15 15 37 37 37 23 23 23 41 41 41 14 14 41 41 8 8 16 16 25 25 8 8 8 13 13 13 25 25 25 7 7 18 18 26 26 7 7 7 15 15 15 26 26 26 10 10 20 20 28 28 10 10 10 17 17 17 28 28 28 9 9 9 22 22 22 36 36 36 9 9 21 21 36 36 6 6 6 10 10 10 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 22 22 12 12 12 12 12 12 13 13 13 13 11 11 11 11 11 11 17 17 17 17 15 15 15 15 19 19 19 19 19 19 14 14 14 14 14 14 23 23 23 23 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 5 19 15 18 26 15 18 26 1 11 1 11 13 16 25 13 16 25 3 14 3 14 2 12 2 12 21 22 36 21 22 36 17 20 28 17 20 28 6 24 6 24 1 7 1 7 1 7 30 31 32 30 31 32 30 31 32 2 9 2 9 2 9 33 34 35 33 34 35 33 34 35 3 8 3 8 3 8 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 4 5 4 5 4 5 45 46 47 45 46 47 0.2194 179.6634 -87.6819 150.2919 30.4464 86.8439 -35.1823 -155.0277 0.0057 178.0183 -174.4573 3.5553 -147.6829 90.2963 -29.5054 32.9027 -89.1181 151.0802 0.0 178.0205 179.4083 -2.5712 0.0062 178.0169 179.8141 -2.1753 89.7229 -146.9182 -30.0863 -90.0875 33.2714 150.1033 -87.6837 150.2924 30.39 87.4122 -34.6117 -154.5141 -0.0011 178.9335 -175.0627 3.8719 -34.0902 147.857 88.1741 -89.8786 -151.5007 30.4466 60.2647 -59.5879 179.9462 -60.0309 -179.8835 59.6506 179.5008 59.6481 -60.8177 -34.0901 147.8585 88.1766 -89.8747 -151.3943 30.5544 -58.6971 -179.1139 61.1662 -178.9943 60.589 -59.1309 60.4818 -59.935 -179.6548 -34.0842 147.8553 88.1803 -89.8802 -151.3098 30.6296 -58.6832 -179.0823 61.2053 -178.9828 60.6181 -59.0943 60.4718 -59.9273 -179.6397 61.8894 -57.9677 -178.3527 -62.2533 177.8895 57.5045 -179.3913 60.7515 -59.6335 -3.2574 176.1822 120.2256 -60.3348 -120.8028 58.6368 -16.582 103.2647 -136.1997 164.4365 -75.7167 44.8188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 14011 LenP2D= 42428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.54D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00123 0.00236 0.00342 0.00373 0.00442 0.00478 0.00496 0.00534 0.00713 0.00797 0.00983 0.01034 0.01164 0.01286 0.01499 0.01608 0.01893 0.01935 0.02111 0.02290 0.02539 0.03216 0.03406 0.03838 0.04065 0.04292 0.04699 0.04876 0.04958 0.05082 0.05238 0.05284 0.05431 0.05475 0.05586 0.05608 0.05666 0.05705 0.05807 0.05870 0.05890 0.05923 0.06423 0.06737 0.06970 0.07041 0.07540 0.07592 0.14424 0.15472 0.15667 0.15893 0.15936 0.15957 0.15984 0.16002 0.16007 0.16014 0.16019 0.16035 0.16043 0.16050 0.16064 0.16087 0.16106 0.16185 0.16209 0.16294 0.17437 0.17717 0.17877 0.18030 0.18328 0.18470 0.18737 0.19166 0.21774 0.21898 0.23145 0.23745 0.24124 0.24533 0.24946 0.25025 0.25240 0.25458 0.25703 0.26007 0.26993 0.29319 0.29717 0.30272 0.30282 0.30458 0.30489 0.30831 0.31273 0.32795 0.34027 0.34078 0.34089 0.34115 0.34127 0.34135 0.34141 0.34185 0.34214 0.34226 0.34229 0.34235 0.34241 0.34267 0.34287 0.34328 0.34398 0.34417 0.34788 0.37796 0.39105 0.39578 0.41036 0.44533 0.44913 0.44980 0.45072 0.46103 0.47380 0.47844 0.47996 0.50800 0.51141 0.54015 0.78878 0.89481 0.91146 0.91442 0.92573 RFO step: Lambda=-5.35701852D-09. 1 2 0.00075155 0.00000033 0.00000022 0.00000007 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 R46 R47 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 A81 A82 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 D102 D103 D104 D105 D106 D107 D108 2.41878 2.40048 2.41288 2.64744 1.88029 2.35782 2.40592 2.80754 2.58784 1.93266 2.77291 2.58852 1.94284 2.59962 2.77609 1.94731 2.77029 2.60732 1.94094 2.91501 2.93691 2.09368 2.94707 2.89744 2.08999 2.91805 2.93637 2.09492 2.08588 2.08249 2.08866 2.08652 2.08289 2.08621 2.94112 2.88244 2.09092 2.08266 2.08874 2.08621 2.08678 2.08291 2.08438 2.88395 2.08605 2.08550 2.08516 1.91744 2.13399 2.05424 2.09448 2.13203 2.00921 2.13899 2.10522 2.08708 2.08697 2.12860 2.00796 2.14278 1.85758 1.95377 1.89238 1.94265 1.92560 1.89144 1.91940 1.92500 1.85302 1.93750 1.89022 1.93660 2.13459 2.11552 2.03300 1.86065 1.95533 1.89331 1.94764 1.92051 1.88590 2.15554 2.13729 1.99035 1.93050 1.89751 1.94614 1.90506 1.89454 1.88931 2.13749 2.12532 2.02021 1.93167 1.91922 1.93256 1.89458 1.92029 1.86398 1.96423 1.95684 1.88152 1.90740 1.87407 1.87563 1.89429 1.94516 1.92988 1.89174 1.90570 1.89641 1.93278 1.89585 1.92379 1.90649 1.90265 1.90195 2.13946 1.96388 2.17910 2.12795 2.13631 2.01892 1.90452 1.90316 1.97819 1.87069 1.90098 1.90330 -0.00319 -3.10523 -1.43286 2.70774 0.60836 1.67569 -0.46689 -2.56628 0.01566 -3.13902 -3.09215 0.03635 -2.81614 1.34094 -0.74467 0.24477 -1.88134 2.31624 -0.04251 3.08012 -3.09742 0.02522 0.01959 -3.11838 3.06587 -0.07210 1.40349 -2.72088 -0.65989 -1.64280 0.51601 2.57700 -2.83405 1.31388 -0.76641 0.21579 -1.91946 2.28343 -0.02667 3.11627 -3.06939 0.07355 -0.25280 2.90173 1.88035 -1.24830 -2.30235 0.85218 1.08431 -1.00721 -3.08884 -0.99222 -3.08374 1.11782 -3.11272 1.07894 -1.00269 -1.78993 1.34808 0.34526 -2.79991 2.47540 -0.66978 -0.96345 -3.05656 1.17083 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0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00022 0.00019 0.00023 0.00033 0.00030 0.00034 0.00033 0.00031 0.00034 -0.00105 -0.00096 -0.00113 -0.00103 -0.00112 -0.00102 0.00039 0.00039 0.00040 0.00040 0.00040 0.00041 2.41876 2.40050 2.41289 2.64744 1.88028 2.35781 2.40590 2.80755 2.58785 1.93266 2.77293 2.58854 1.94284 2.59961 2.77611 1.94733 2.77026 2.60734 1.94094 2.91505 2.93687 2.09368 2.94707 2.89745 2.08999 2.91803 2.93639 2.09492 2.08588 2.08250 2.08866 2.08652 2.08290 2.08621 2.94115 2.88243 2.09090 2.08266 2.08874 2.08622 2.08678 2.08291 2.08438 2.88397 2.08604 2.08550 2.08516 1.91747 2.13399 2.05427 2.09446 2.13197 2.00921 2.13899 2.10521 2.08710 2.08693 2.12860 2.00797 2.14275 1.85765 1.95371 1.89230 1.94271 1.92562 1.89142 1.91939 1.92500 1.85304 1.93749 1.89022 1.93659 2.13456 2.11555 2.03300 1.86061 1.95534 1.89335 1.94761 1.92052 1.88591 2.15553 2.13728 1.99037 1.93048 1.89751 1.94620 1.90502 1.89453 1.88932 2.13749 2.12531 2.02022 1.93167 1.91920 1.93254 1.89458 1.92031 1.86398 1.96423 1.95679 1.88160 1.90734 1.87409 1.87564 1.89431 1.94515 1.92988 1.89173 1.90567 1.89641 1.93278 1.89583 1.92378 1.90653 1.90267 1.90193 2.13948 1.96382 2.17914 2.12795 2.13632 2.01891 1.90450 1.90316 1.97818 1.87070 