Gaussian 09 GINC-KIMIK2065 CBGUSER 000266347 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.1548999999998 0 1 AuxInfo=1/0/N:22,16,15,19,14,13,17,20,12,21,18,11,9,7,8,10,6,4,3,2,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,16.2,21.1/rA:38OOOOO1NN2NNN2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s6;s2s12;s3s13;s1s14;s4s15;s6s8;s6s7s9;s7s17;s5s10s19;s8s10s11;s9;s12;s13;s14;s15;s16;s16;s2;s3;s8;s9;s4;s22;s22;s22;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10404.inp" -scrdir="/scratch/" chk=000266347.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266347 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 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 22 22 22 12 15 13 29 14 30 16 33 20 12 17 18 18 19 17 21 31 18 22 32 20 21 21 37 38 13 23 14 24 15 25 16 26 27 28 19 20 34 35 36 1.4415 1.4568 1.4252 0.9877 1.4183 1.0043 1.4447 0.9832 1.2015 1.4735 1.4072 1.4597 1.3463 1.4029 1.397 1.4324 1.0202 1.4111 1.487 1.0294 1.4518 1.311 1.426 1.0158 1.025 1.5569 1.1223 1.5509 1.1156 1.5491 1.1133 1.5355 1.1128 1.1061 1.1056 1.4093 1.4745 1.1094 1.1015 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 14 16 12 12 17 18 17 17 21 18 18 22 20 21 21 37 1 1 1 6 6 13 2 2 2 12 12 14 3 3 3 13 13 15 1 1 1 14 14 16 4 4 4 15 15 27 6 6 8 6 6 7 7 7 17 5 5 10 8 8 10 9 9 9 34 34 35 1 2 3 4 6 6 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 29 30 33 17 18 18 19 21 31 31 22 32 32 21 37 38 38 6 13 23 13 23 23 12 14 24 14 24 24 13 15 25 15 25 25 14 16 26 16 26 26 15 27 28 27 28 28 8 19 19 7 9 9 17 20 20 10 19 19 10 11 11 34 35 36 35 36 36 111.5786 110.1666 111.379 109.75 128.4862 126.7711 104.6631 106.4569 114.4132 120.701 124.8566 114.6358 114.5845 112.4676 124.5682 115.0914 112.4812 110.2578 108.6339 107.0724 105.6239 111.4883 110.3361 113.3616 104.5249 113.1008 109.329 105.0003 114.5414 110.2713 105.898 115.123 107.6311 104.0236 111.9839 112.057 105.8046 108.4508 103.4207 113.8347 113.1478 111.3694 103.5685 109.7956 108.9071 112.5266 111.9378 109.8797 129.1705 107.5014 123.3135 111.1642 119.935 128.2682 110.1273 128.6698 121.2021 119.2978 128.5709 112.1304 124.3182 113.7156 121.825 109.829 114.0781 108.2736 107.1471 107.7628 109.5785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 12 29 29 29 30 30 30 33 33 33 17 17 17 18 18 18 12 12 18 18 12 12 17 17 19 19 18 18 21 21 31 31 17 17 31 31 22 22 32 32 18 18 18 32 32 32 21 21 20 20 37 37 38 38 1 1 1 6 6 6 23 23 23 2 2 2 12 12 12 24 24 24 3 3 3 13 13 13 25 25 25 1 1 1 14 14 14 26 26 26 6 6 8 8 7 7 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 19 19 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 22 22 20 20 21 21 21 21 21 21 13 13 13 13 13 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 16 16 16 16 16 19 19 19 19 20 20 20 20 6 13 23 