1.90099 1.90331 -0.00321 -3.10516 -1.43278 2.70783 0.60845 1.67591 -0.46666 -2.56604 0.01572 -3.13892 -3.09223 0.03631 -2.81540 1.34158 -0.74391 0.24476 -1.88144 2.31625 -0.04289 3.07986 -3.09700 0.02575 0.01970 -3.11830 3.06552 -0.07248 1.40303 -2.72145 -0.66043 -1.64280 0.51591 2.57692 -2.83394 1.31404 -0.76630 0.21579 -1.91941 2.28343 -0.02673 3.11620 -3.06932 0.07361 -0.25257 2.90192 1.88060 -1.24810 -2.30207 0.85241 1.08402 -1.00744 -3.08912 -0.99260 -3.08406 1.11745 -3.11316 1.07857 -1.00311 -1.78992 1.34813 0.34528 -2.79986 2.47539 -0.66975 -0.96332 -3.05642 1.17098 -3.09525 1.09484 -0.96095 1.08506 -1.00804 -3.06383 -0.19226 2.96803 1.94779 -1.17510 -2.24202 0.91827 -1.01143 -3.09340 1.07847 -3.09626 1.10495 -1.00637 1.07328 -1.00869 -3.12001 1.05359 -1.04007 -3.12270 -1.13234 3.05719 0.97456 3.12146 1.02780 -1.05482 -0.21447 2.96783 1.97577 -1.12512 -2.27902 0.90328 -1.04717 0.99088 3.11445 2.09308 -2.15205 -0.02848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.003619 0.000752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.325666e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 23 24 24 24 13 15 17 22 48 22 23 12 13 27 11 17 29 15 19 37 14 23 41 13 16 25 15 18 26 17 20 28 30 31 32 33 34 35 21 22 36 38 39 40 42 43 44 24 45 46 47 1.28 1.2703 1.2768 1.401 0.995 1.2477 1.2732 1.4857 1.3694 1.0227 1.4674 1.3698 1.0281 1.3757 1.469 1.0305 1.466 1.3797 1.0271 1.5426 1.5541 1.1079 1.5595 1.5333 1.106 1.5442 1.5539 1.1086 1.1038 1.102 1.1053 1.1041 1.1022 1.104 1.5564 1.5253 1.1065 1.1021 1.1053 1.104 1.1043 1.1022 1.103 1.5261 1.1039 1.1036 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 22 12 12 13 11 11 17 15 15 19 14 14 23 8 8 8 13 13 16 7 7 7 15 15 18 1 1 7 10 10 10 17 17 20 2 2 9 11 11 11 30 30 31 3 3 8 12 12 12 33 33 34 9 9 9 21 21 22 14 14 14 38 38 39 19 19 19 42 42 43 4 4 5 6 6 10 23 23 23 45 45 46 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 48 13 27 27 17 29 29 19 37 37 23 41 41 13 16 25 16 25 25 15 18 26 18 26 26 7 11 11 17 20 28 20 28 28 9 12 12 30 31 32 31 32 32 8 14 14 33 34 35 34 35 35 21 22 36 22 36 36 38 39 40 39 40 40 42 43 44 43 44 44 5 19 19 10 24 24 45 46 47 46 47 47 109.8613 122.2687 117.6992 120.005 122.1561 115.119 122.5552 120.6202 119.581 119.5747 121.9598 115.0476 122.7721 106.4315 111.9426 108.4252 111.3055 110.3289 108.3718 109.9733 110.2941 106.1705 111.0106 108.3014 110.9592 122.3029 121.2104 116.4824 106.6072 112.0323 108.4789 111.5914 110.0373 108.054 123.5031 122.4578 114.0388 110.6094 108.7194 111.5058 109.1517 108.5493 108.2493 122.4692 121.7721 115.7496 110.6764 109.963 110.7273 108.5515 110.0246 106.7979 112.5418 112.1189 107.8034 109.2859 107.3762 107.4658 108.5346 111.4492 110.5737 108.3885 109.1883 108.6561 110.7403 108.6242 110.2252 109.2341 109.014 108.9736 122.5823 112.522 124.8532 121.9226 122.4017 115.6757 109.1209 109.0429 113.3418 107.1828 108.9183 109.0513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D101 D102 D103 D104 D105 D106 D107 48 48 13 13 13 27 27 27 12 12 27 27 17 17 17 29 29 29 11 11 29 29 19 19 37 37 15 15 15 37 37 37 23 23 23 41 41 41 14 14 41 41 8 8 16 16 25 25 8 8 8 13 13 13 25 25 25 7 7 18 18 26 26 7 7 7 15 15 15 26 26 26 10 10 20 20 28 28 10 10 10 17 17 17 28 28 28 9 9 9 22 22 22 36 36 36 9 9 21 21 36 36 6 6 6 10 10 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 22 22 12 12 12 12 12 12 13 13 13 13 11 11 11 11 11 11 17 17 17 17 15 15 15 15 19 19 19 19 19 19 14 14 14 14 14 14 23 23 23 23 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 5 19 15 18 26 15 18 26 1 11 1 11 13 16 25 13 16 25 3 14 3 14 2 12 2 12 21 22 36 21 22 36 17 20 28 17 20 28 6 24 6 24 1 7 1 7 1 7 30 31 32 30 31 32 30 31 32 2 9 2 9 2 9 33 34 35 33 34 35 33 34 35 3 8 3 8 3 8 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 4 5 4 5 4 5 45 46 47 45 46 -0.1826 -177.9169 -82.0968 155.1423 34.8564 96.0099 -26.7509 -147.0369 0.8971 -179.8528 -177.1672 2.0829 -161.3531 76.8301 -42.6663 14.0242 -107.7927 132.711 -2.4357 176.4781 -177.4691 1.4447 1.1222 -178.67 175.6614 -4.1308 80.4139 -155.8951 -37.809 -94.1256 29.5654 147.6515 -162.3793 75.28 -43.9122 12.364 -109.9767 130.8311 -1.5283 178.5488 -175.8632 4.214 -14.4844 166.2567 107.7363 -71.5226 -131.915 48.826 62.1263 -57.7091 -176.9776 -56.8499 -176.6853 64.0462 -178.3459 61.8186 -57.4499 -102.5557 77.239 19.7821 -160.4232 141.8298 -38.3755 -55.2018 -175.1281 67.0837 -177.3531 62.7206 -55.0676 62.1605 -57.7658 -175.554 -11.022 170.0559 111.5958 -67.3262 -128.4631 52.6148 -57.9471 -177.2349 61.796 -177.4027 63.3096 -57.6595 61.4949 -57.7929 -178.7619 60.3535 -59.6026 -178.9306 -64.8972 175.1466 55.8186 178.8274 58.8713 -60.4567 -12.2277 170.0989 113.2677 -64.4057 -130.514 51.8126 -60.0207 56.7512 178.4222 119.9017 -123.3264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 320.1729999999998 AuxInfo=1/0/N:20,16,18,21,24,14,11,12,19,23,17,13,15,22,10,8,7,9,6,3,1,2,4,5/CRV:10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,24.1/rA:48O1O1O1OO1O1NNNNCCC3CC3CC3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s7;s1s7s11;s10;s2s9s12;s11;s3s8s14;s12;s9;s14;s19;s4s5s19;s6s10;s23;s11;s12;s7;s14;s8;s16;s16;s16;s18;s18;s18;s19;s9;s20;s20;s20;s10;s21;s21;s21;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.988345 0.000000 4.925437 7.200821 0.000000 6.329464 4.720294 10.793038 0.000000 7.431486 5.138002 11.900336 2.261426 0.000000 6.354600 9.252079 4.006472 12.614259 13.362673 0.000000 2.320590 2.751783 4.942907 5.959468 7.142190 7.544713 0.000000 2.751874 5.749880 2.320528 8.955863 10.015733 4.085420 3.568860 0.000000 4.050195 2.320662 8.363566 2.623919 3.608744 10.191863 3.568852 6.549273 0.000000 6.151319 9.259250 2.749561 12.431855 13.531210 2.328657 7.027798 3.564531 10.093102 0.000000 2.423614 4.462913 2.876561 8.085651 9.055136 5.187803 2.415659 1.444236 5.573201 4.818312 0.000000 2.876665 2.423551 6.326349 4.589164 5.963623 8.804111 1.444301 4.822261 2.415585 8.296054 3.795785 0.000000 1.229329 3.547914 4.225488 6.631757 7.728237 6.319792 1.387849 2.400794 4.192347 5.951788 1.522970 2.485216 0.000000 4.826766 8.159988 2.423597 11.077060 12.250495 2.903047 5.845689 2.415604 8.805480 1.439300 3.795670 