14 16 26 12 14 24 13 15 25 15 27 28 1 13 23 1 13 23 8 19 8 19 7 9 7 9 6 9 17 20 6 19 6 19 10 11 10 11 6 7 6 7 34 35 36 34 35 36 5 19 8 11 8 10 8 10 2 14 24 2 14 24 2 14 24 3 15 25 3 15 25 3 15 25 1 16 26 1 16 26 1 16 26 4 27 28 4 27 28 4 27 28 7 20 7 20 5 10 5 10 114.079 -6.4485 -127.5537 20.534 -101.9575 139.7144 172.0902 58.4377 -64.8462 -145.1182 -30.7975 94.952 -175.588 -55.208 65.1431 1.122 118.8781 -114.2242 -175.1247 -57.3686 69.5291 7.1846 -174.1928 -175.9224 2.7001 173.9469 -14.4345 -3.017 168.6016 2.0397 -168.7019 -0.2657 179.4039 -179.9203 1.6518 1.9489 -176.4791 -0.8529 174.8841 177.1885 -7.0745 173.784 -16.186 41.5506 -148.4194 52.552 -67.7404 169.9778 -174.2169 65.4906 -56.7911 178.6001 -1.7138 1.0283 -174.3774 57.343 -126.8006 -175.2448 0.6116 -129.4904 -10.2139 110.8944 111.8164 -128.9071 -7.7988 -13.4152 105.8612 -133.0304 -103.219 135.0354 13.8208 143.4164 21.6709 -99.5438 19.5429 -102.2027 136.5827 -141.1436 -22.1547 106.3149 -25.7419 93.247 -138.2834 95.4239 -145.5871 -17.1175 -174.8822 66.6108 -57.7166 67.648 -50.859 -175.1864 -61.7231 179.7699 55.4425 -1.6367 178.6649 177.0855 -2.613 2.4344 -177.2155 -177.9283 2.4218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11978 LenP2D= 38338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.37D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00150 0.00263 0.00547 0.00698 0.00930 0.01089 0.01121 0.01186 0.01234 0.01290 0.01417 0.01518 0.01563 0.01662 0.01708 0.01802 0.01934 0.01992 0.02731 0.02965 0.03376 0.03634 0.04378 0.04869 0.04970 0.05234 0.05412 0.05630 0.05990 0.06124 0.06312 0.06671 0.06843 0.07097 0.07308 0.07451 0.07961 0.08727 0.10943 0.11053 0.13383 0.13543 0.15470 0.15544 0.15639 0.15697 0.15961 0.16009 0.16031 0.16246 0.16603 0.17122 0.17986 0.19391 0.19592 0.21023 0.22558 0.23214 0.23876 0.24645 0.24749 0.24960 0.25135 0.25243 0.25633 0.25972 0.26383 0.27165 0.28140 0.31327 0.32040 0.32252 0.32281 0.32676 0.33029 0.33074 0.33144 0.33452 0.33488 0.33710 0.33895 0.34857 0.35792 0.36409 0.37060 0.39218 0.39651 0.40048 0.40903 0.41101 0.41691 0.42040 0.42752 0.43573 0.43726 0.44312 0.44937 0.45108 0.45716 0.46703 0.48334 0.50032 0.51119 0.53942 0.61129 0.62244 0.92656 RFO step: Lambda=-4.95846738D-07. 1 2 3 0.00197715 0.00000378 0.00000000 0.00000327 0.00000137 0.00000137 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 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 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 2.82764 2.81706 2.76327 1.87402 2.73712 1.89843 2.79468 1.86589 2.38510 2.77542 2.65394 2.71948 2.53432 2.67500 2.62371 2.66171 1.93381 2.61059 2.77777 1.93993 2.72701 2.49983 2.62998 1.92257 1.92343 2.92082 2.09056 2.92855 2.09364 2.92984 2.09133 2.91918 2.08089 2.09339 2.09024 2.63943 2.78618 2.09280 2.08413 