7.032167 4.722130 0.000000 3.456148 1.229279 7.230668 3.898093 4.785511 9.329610 2.400874 5.605934 1.387814 9.166567 4.466876 1.523036 3.228361 7.948743 0.000000 3.236962 4.341270 3.539376 8.464562 9.066754 5.102276 3.219183 2.448806 5.850203 5.334443 1.520747 4.511895 2.507499 4.577546 4.713213 0.000000 4.101631 6.942385 1.229321 10.243173 11.359808 3.483733 4.652580 1.387791 7.852890 2.396903 2.485108 5.962813 3.663140 1.522957 6.848818 3.306469 0.000000 4.261833 3.237002 6.972755 4.769831 6.347328 9.908340 2.448857 5.848319 3.219147 9.144624 4.802082 1.520739 3.713614 7.923429 2.507625 5.602141 6.802795 0.000000 5.154883 2.876668 9.502226 2.421762 2.417270 11.046366 4.822256 7.646145 1.444390 11.180272 6.648218 3.795755 5.360529 9.930706 2.485117 6.663706 8.982346 4.511919 0.000000 5.153501 8.663700 3.237073 11.091653 12.498864 4.285615 6.122005 3.219228 9.025980 2.444792 4.511893 7.145135 5.128338 1.520808 8.262547 5.614127 2.507569 7.871772 10.260569 0.000000 5.050948 3.521495 9.555562 3.486386 3.003619 10.536876 5.316559 7.534892 2.438407 10.949130 6.690274 4.560301 5.485256 9.734054 3.289454 6.531370 8.911690 5.600553 1.521292 10.185595 0.000000 6.336534 4.239455 10.805262 1.354541 1.226400 12.409487 6.008920 8.933855 2.453735 12.455626 7.987960 4.785115 6.617651 11.154764 3.703658 8.122576 10.264392 5.196755 1.519667 11.350853 2.496576 0.000000 6.726370 9.680705 3.548873 13.045783 13.951676 1.228283 7.719148 4.199703 10.634335 1.387499 5.367633 9.018485 6.574993 2.488684 9.710680 5.516454 3.232561 9.984595 11.600321 3.714154 11.223928 12.939789 0.000000 8.179060 10.971481 4.462675 14.482641 15.379022 2.392680 9.012698 5.569870 12.042675 2.405309 6.649153 10.354478 7.943191 3.782530 11.063434 6.721044 4.462299 11.240979 13.009765 4.783205 12.653686 14.369197 1.505119 0.000000 3.246813 4.723351 2.544223 8.438980 9.509394 5.669165 2.495373 2.067277 5.979462 4.958311 1.096605 3.924199 2.151009 4.057596 4.764589 2.145973 2.599128 4.607873 7.123305 4.627399 7.363047 8.417877 5.641947 6.782079 0.000000 2.550593 3.246468 6.532401 4.389180 5.974272 8.762082 2.066206 4.818298 2.495779 8.216522 4.070513 1.096598 2.601509 6.866920 2.151059 4.950523 5.996159 2.147001 3.924598 6.835967 4.538206 4.758978 8.984368 10.374049 4.345783 0.000000 3.204598 2.930146 4.733847 6.582126 7.678983 7.680560 1.016148 3.816627 4.219086 7.095130 2.511796 2.120017 2.081494 6.044399 2.911620 3.160067 4.700385 2.618031 5.387283 6.386628 5.975909 6.586925 7.778750 8.971203 2.210252 2.949233 0.000000 4.543411 8.072097 3.246095 10.829893 11.903364 2.583463 5.951149 2.495830 8.587201 2.061203 3.924401 7.057644 4.683809 1.096670 7.841562 4.553690 2.150762 8.110419 9.626963 2.148114 9.277250 10.849274 2.608021 4.056620 4.454574 6.806131 6.288951 0.000000 2.400359 5.922590 3.206312 8.726764 9.782593 4.087406 3.872374 1.016249 6.417520 3.794374 2.121825 4.933981 2.539812 2.512198 5.654851 2.983947 2.082064 6.096119 7.474926 3.202786 7.224803 8.715596 4.358206 5.823326 2.941426 4.730063 4.344341 2.188872 0.000000 3.090583 4.478931 4.231276 8.350210 8.807504 4.929038 3.697371 2.730125 5.771048 5.540319 2.172009 4.809949 2.769638 4.751145 4.813731 1.096017 3.738728 6.084497 6.449442 5.852824 6.074657 7.920913 5.561485 6.844477 3.067942 5.102120 3.880507 4.468992 2.905253 0.000000 4.204086 5.308388 3.115804 9.544538 10.112998 4.551392 4.152506 2.722881 6.926942 4.872420 2.169932 5.508757 3.466868 4.398005 5.755989 1.095130 3.128900 6.490582 7.718791 5.595921 7.566742 9.188298 4.911037 5.970808 2.492522 5.968607 3.934390 4.482460 3.400192 1.768917 0.000000 3.626269 3.584130 4.324036 8.020313 8.500377 6.148013 3.013905 3.398949 5.403486 6.357145 2.169214 4.194151 2.763649 5.606215 4.179316 1.095196 4.258177 5.182881 6.127061 6.561503 6.124881 7.601144 6.550527 7.693284 2.499167 4.837617 2.771526 5.627741 3.937991 1.767804 1.774746 0.000000 4.423246 4.198976 6.610645 5.581296 7.318781 9.757496 2.713445 5.682350 4.156108 8.751918 4.798991 2.167672 3.839977 7.540100 3.465494 5.828759 6.484391 1.095103 5.512282 7.318818 6.530464 6.145206 9.708045 10.921228 4.463497 2.496430 2.823235 7.832242 5.971940 6.398139 6.634372 5.556413 0.000000 4.925816 3.636701 8.022718 3.971169 5.709546 10.846475 3.398737 6.788373 3.019168 10.109676 5.788671 2.168907 4.577544 8.843748 2.770915 6.553027 7.792276 1.095129 4.202061 8.721924 5.448834 4.581920 10.956010 12.243949 5.670274 2.494369 3.671266 8.973651 6.937614 6.939971 7.486601 6.109547 1.775413 0.000000 4.871784 3.085971 7.060585 5.295975 6.614751 10.153534 2.738655 6.174790 3.688515 9.431650 4.973978 2.173345 4.120070 8.308201 2.764258 5.582520 7.055700 1.096061 4.799104 8.375175 5.945464 5.553482 10.219372 11.407734 4.640342 3.069623 2.515202 8.559477 6.560592 6.173578 6.389714 4.994669 1.769470 1.767626 0.000000 5.641541 2.543607 9.611419 3.114499 2.700525 11.290720 4.959482 7.916829 2.063317 11.460623 6.781541 4.052966 5.637066 10.278078 2.595771 6.638130 9.210706 4.619492 1.096567 10.697609 2.153230 2.113090 11.840081 13.199238 7.167850 4.450529 5.335634 10.034277 7.867094 6.506803 7.638127 5.947317 5.690923 4.380573 4.650836 0.000000 4.054439 3.207369 8.527322 2.298569 3.834157 10.371798 3.802610 6.661102 1.015979 10.135625 5.834369 2.514670 4.354568 8.786876 2.083564 6.328423 7.947723 3.202226 2.120149 8.847024 2.977968 2.616791 10.764365 12.196236 6.235798 2.192574 4.562779 8.564689 6.447053 6.249679 7.413098 6.012449 3.975912 2.835874 3.919741 2.934263 0.000000 5.950421 9.617689 4.199148 11.839318 13.256761 4.443187 7.116595 4.156403 9.857100 2.710573 5.512421 8.077625 6.069952 2.167964 9.176477 6.544906 3.465602 8.832901 11.067861 1.095154 10.913745 12.121015 3.839749 4.775805 5.698741 7.681619 7.436687 2.497898 3.976050 6.676530 6.500755 7.532186 8.269039 9.636973 9.388803 11.562956 9.626097 0.000000 4.410912 8.031564 3.637052 10.138217 11.621224 4.955330 5.471346 3.019352 8.181911 3.394234 4.202195 6.352135 4.506716 2.168961 7.511583 5.458345 2.771049 7.084746 9.443225 1.095219 9.409531 10.461485 4.580109 5.771174 4.390421 5.937892 5.860597 2.495558 2.838394 5.658731 5.652966 6.341838 6.530582 7.867960 7.686927 9.943043 7.927262 1.775315 0.000000 5.722152 8.951606 3.085989 11.479256 12.963270 4.890704 6.308853 3.688263 9.420468 2.736044 4.798722 7.361179 5.499015 2.173522 8.573894 5.958929 2.764083 7.900579 10.711400 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6.652794 3.095217 3.538380 6.211257 5.675937 6.646996 7.750863 8.997615 8.837598 10.181268 7.252768 1.798100 1.794760 0.000000 6.395917 10.253830 2.144599 9.587901 11.366800 3.252934 7.181251 3.784012 9.091781 1.027100 4.781797 8.526527 6.101982 2.116355 9.302899 5.202059 2.418934 9.455900 10.009130 3.166259 9.725914 10.360188 2.119617 2.648101 4.699475 8.473258 7.213907 2.884973 4.385349 5.638381 4.517250 6.105988 9.125496 10.419564 9.749517 10.983714 8.384737 3.572348 4.096403 3.167569 0.000000 4.164361 4.053485 7.336385 3.396497 3.452355 9.424886 4.651086 5.502924 2.797206 8.600816 5.032495 4.765935 4.384070 7.442082 3.670080 4.499735 6.670499 6.058112 2.204314 8.083428 1.104278 2.808245 9.468246 10.697690 6.021534 5.098806 5.155150 6.934734 5.184917 3.576122 5.358685 4.597157 6.871313 6.478485 6.065751 3.090451 3.051661 8.806776 7.440075 8.723046 8.812665 0.000000 4.839807 2.821472 8.015537 4.360052 4.069191 10.800150 4.455048 6.343383 2.757953 9.692614 5.482272 4.338353 4.720470 8.559594 3.003399 4.855754 7.546308 5.286998 2.175528 9.172779 1.102229 3.461095 10.700526 11.869969 6.270400 4.972979 4.740979 8.226150 6.199893 4.198996 5.787174 4.529653 6.233191 5.641402 5.035236 2.465363 3.503456 10.013512 8.527458 9.653384 9.756198 1.798965 0.000000 5.661915 4.150475 9.087549 3.902595 2.814842 11.160612 5.872848 7.260249 3.460428 10.396228 6.686511 5.630584 5.890228 9.230104 4.208526 6.113286 8.453032 6.704656 2.196789 9.820262 1.103006 2.725899 11.244349 12.471022 7.608795 6.014904 6.327861 8.702915 6.921496 5.248913 6.982465 6.010583 7.673179 6.897377 6.601850 2.500587 4.058656 10.527222 9.120741 10.453708 10.604030 1.797141 1.795021 0.000000 9.239953 13.436547 5.559737 11.982663 13.807090 2.779828 10.398542 6.839351 12.009149 3.178839 8.053005 11.644187 9.219479 4.485471 12.402261 8.503115 5.575424 12.636157 12.837495 4.886813 12.589975 12.911894 2.156682 1.103889 8.036628 11.420018 10.539460 4.827242 7.130069 8.764215 7.815598 9.464669 12.263063 13.532688 13.034132 13.876441 11.189028 4.426325 5.952068 4.962636 3.420061 11.594496 12.782360 13.373025 0.000000 9.107984 13.090388 5.424126 11.608954 13.222000 2.758787 10.270539 6.661233 11.663715 3.198477 7.830622 11.560088 9.066201 4.488373 12.125890 7.976246 5.450546 12.644709 12.332962 5.362440 11.894203 12.410934 2.155461 1.103599 7.971967 11.440471 10.390517 4.538716 6.975168 8.094518 7.210107 8.952028 12.406843 13.569941 12.944765 13.392193 10.909297 5.036940 6.335490 5.685288 3.419256 10.850744 12.091409 12.588924 1.776597 0.000000 8.627964 12.501300 4.350860 11.599859 13.317606 3.370163 9.478177 6.037503 11.295444 2.571662 7.054455 10.830129 8.390605 4.036947 11.566004 7.301640 4.693175 11.756129 12.126057 4.867270 11.745030 12.387404 2.209295 1.103420 6.964196 10.765852 9.478842 4.507075 6.549755 7.657478 6.482471 8.184482 11.404672 12.725067 12.025403 13.132549 10.575203 4.801479 5.922908 4.867129 2.307821 10.770256 11.808386 12.547626 1.796091 1.797341 0.000000 4.581386 5.786863 8.970137 0.995005 2.413678 9.607963 6.160943 6.680289 3.623730 9.460663 6.787212 5.681780 5.664111 8.064382 4.950976 7.152878 7.882369 7.027445 3.300597 8.012136 4.220685 1.974820 10.086368 11.562046 7.738736 5.189702 7.104333 7.456024 5.817028 6.415061 8.047260 7.554028 7.694830 7.010222 7.608195 3.989201 3.213603 8.437973 7.045486 8.758423 10.018851 4.100974 5.199276 4.486642 12.194452 11.819238 11.937541 0.000000 0.3676718 0.0855684 0.0760090 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= 265 265 265 265 265 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 14481 LenP2D= 43707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.29D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 270 270 270 270 270 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1216.11159416208 -1215.81480409286 0.296790069227 -1216.56981808399 -0.755013991135 -1216.57298250727 -0.003164423284 -1216.69283521417 -0.119852706898 -1216.80519355802 -0.112358343845 -1216.80758083193 -0.002387273910 -1216.80795205980 -0.000371227873 -1216.80797401973 -0.000021959933 -1216.80793205378 0.000041965949 -1216.80792706011 0.000004993673 -1216.80793460477 -0.000007544662 -1216.80793473092 -0.000000126142 -1216.80793483228 -0.000000101366 -1216.80793484219 -0.000000009906 -1216.80793484247 -0.000000000282 -1216.80793484249 -0.000000000025 -1216.80793484 17 1.212713713892e+03 -7.001453050486e+03 2.494698799045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.16141343e-01 2.26589478e+00 1.40777444e+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 46 47 48 8 8 8 8 8 8 7 7 7 7 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 -0.010760639 -0.023572226 0.047331930 0.001870369 -0.021143245 -0.045322296 0.011302114 0.026929969 -0.042538845 0.017302138 0.025821090 0.016120733 -0.031556665 -0.020884964 -0.004544244 -0.036219775 -0.041374943 0.005784988 0.014399859 0.001972735 0.009283466 0.016846994 0.007762285 0.000629757 0.010091356 0.009257013 -0.006201392 0.012723120 -0.006856587 0.007146107 0.001866860 0.003330262 0.000924389 0.002966140 -0.001386466 0.002044732 -0.000596677 0.028199154 -0.050061578 0.000753017 -0.004139190 0.000500765 -0.019390956 0.012053433 0.047673418 -0.003274847 -0.009683124 -0.009525225 -0.031414933 -0.026311231 0.036498798 -0.002351054 0.007830839 -0.002892813 -0.000947823 0.006038325 0.001952069 -0.000071991 0.006515056 0.005627924 -0.001326916 -0.016240841 0.002403994 0.014789878 -0.008401474 -0.015794926 0.025739702 0.038575887 -0.003335788 0.008365579 -0.000958225 0.000231669 0.003791899 0.004960031 -0.002855753 0.002344332 -0.001841882 0.005898390 0.001125396 0.000886935 -0.003567195 -0.000615059 -0.006435573 0.001401389 -0.004723978 -0.004683166 0.003851765 -0.001005505 -0.004185354 0.003669214 0.005006365 0.001684507 -0.001673651 -0.005101897 0.000384312 -0.005099124 0.003671960 0.003668419 0.003140876 -0.005029715 0.000833717 0.002046530 -0.001009758 -0.000075860 -0.006726533 -0.000427998 -0.001383941 -0.006840701 -0.000114821 0.001761206 0.004034635 0.003336873 -0.002260622 0.004645924 -0.005083161 0.000701860 0.002182127 0.001201701 0.005835550 -0.003705420 0.001439300 0.002662395 -0.001853357 0.001253006 0.000619321 0.005884412 0.003634531 0.001685041 -0.003577710 -0.004387950 -0.003433823 -0.001830889 0.000956364 -0.003693221 -0.001608293 0.002647724 0.003051805 -0.007069942 0.006446710 0.005080157 0.001781610 -0.010461165 0.000844653 0.003934065 0.050061578 0.014078546 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1216.84083857441 -1216.84085031273 -0.000011738323 -1216.84085028812 0.000000024610 -1216.84085036610 -0.000000077983 -1216.84085039037 -0.000000024269 -1216.84085039457 -0.000000004199 -1216.84085039474 -0.000000000166 -1216.84085039477 -0.000000000031 -1216.84085039481 -0.000000000044 -1216.84085039 9 1.211232536321e+03 -7.041409388026e+03 2.515210808793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 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 V V V V V V V V V V V V V V V V V V -18.831147 -18.784090 -18.773543 -18.751466 -18.747174 -18.719987 -14.065338 -14.042005 -14.035586 -14.017752 -10.056258 -10.036122 -10.015945 -10.011988 -9.993353 -9.979049 -9.974387 -9.974004 -9.956859 -9.913380 -9.910218 -9.905798 -9.895528 -9.894509 -1.036328 -0.986641 -0.964390 -0.959680 -0.956270 -0.933544 -0.882138 -0.865284 -0.860187 -0.838549 -0.747258 -0.727118 -0.712000 -0.696089 -0.655101 -0.633600 -0.626509 -0.611015 -0.594780 -0.574184 -0.563662 -0.547131 -0.542671 -0.523676 -0.514544 -0.498646 -0.468113 -0.464184 -0.450114 -0.442158 -0.436725 -0.433886 -0.426801 -0.421257 -0.409020 -0.404488 -0.401063 -0.391222 -0.386269 -0.383787 -0.379161 -0.372156 -0.368459 -0.366368 -0.361109 -0.356894 -0.355800 -0.353713 -0.346598 -0.343416 -0.341230 -0.338974 -0.333844 -0.333081 -0.326614 -0.324515 -0.321161 -0.296512 -0.294250 -0.264419 -0.254810 -0.248733 -0.237341 -0.229029 -0.224673 -0.213875 -0.210236 -0.191533 -0.069146 -0.062917 -0.043055 -0.037580 -0.012168 0.019024 0.028725 0.051630 0.069686 0.072495 0.082401 0.088612 0.092033 0.094032 0.098268 0.104114 0.108312 0.113245 0.119398 0.121010 0.124885 0.133668 0.138343 0.140012 0.142437 0.147754 0.152997 0.155095 0.158475 0.161957 0.163075 0.164120 0.167324 0.169015 0.173875 0.175769 0.178254 0.180451 0.184621 0.186593 0.195299 0.198659 0.212945 0.222772 0.227562 0.235533 0.237090 0.243925 0.255495 0.256693 0.261936 0.265682 0.271109 0.272210 0.274094 0.280760 0.288074 0.288867 0.295763 0.311709 0.313154 0.319715 0.326849 0.333905 0.335673 0.345343 0.349972 0.358443 0.363821 0.371428 0.373337 0.374424 0.381607 0.393064 0.393809 0.399072 0.405414 0.409253 0.418350 0.420771 0.427018 0.451530 0.457388 0.462124 0.462624 0.470448 0.490072 0.495039 0.510355 0.517130 0.524290 0.536152 0.541900 0.558938 0.575190 0.584470 0.590749 0.592602 0.608104 0.618189 0.619376 0.639499 0.646971 0.648598 0.651812 0.691005 0.704786 0.718156 0.728985 0.744302 0.752998 0.760974 0.773553 0.779917 0.786035 0.794736 0.806894 0.814368 0.828087 0.836771 0.841949 0.844382 0.862165 0.866789 0.872588 0.885716 0.897093 0.928866 0.932216 0.938659 0.950295 0.965383 0.971935 0.993727 1.002298 1.004918 1.016533 1.026090 1.044128 1.059944 1.064712 1.071210 1.088754 1.093591 1.099652 1.105234 1.114130 1.116128 1.126298 1.132593 1.138876 1.142036 1.168249 1.186818 1.197880 1.209510 1.212514 1.240203 1.276452 1.285504 1.336220 1.339438 1.452694 1.481194 1.495468 1.539513 1.590076 1.655481 1.667815 1.675442 1.682025 1.705709 22.365613 22.385859 22.403045 22.430305 22.445074 22.555890 22.570249 22.589877 22.604011 22.606536 22.609568 22.617182 22.623434 22.628808 31.470855 31.489165 31.496890 31.516251 41.430766 41.514994 41.527881 41.541666 41.551718 41.561381 29.116202 29.116943 29.117704 29.117861 29.117646 29.118029 22.044740 22.044452 22.044392 22.045117 15.956929 15.956721 15.956999 15.957232 15.959195 15.958271 15.958138 15.958379 15.958323 15.956362 15.956092 15.956485 15.955309 15.956477 2.509061 2.380962 2.411785 2.465043 2.845905 2.440275 2.132769 2.137992 2.097944 2.154066 1.569550 1.618986 1.573206 1.562631 1.474276 1.513094 1.515651 1.573379 1.621290 1.640936 1.628148 1.511449 1.704904 1.545565 1.463031 1.543651 1.493754 1.341617 1.396639 1.392212 1.295499 1.441739 2.334828 1.555686 1.475755 1.593511 1.358242 1.390943 1.506860 1.532116 1.474722 1.705759 1.875363 1.297117 1.474817 1.425747 1.257942 1.499694 1.284254 1.593654 1.491381 1.353630 1.502496 1.771512 1.507933 1.675422 1.611277 1.545904 2.376877 2.070411 2.380934 2.286946 2.014329 2.086788 2.318967 2.308399 2.030079 2.364970 2.302686 2.139517 2.161433 2.186313 2.108767 1.604653 1.281939 1.505269 1.235079 1.344124 1.390845 1.366898 1.412546 1.476066 1.546487 1.269614 1.779683 1.431994 1.538088 1.430052 1.544905 1.213856 1.381210 1.439392 1.208204 1.840934 1.147831 1.289369 1.327350 1.310163 1.174849 1.446125 1.256710 1.409491 1.437002 1.293953 1.074913 1.432074 1.407906 1.620174 1.732405 1.749420 1.438554 1.444758 1.800448 1.607136 1.555595 1.637437 1.453973 1.422351 1.736687 1.555354 1.679016 1.687934 1.535762 1.528877 1.604149 1.418294 1.692775 1.656752 1.845107 1.730512 1.952383 1.823388 1.914283 1.838095 2.359494 2.228874 1.993158 2.582549 1.884582 2.040085 2.155229 2.229127 1.718977 2.372633 1.992267 2.135437 2.206473 2.101620 2.445731 2.061395 2.794068 2.463342 2.861016 2.352941 3.116588 3.100532 2.383625 2.838756 2.471504 2.397123 2.168292 2.278431 2.198636 2.381065 2.504940 2.215843 2.218411 2.408369 2.306438 2.210771 2.267994 2.355514 2.240125 2.361693 2.356649 2.370656 2.463512 2.732877 2.435625 2.750743 2.635395 2.693264 2.728521 2.648601 2.684693 2.665600 2.648507 2.895672 2.821167 2.836846 2.874108 2.941700 2.862271 2.867021 2.961509 2.854881 2.873024 2.959818 2.939384 2.970453 2.876361 2.918410 2.927691 2.876669 2.911157 2.860420 2.763563 2.661399 2.598928 2.745119 2.746599 2.671170 2.763203 2.672166 2.694811 2.671017 2.676624 2.731443 2.699951 2.699388 2.704737 2.804785 2.777812 2.749140 2.837775 2.713035 2.760437 3.045052 3.281534 3.235202 3.570818 