2.08431 1.90329 1.89059 1.88905 1.94198 2.21038 2.23761 1.82665 1.84341 2.00862 2.08739 2.17818 2.06651 2.08733 2.07739 2.14581 2.13452 2.00963 2.07977 1.89918 1.84496 1.85712 1.97865 1.94433 1.93249 1.90123 1.98119 1.91855 1.81601 1.93639 1.90857 1.95622 2.05463 1.87442 1.78000 1.89152 1.90119 1.79313 1.90754 1.86078 2.00371 1.96349 1.92468 1.84596 1.93340 1.93462 1.93651 1.91293 1.90025 2.24207 1.88068 2.16043 1.95548 2.13467 2.19288 1.91705 2.27351 2.09262 2.11177 2.18836 1.98302 2.17357 2.01714 2.09226 1.95661 1.91881 1.89986 1.87049 1.90909 1.90847 2.00979 -0.12092 -2.17648 0.51598 -1.61914 2.58389 2.95800 0.94368 -1.20008 -1.78905 0.26694 2.41854 2.99195 -1.19159 0.91989 0.49613 2.54358 -1.54593 -2.80744 -0.75999 1.43369 -0.08490 3.06141 -3.09512 0.05119 -3.05283 0.10674 -0.04538 3.11418 0.02025 -3.14004 0.01343 -3.13080 3.13074 -0.01626 -0.14774 2.98844 0.02987 -3.13393 -2.96672 0.15266 -3.13615 0.02594 -0.33834 2.82376 1.14175 -0.93692 -3.02703 -1.65805 2.54646 0.45635 3.09051 -0.05973 0.01075 -3.10773 0.36564 -2.79705 3.14057 -0.02213 -2.44331 -0.32492 1.72564 1.76102 -2.40378 -0.35321 -0.43897 1.67942 -2.55320 -1.37728 2.69245 0.68821 2.84171 0.62825 -1.37599 0.77197 -1.44149 2.83746 -2.84647 -0.77768 1.44243 -0.69841 1.37038 -2.69269 1.29870 -2.91569 -0.69558 3.04116 0.94354 -1.15563 1.03784 -1.05978 3.12423 -1.20190 2.98367 0.88450 -0.04200 3.10192 3.10404 -0.03523 0.06390 -3.06860 -3.08055 0.07013 0.00010 0.00006 0.00006 0.00001 0.00006 -0.00004 0.00004 0.00004 -0.00010 0.00001 -0.00007 0.00003 -0.00005 -0.00005 0.00003 0.00001 0.00002 0.00009 0.00001 0.00002 -0.00004 0.00007 -0.00009 -0.00004 -0.00003 0.00003 0.00000 -0.00010 0.00000 0.00006 0.00001 -0.00009 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00003 -0.00003 0.00005 -0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00009 0.00004 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00006 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00002 0.00004 0.00002 -0.00001 -0.00003 0.00010 -0.00002 -0.00007 0.00002 0.00000 -0.00008 0.00001 0.00004 0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00003 -0.00004 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00005 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00003 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00004 -0.00002 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0.00024 -0.00008 -0.00012 0.00020 -0.00002 0.00003 -0.00001 0.00006 -0.00013 0.00005 0.00014 0.00016 -0.00009 -0.00025 0.00026 -0.00023 -0.00063 -0.00039 -0.00083 0.00018 0.00013 -0.00014 -0.00026 -0.00088 -0.00078 -0.00504 -0.00584 -0.00598 0.00216 0.00218 0.00229 0.00176 0.00131 0.00229 0.00228 0.00183 0.00282 0.00001 0.00047 -0.00044 0.00003 0.00008 0.00006 0.00050 0.00048 -0.00080 -0.00078 0.00080 