3.519276 3.690704 4.058246 4.809595 5.164847 5.168722 5.129736 5.128582 5.196321 57.407801 57.409092 57.408455 57.406792 57.403664 57.401240 57.403932 57.402092 57.396542 57.385066 57.385555 57.385903 57.381080 57.382441 80.073904 80.074598 80.073558 80.072180 105.853667 105.842906 105.844663 105.844997 105.844210 105.846582 1.211232536321D+03 PT22304.600S 2017-07-26T09:28:22.000+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 46 47 48 O O O O O O N N N N 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 -0.241438 -0.232588 -0.241671 -0.414502 -0.211957 -0.241987 -0.361875 -0.391552 -0.389500 -0.341820 -0.202513 -0.224874 0.210139 -0.220883 0.262941 -0.673945 0.258683 -0.717339 -0.127971 -0.721440 -0.674749 0.151189 0.225608 -0.805380 0.252090 0.257568 0.320604 0.261486 0.333349 0.231439 0.256971 0.224886 0.243949 0.234204 0.232237 0.289476 0.331660 0.241702 0.233080 0.227710 0.313776 0.213941 0.260573 0.245846 0.258367 0.251016 0.219199 0.394294 0.00000 -18.71999 -14.06534 -14.04200 -14.03559 -14.01775 -10.05626 -10.03612 -10.01594 -10.01199 -9.99335 -9.97905 -9.97439 -9.97400 -9.95686 -9.91338 -9.91022 -9.90580 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0.23553 0.23709 0.24392 0.25550 0.25669 0.26194 0.26568 0.27111 0.27221 0.27409 0.28076 0.28807 0.28887 0.29576 0.31171 0.31315 0.31972 0.32685 0.33390 0.33567 0.34534 0.34997 0.35844 0.36382 0.37143 0.37334 0.37442 0.38161 0.39306 0.39381 0.39907 0.40541 0.40925 0.41835 0.42077 0.42702 0.45153 0.45739 0.46212 0.46262 0.47045 0.49007 0.49504 0.51035 0.51713 0.52429 0.53615 0.54190 0.55894 0.57519 0.58447 0.59075 0.59260 0.60810 0.61819 0.61938 0.63950 0.64697 0.64860 0.65181 0.69101 0.70479 0.71816 0.72898 0.74430 0.75300 0.76097 0.77355 0.77992 0.78603 0.79474 0.80689 0.81437 0.82809 0.83677 0.84195 0.84438 0.86217 0.86679 0.87259 0.88572 0.89709 0.92887 0.93222 0.93866 0.95030 0.96538 0.97193 0.99373 1.00230 1.00492 1.01653 1.02609 1.04413 1.05994 1.06471 1.07121 1.08875 1.09359 1.09965 1.10523 1.11413 1.11613 1.12630 1.13259 1.13888 1.14204 1.16825 1.18682 1.19788 1.20951 1.21251 1.24020 1.27645 1.28550 1.33622 1.33944 1.45269 1.48119 1.49547 1.53951 1.59008 1.65548 1.66781 1.67544 1.68203 1.70571 22.36561 22.38586 22.40304 22.43031 22.44507 22.55589 22.57025 22.58988 22.60401 22.60654 22.60957 22.61718 22.62343 22.62881 31.47085 31.48916 31.49689 31.51625 41.43077 41.51499 41.52788 41.54167 41.55172 41.56138 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 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32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O N N N N 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 -0.318399 -0.267093 -0.298374 -0.428791 -0.219900 -0.290262 -0.358921 -0.383426 -0.399720 -0.389378 -0.170868 -0.201369 0.227749 -0.161536 0.244591 -0.669571 0.193858 -0.730904 -0.115678 -0.676372 -0.675093 0.164129 0.248213 -0.773365 0.266754 0.272907 0.322131 0.264906 0.354195 0.226103 0.275489 0.205605 0.223313 0.245340 0.241532 0.285015 0.394623 0.274534 0.206558 0.221094 0.342888 0.214839 0.258076 0.246625 0.249440 0.249710 0.216375 0.392426 0.00000 -1.46454833e-01 1.27307529e+00 -7.04109158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3723 3.2358 -1.7897 3.7165 -178.0308 -142.6950 -146.7302 2.6943 -16.5718 6.9777 -22.2122 13.1237 9.0885 2.6943 -16.5718 6.9777 145.7729 48.1677 -58.6517 -28.6771 69.6542 -74.3778 -76.8282 10.4800 -55.4940 29.2730 -14442.9505 -2244.7647 -1579.2215 444.6117 -978.0997 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-0.000001282 0.000002286 0.000000382 0.000002967 0.000000306 320.1729999999998 AuxInfo=1/0/N:20,16,18,21,24,14,11,12,19,23,17,13,15,22,10,8,7,9,6,3,1,2,4,5/CRV:10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,24.1/rA:48O1O1O1OO1O1NNNNCCC3CC3CC3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s7;s1s7s11;s10;s2s9s12;s11;s3s8s14;s12;s9;s14;s19;s4s5s19;s6s10;s23;s11;s12;s7;s14;s8;s16;s16;s16;s18;s18;s18;s19;s9;s20;s20;s20;s10;s21;s21;s21;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000100084 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H24N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.1729999999998 0 1 AuxInfo=1/0/N:20,16,18,21,24,14,11,12,19,23,17,13,15,22,10,8,7,9,6,3,1,2,4,5/CRV:10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,24.1/rA:48O1O1O1OO1O1NNNNCCC3CC3CC3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s7;s1s7s11;s10;s2s9s12;s11;s3s8s14;s12;s9;s14;s19;s4s5s19;s6s10;s23;s11;s12;s7;s14;s8;s16;s16;s16;s18;s18;s18;s19;s9;s20;s20;s20;s10;s21;s21;s21;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7583.inp" -scrdir="/scratch/" chk=000100084-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 000100084 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 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 0 0 2 2 2 2 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 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 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| 0.000180 0.000041 0.080280 0.025015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.351402e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2098.1251490403 288 672 288 92 92 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 48 48 48 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 0 0 0 320.1729999999998 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4.651037 4.894625 0.000000 2.852022 2.484365 6.634043 4.741211 6.093985 9.932374 1.485688 4.899508 2.464224 8.513951 3.883122 0.000000 1.279963 4.306594 4.291986 4.834702 6.544875 7.524748 1.369428 2.411050 3.302464 6.060958 1.542557 2.501009 0.000000 4.757655 9.029550 2.468014 7.707221 9.611098 2.833792 6.082634 2.469532 7.541945 1.465974 3.858512 7.250195 4.817986 0.000000 3.370568 1.270277 7.436412 3.967716 4.834296 10.505401 2.494445 5.573511 1.375658 9.237090 4.594987 1.559523 3.253038 7.950559 0.000000 3.454890 5.456534 3.279925 6.364380 7.602831 7.148490 3.140211 2.504563 4.869684 5.420925 1.554143 4.510157 2.556746 4.607028 4.811943 0.000000 4.002424 7.893228 1.276841 7.351983 9.161329 4.290756 4.856175 1.369784 6.691037 2.414025 2.483740 6.161632 3.703598 1.544168 6.902641 