0.00046 0.00012 -0.00041 -0.00101 -0.00154 0.00027 -0.00043 0.00146 0.00076 0.00320 0.00318 -0.00369 -0.00371 -0.00478 -0.00466 -0.00442 0.00204 0.00216 0.00240 0.00017 -0.00024 0.00006 0.00078 0.00068 0.00002 0.00051 -0.00015 -0.00049 0.00027 0.00018 0.00002 0.00077 0.00069 -0.00072 0.00004 -0.00004 -0.00076 0.00006 -0.00005 -0.00095 -0.00013 -0.00024 -0.00094 -0.00011 -0.00023 0.00104 0.00199 0.00117 -0.00005 0.00090 0.00008 0.00085 0.00180 0.00097 0.00415 0.00445 0.00404 0.00376 0.00406 0.00365 0.00460 0.00490 0.00449 -0.00051 -0.00021 -0.00007 0.00023 0.00005 0.00048 -0.00032 0.00011 2.82838 2.81699 2.76346 1.87400 2.73747 1.89829 2.79479 1.86595 2.38502 2.77538 2.65374 2.71973 2.53416 2.67492 2.62371 2.66190 1.93384 2.61103 2.77787 1.94005 2.72703 2.49990 2.62976 1.92252 1.92337 2.92073 2.09048 2.92792 2.09362 2.93023 2.09135 2.91870 2.08092 2.09338 2.09026 2.63943 2.78607 2.09286 2.08411 2.08434 1.90317 1.89060 1.88951 1.94191 2.21024 2.23783 1.82664 1.84354 2.00860 2.08736 2.17808 2.06574 2.08673 2.07663 2.14570 2.13442 2.00983 2.07963 1.89885 1.84475 1.85678 1.97871 1.94448 1.93311 1.90094 1.98179 1.91822 1.81637 1.93629 1.90836 1.95552 2.05426 1.87489 1.78002 1.89237 1.90099 1.79311 1.90848 1.86079 2.00337 1.96321 1.92448 1.84526 1.93333 1.93479 1.93691 1.91309 1.90029 2.24214 1.88075 2.16029 1.95538 2.13454 2.19312 1.91697 2.27339 2.09282 2.11175 2.18839 1.98301 2.17363 2.01702 2.09231 1.95675 1.91897 1.89977 1.87024 1.90935 1.90824 2.00916 -0.12132 -2.17731 0.51616 -1.61901 2.58375 2.95774 0.94280 -1.20086 -1.79409 0.26110 2.41255 2.99411 -1.18941 0.92218 0.49789 2.54489 -1.54363 -2.80516 -0.75816 1.43651 -0.08489 3.06189 -3.09556 0.05122 -3.05275 0.10680 -0.04488 3.11466 0.01945 -3.14082 0.01423 -3.13034 3.13086 -0.01667 -0.14875 2.98691 0.03014 -3.13436 -2.96526 0.15343 -3.13295 0.02913 -0.34203 2.82004 1.13697 -0.94158 -3.03146 -1.65601 2.54862 0.45875 3.09068 -0.05996 0.01081 -3.10695 0.36632 -2.79703 3.14108 -0.02227 -2.44380 -0.32465 1.72583 1.76104 -2.40300 -0.35252 -0.43968 1.67946 -2.55324 -1.37804 2.69251 0.68816 2.84075 0.62812 -1.37623 0.77103 -1.44160 2.83724 -2.84543 -0.77569 1.44360 -0.69846 1.37128 -2.69262 1.29955 -2.91389 -0.69461 3.04531 0.94799 -1.15159 1.04160 -1.05572 3.12788 -1.19729 2.98857 0.88899 -0.04251 3.10171 3.10397 -0.03500 0.06396 -3.06813 -3.08087 0.07023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000031 0.008553 0.001977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.232763e-06 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 22 22 22 12 15 13 29 14 30 16 33 20 12 17 18 18 19 17 21 31 18 22 32 20 21 21 37 38 13 23 14 24 15 25 16 26 27 28 19 20 34 35 36 1.4963 1.4907 1.4623 0.9917 1.4484 1.0046 1.4789 0.9874 1.2621 1.4687 1.4044 1.4391 1.3411 1.4156 1.3884 1.4085 