3.220818 0.000000 4.279853 2.846036 7.482595 6.099199 7.262681 11.128464 2.477564 6.048222 3.760670 9.553022 4.902173 1.533262 3.739728 8.372137 2.549050 5.491708 7.195543 0.000000 4.160437 2.832595 8.410812 2.434408 2.461417 10.603269 4.440829 6.340490 1.469043 9.764939 5.743414 3.852273 4.561056 8.446479 2.471678 5.670334 7.670552 4.999709 0.000000 4.787736 9.277182 3.492109 7.717497 9.826490 3.252460 6.263901 3.095997 7.705240 2.504514 4.433158 7.245296 5.044651 1.553860 8.108702 5.544165 2.562194 8.304464 8.730180 0.000000 4.632390 3.364308 8.134177 3.459836 3.079374 10.437942 4.775042 6.279765 2.516623 9.547296 5.642340 4.596166 4.801652 8.354495 3.248668 5.157791 7.509203 5.734385 1.556374 8.908231 0.000000 4.592297 4.264263 8.995275 1.400963 1.247704 10.481365 5.490545 6.794277 2.484375 9.970498 6.503509 4.906072 5.331044 8.611060 3.739252 6.562955 8.090835 6.145455 1.525320 8.788978 2.513376 0.000000 7.212809 11.428549 4.018556 9.855554 11.654722 1.273158 8.514561 4.872578 9.917779 1.379735 6.175178 9.725614 7.269101 2.488782 10.381642 6.634023 3.717386 10.824570 10.703609 3.211246 10.465482 10.762071 0.000000 8.572899 12.642196 4.768951 11.310397 13.049297 2.456070 9.678360 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9.397088 2.934682 4.288394 5.682947 7.714415 7.773650 2.490780 3.865417 6.670108 6.405492 7.518503 8.991482 10.023919 9.965449 10.479078 7.577810 0.000000 3.965207 8.520038 3.964703 6.760085 8.934977 4.057263 5.646741 2.872123 6.847999 3.462328 4.138488 6.474053 4.423648 2.211855 7.309609 5.372369 2.859204 7.589086 7.888647 1.105315 8.205749 7.886119 4.187368 5.611057 4.427158 5.930371 6.216738 2.512140 2.439144 5.520862 5.522885 6.295897 7.313461 8.263881 8.282764 8.842470 5.895772 1.790222 0.000000 5.169994 9.502774 3.414840 8.394840 10.539316 3.923241 6.320664 3.445627 8.126762 2.792148 4.574015 7.330032 5.241312 2.199746 8.362330 5.785697 2.800426 8.221203 9.264840 1.103976 9.486843 9.443986 3.623027 4.752527 4.463003 6.910658 6.652795 3.095217 3.538380 6.211257 5.675937 6.646996 7.750863 8.997615 8.837598 10.181267 7.252768 1.798100 1.794759 0.000000 6.395917 10.253830 2.144598 9.587901 11.366801 3.252935 7.181251 3.784012 9.091782 1.027100 4.781796 8.526527 6.101982 2.116354 9.302899 5.202059 2.418934 9.455900 10.009130 3.166259 9.725915 10.360187 2.119617 2.648101 4.699474 8.473258 7.213908 2.884972 4.385350 5.638381 4.517249 6.105988 9.125496 10.419563 9.749517 10.983714 8.384737 3.572349 4.096404 3.167570 0.000000 4.164361 4.053486 7.336385 3.396497 3.452355 9.424887 4.651086 5.502925 2.797206 8.600817 5.032495 4.765935 4.384070 7.442082 3.670080 4.499735 6.670499 6.058112 2.204314 8.083428 1.104278 2.808244 9.468246 10.697691 6.021534 5.098806 5.155150 6.934735 5.184917 3.576123 5.358686 4.597158 6.871313 6.478485 6.065752 3.090450 3.051660 8.806777 7.440076 8.723047 8.812666 0.000000 4.839808 2.821472 8.015537 4.360052 4.069192 10.800151 4.455049 6.343383 2.757953 9.692614 5.482272 4.338353 4.720470 8.559595 3.003400 4.855754 7.546309 5.286998 2.175528 9.172780 1.102229 3.461095 10.700527 11.869970 6.270400 4.972979 4.740979 8.226151 6.199893 4.198997 5.787174 4.529653 6.233191 5.641402 5.035236 2.465364 3.503456 10.013512 8.527459 9.653385 9.756198 1.798965 0.000000 5.661915 4.150475 9.087550 3.902595 2.814843 11.160613 5.872848 7.260250 3.460428 10.396228 6.686512 5.630584 5.890228 9.230104 4.208526 6.113286 8.453033 6.704656 2.196789 9.820263 1.103006 2.725899 11.244349 12.471022 7.608796 6.014905 6.327861 8.702915 6.921497 5.248913 6.982465 6.010583 7.673179 6.897377 6.601850 2.500588 4.058656 10.527223 9.120742 10.453708 10.604030 1.797141 1.795021 0.000000 9.239954 13.436547 5.559737 11.982664 13.807091 2.779829 10.398543 6.839351 12.009149 3.178840 8.053005 11.644187 9.219480 4.485471 12.402262 8.503116 5.575424 12.636157 12.837495 4.886814 12.589976 12.911894 2.156682 1.103889 8.036628 11.420019 10.539461 4.827242 7.130070 8.764215 7.815598 9.464669 12.263063 13.532688 13.034132 13.876441 11.189028 4.426325 5.952069 4.962636 3.420061 11.594497 12.782360 13.373026 0.000000 9.107983 13.090388 5.424126 11.608954 13.222000 2.758787 10.270539 6.661233 11.663715 3.198477 7.830622 11.560087 9.066201 4.488373 12.125889 7.976245 5.450545 12.644708 12.332962 5.362439 11.894203 12.410933 2.155460 1.103599 7.971967 11.440471 10.390517 4.538715 6.975168 8.094517 7.210107 8.952028 12.406842 13.569940 12.944765 13.392192 10.909296 5.036940 6.335490 5.685288 3.419255 10.850744 12.091409 12.588924 1.776598 0.000000 8.627964 12.501300 4.350860 11.599860 13.317606 3.370164 9.478178 6.037504 11.295445 2.571663 7.054455 10.830129 8.390605 4.036947 11.566004 7.301640 4.693175 11.756129 12.126057 4.867270 11.745031 12.387404 2.209295 1.103420 6.964196 10.765852 9.478842 4.507075 6.549756 7.657478 6.482472 8.184482 11.404672 12.725067 12.025404 13.132549 10.575203 4.801479 5.922909 4.867129 2.307821 10.770256 11.808387 12.547627 1.796090 1.797341 0.000000 4.581386 5.786864 8.970137 0.995005 2.413678 9.607963 6.160944 6.680290 3.623730 9.460663 6.787212 5.681780 5.664112 8.064383 4.950977 7.152878 7.882369 7.027445 3.300598 8.012136 4.220686 1.974820 10.086369 11.562046 7.738737 5.189703 7.104334 7.456025 5.817028 6.415061 8.047261 7.554028 7.694831 7.010222 7.608195 3.989201 3.213603 8.437974 7.045486 8.758423 10.018851 4.100974 5.199276 4.486643 12.194453 11.819237 11.937542 0.000000 C14H24N4O6 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 0 0 0 320.1729999999998 AuxInfo=1/0/N:20,16,18,21,24,14,11,12,19,23,17,13,15,22,10,8,7,9,6,3,1,2,4,5/CRV:10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,24.1/rA:48O1O1O1OO1O1NNNNCCC3CC3CC3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s7;s1s7s11;s10;s2s9s12;s11;s3s8s14;s12;s9;s14;s19;s4s5s19;s6s10;s23;s11;s12;s7;s14;s8;s16;s16;s16;s18;s18;s18;s19;s9;s20;s20;s20;s10;s21;s21;s21;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3676718 0.0855684 0.0760090 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= 18528 NPrTT= 94104 LenC2= 14481 LenP2D= 43707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.29D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 