1.0233 1.3815 1.4699 1.0266 1.4431 1.3229 1.3917 1.0174 1.0178 1.5456 1.1063 1.5497 1.1079 1.5504 1.1067 1.5448 1.1012 1.1078 1.1061 1.3967 1.4744 1.1075 1.1029 1.103 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 13 14 16 12 12 17 18 17 17 21 18 18 22 20 21 21 37 1 1 1 6 6 13 2 2 2 12 12 14 3 3 3 13 13 15 1 1 1 14 14 16 4 4 4 15 15 27 6 6 8 6 6 7 7 7 17 5 5 10 8 8 10 9 9 9 34 34 35 1 2 3 4 6 6 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 29 30 33 17 18 18 19 21 31 31 22 32 32 21 37 38 38 6 13 23 13 23 23 12 14 24 14 24 24 13 15 25 15 25 25 14 16 26 16 26 26 15 27 28 27 28 28 8 19 19 7 9 9 17 20 20 10 19 19 10 11 11 34 35 36 35 36 36 109.0506 108.3228 108.2346 111.2671 126.6457 128.2054 104.6596 105.6196 115.0853 119.5985 124.8006 118.4024 119.5949 119.0258 122.9456 122.2991 115.1433 119.1623 108.815 105.7084 106.4053 113.3683 111.4021 110.7238 108.9326 113.5136 109.9251 104.0496 110.9469 109.353 112.0832 117.7214 107.3965 101.9866 108.3759 108.9302 102.7389 109.2941 106.6147 114.8042 112.4999 110.2758 105.7659 110.7758 110.8454 110.9536 109.6026 108.8766 128.4612 107.7548 123.7834 112.0407 122.3078 125.6425 109.8391 130.2624 119.8984 120.9953 125.3837 113.6189 124.5362 115.5738 119.8779 112.1056 109.9398 108.8542 107.1712 109.3829 109.3473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 15 15 15 12 12 12 29 29 29 30 30 30 33 33 33 17 17 17 18 18 18 12 12 18 18 12 12 17 17 19 19 18 18 21 21 31 31 17 17 31 31 22 22 32 32 18 18 18 32 32 32 21 21 20 20 37 37 38 38 1 1 1 6 6 6 23 23 23 2 2 2 12 12 12 24 24 24 3 3 3 13 13 13 25 25 25 1 1 1 14 14 14 26 26 26 6 6 8 8 7 7 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 19 19 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 22 22 20 20 21 21 21 21 21 21 13 13 13 13 13 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 16 16 16 16 16 19 19 19 19 20 20 20 6 13 23 14 16 26 12 14 24 13 15 25 15 27 28 1 13 23 1 13 23 8 19 8 19 7 9 7 9 6 9 17 20 6 19 6 19 10 11 10 11 6 7 6 7 34 35 36 34 35 36 5 19 8 11 8 10 8 10 2 14 24 2 14 24 2 14 24 3 15 25 3 15 25 3 15 25 1 16 26 1 16 26 1 16 26 4 27 28 4 27 28 4 27 28 7 20 7 20 5 10 5 115.1522 -6.9285 -124.7031 29.5635 -92.7697 148.0461 169.4811 54.0688 -68.7596 -102.5053 15.2947 138.5719 171.4259 -68.273 52.706 28.4264 145.7362 -88.575 -160.8542 -43.5444 82.1444 -4.8643 175.4061 -177.3375 2.9329 -174.9142 6.1155 -2.6003 178.4293 1.16 -179.9108 0.7694 -179.3817 179.3779 -0.9319 -8.465 171.2252 1.7116 -179.561 -169.9804 8.747 -179.688 1.4864 -19.3852 161.7893 65.4176 -53.6816 -173.4362 -94.9993 145.9015 26.1469 177.0731 -3.4221 0.6161 -178.06 20.9497 -160.2593 179.9413 -1.2677 -139.9911 -18.6166 98.8721 100.8992 -137.7263 -20.2375 -25.1509 96.2236 -146.2876 -78.9121 154.2661 39.4318 162.8177 35.996 -78.8383 44.2308 -82.591 