270 270 270 270 270 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1216.15137490711 -1215.23975672972 0.911618177392 -1216.26977546042 -1.030018730697 -1216.55651442800 -0.286738967583 -1216.77777705867 -0.221262630674 -1216.83391619867 -0.056139139994 -1216.83898849767 -0.005072299004 -1216.84070979864 -0.001721300968 -1216.84089295951 -0.000183160872 -1216.84091537475 -0.000022415242 -1216.84089456268 0.000020812075 -1216.84089287766 0.000001685018 -1216.84089529179 -0.000002414129 -1216.84089530568 -0.000000013890 -1216.84089538471 -0.000000079034 -1216.84089538662 -0.000000001902 -1216.84089538679 -0.000000000176 -1216.84089538687 -0.000000000078 -1216.84089538689 -0.000000000022 -1216.84089539 19 1.211232319971e+03 -7.041408889435e+03 2.515210525037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 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= 41616 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049379. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 2.77D+02 5.22D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.89D+02 3.40D+00. 144 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 2.56D-01 6.50D-02. 144 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.88D-04 1.10D-03. 96 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.38D-08 1.03D-05. 6 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 9.73D-13 7.87D-08. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 3.12D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 680 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.663 11.976 198.790 -0.361 -10.286 159.082 352.034 16.026 378.056 -15.536 -53.781 265.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4853.200S 2017-07-26T09:48:58.000+02:00 -18.83116 -18.78409 -18.77355 -18.75146 -18.74717 -18.71998 -14.06534 -14.04201 -14.03561 -14.01776 -10.05626 -10.03614 -10.01594 -10.01199 -9.99335 -9.97906 -9.97438 -9.97400 -9.95686 -9.91338 -9.91021 -9.90579 -9.89553 -9.89451 -1.03633 -0.98664 -0.96439 -0.95968 -0.95627 -0.93354 -0.88214 -0.86529 -0.86019 -0.83855 -0.74726 -0.72712 -0.71200 -0.69609 -0.65510 -0.63360 -0.62651 -0.61102 -0.59478 -0.57419 -0.56366 -0.54713 -0.54268 -0.52368 -0.51455 -0.49865 -0.46811 -0.46419 -0.45012 -0.44216 -0.43672 -0.43389 -0.42681 -0.42126 -0.40902 -0.40449 -0.40106 -0.39122 -0.38627 -0.38379 -0.37916 -0.37216 -0.36846 -0.36637 -0.36111 -0.35689 -0.35580 -0.35371 -0.34660 -0.34341 -0.34123 -0.33898 -0.33384 -0.33308 -0.32661 -0.32451 -0.32116 -0.29651 -0.29425 -0.26442 -0.25481 -0.24874 -0.23734 -0.22904 -0.22467 -0.21388 -0.21024 -0.19153 -0.06915 -0.06291 -0.04305 -0.03757 -0.01216 0.01901 0.02873 0.05162 0.06969 0.07250 0.08240 0.08861 0.09204 0.09402 0.09827 0.10414 0.10830 0.11325 0.11940 0.12101 0.12489 0.13366 0.13835 0.14001 0.14244 0.14775 0.15299 0.15509 0.15848 0.16196 0.16307 0.16412 0.16732 0.16902 0.17387 0.17577 0.17823 0.18045 0.18461 0.18659 0.19530 0.19864 0.21295 0.22276 0.22756 0.23552 0.23709 0.24393 0.25548 0.25669 0.26194 0.26568 0.27108 0.27221 0.27409 0.28072 0.28809 0.28888 0.29575 0.31167 0.31312 0.31972 0.32685 0.33388 0.33563 0.34537 0.34998 0.35844 0.36381 0.37142 0.37334 0.37439 0.38156 0.39307 0.39380 0.39908 0.40552 0.40920 0.41831 0.42077 0.42703 0.45151 0.45742 0.46213 0.46265 0.47046 0.49009 0.49505 0.51035 0.51712 0.52427 0.53618 0.54192 0.55893 0.57518 0.58447 0.59074 0.59259 0.60811 0.61819 0.61937 0.63951 0.64698 0.64859 0.65181 0.69100 0.70480 0.71818 0.72899 0.74431 0.75301 0.76096 0.77354 0.77993 0.78605 0.79473 0.80689 0.81438 0.82810 0.83677 0.84195 0.84437 0.86217 0.86678 0.87259 0.88573 0.89709 0.92888 0.93222 0.93866 0.95029 0.96538 0.97192 0.99372 1.00229 1.00491 1.01654 1.02608 1.04413 1.05995 1.06471 1.07121 1.08875 1.09359 1.09964 1.10524 1.11413 1.11614 1.12630 1.13259 1.13887 1.14204 1.16825 1.18682 1.19787 1.20952 1.21251 1.24020 1.27644 1.28549 1.33621 1.33944 1.45271 1.48121 1.49547 1.53947 1.59007 1.65549 1.66783 1.67543 1.68200 1.70572 22.36561 22.38586 22.40304 22.43031 22.44507 22.55590 22.57025 22.58987 22.60401 22.60654 22.60956 22.61719 22.62344 22.62881 31.47085 31.48916 31.49688 31.51624 41.43076 41.51499 41.52788 41.54167 41.55172 41.56139 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 46 47 48 O O O O O O N N N N 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 -0.318348 -0.267118 -0.298478 -0.428764 -0.219892 -0.290255 -0.358760 -0.383461 -0.399657 -0.389427 -0.171251 -0.201140 0.227504 -0.161425 0.244546 -0.669397 0.194125 -0.730954 -0.115747 -0.676496 -0.675014 0.164075 0.248192 -0.773409 0.266842 0.272835 0.322123 0.264878 0.354211 0.226102 0.275453 0.205609 0.223309 0.245344 0.241550 0.285031 0.394640 0.274556 0.206580 0.221120 0.342884 0.214823 0.258063 0.246609 0.249446 0.249719 0.216383 0.392441 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 21 22 23 24 O O O O O O N N N N C C C C C C C C C C C C C C -0.318348 -0.267118 -0.298478 -0.036324 -0.219892 -0.290255 -0.036637 -0.029250 -0.005017 -0.046543 0.095591 0.071695 0.227504 0.103453 0.244546 0.037767 0.194125 -0.020752 0.169284 0.025761 0.044481 0.164075 0.248192 -0.057861 0.00000 -3.16787822e-01 -1.41430133e+00 -1.91673116e-01 2.42662852e+02 1.19760364e+01 1.98789817e+02 -3.60946699e-01 -1.02864802e+01 1.59081922e+02 -3.8798 -0.0011 -0.0010 -0.0009 0.9030 4.5203 11.4993 14.9463 18.8077 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3745 14.8019 18.7870 30.0741 37.8105 39.3509 54.3097 67.8431 75.8947 84.2027 84.9170 101.2119 105.4497 113.4901 125.9296 137.9251 172.1148 186.8052 195.2298 205.1894 224.1394 230.5145 239.1643 244.8266 248.5166 274.1465 284.0227 297.1750 316.5149 319.1697 333.0291 376.3896 408.2389 414.6592 437.1181 460.7538 530.3445 538.3093 550.3935 571.8726 582.9648 602.8740 609.3340 627.8170 638.3390 663.0883 678.7130 688.8559 698.5353 722.3212 735.7593 745.2361 751.4396 790.6128 861.1936 878.4388 883.0455 898.6011 910.2191 932.2786 945.1951 958.4804 991.6457 1008.9893 1033.7729 1043.4972 1050.2425 1055.7912 1072.8378 1080.3807 1090.3330 1101.1025 1118.7308 1122.8452 1145.5567 1159.0007 1177.7399 1215.0828 1225.7529 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