162.5747 -163.0907 -44.5578 82.6451 -40.0158 78.517 -154.28 74.4103 -167.0568 -39.8539 174.2457 54.0608 -66.2129 59.4639 -60.7209 179.0054 -68.8635 170.9516 50.6779 -2.4062 177.7269 177.8485 -2.0184 3.6614 -175.818 -176.5026 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 296.1548999999998 AuxInfo=1/0/N:22,16,15,19,14,13,17,20,12,21,18,11,9,7,8,10,6,4,3,2,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,16.2,21.1/rA:38OOOOO1NN2NNN2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s6;s2s12;s3s13;s1s14;s4s15;s6s8;s6s7s9;s7s17;s5s10s19;s8s10s11;s9;s12;s13;s14;s15;s16;s16;s2;s3;s8;s9;s4;s22;s22;s22;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.418212 0.000000 3.592999 3.261891 0.000000 3.633609 5.346124 2.658971 0.000000 6.450401 7.821427 8.079497 7.769748 0.000000 2.367803 3.348425 4.409364 5.012536 4.684753 0.000000 4.639038 4.973890 6.058398 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0.92825 0.87107 0.07506 0.17705 0.15984 1.17425 0.81413 0.75907 0.21027 0.90611 0.79983 0.88287 0.04162 -0.08510 0.16626 1.17440 0.81427 0.77576 0.25532 0.83406 0.83930 0.85441 0.17392 -0.06271 0.18362 1.17424 0.81404 0.75064 0.43826 0.88733 0.86400 0.87630 0.07313 0.04041 0.22654 1.17444 0.81398 0.78928 0.23903 0.87261 0.87167 0.78718 0.10074 0.20246 0.14707 1.17444 0.81438 0.77814 0.23633 0.86365 0.81761 0.83631 0.14519 0.06921 0.18280 1.17426 0.81441 0.73384 0.70571 0.88250 0.88724 0.91242 0.17515 0.16628 0.18720 0.50372 0.20521 0.50674 0.20466 0.51189 0.22421 0.51194 0.22135 0.51361 0.24217 0.51561 0.25670 0.48341 0.14869 0.45792 0.15829 0.48059 0.17470 0.49256 0.17683 0.48376 0.13911 0.50431 0.22206 0.51289 0.26032 0.51288 0.26682 0.50235 0.20531 0.48925 0.18187 -11.2986 -0.2326 1.5756 11.4103 -157.8725 -106.3825 -123.4076 -12.1592 9.9130 10.2609 -28.6516 22.8384 5.8133 -12.1592 9.9130 10.2609 -110.6527 6.6623 5.0746 -12.5426 -54.9359 28.2884 8.6773 39.5303 0.4586 28.6791 -4836.7480 -2924.0417 -597.0256 -399.5581 -14.0306 -202.9177 62.0164 -82.3150 -181.7520 -1284.8291 -830.3054 -567.8810 -73.7806 62.5629 -131.4329 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 0 296.1548999999998 AuxInfo=1/0/N:22,16,15,19,14,13,17,20,12,21,18,11,9,7,8,10,6,4,3,2,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,16.2,21.1/rA:38OOOOO1NN2NNN2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s6;s2s12;s3s13;s1s14;s4s15;s6s8;s6s7s9;s7s17;s5s10s19;s8s10s11;s9;s12;s13;s14;s15;s16;s16;s2;s3;s8;s9;s4;s22;s22;s22;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.594656 0.000000 3.720599 3.174411 0.000000 3.733571 5.115200 2.670178 0.000000 6.493829 7.858604 9.068681 8.263036 0.000000 2.411136 3.348071 4.765061 4.937422 4.694494 0.000000 4.664160 4.913061 6.585497 6.547110 3.121228 2.306085 0.000000 2.786025 5.558863 6.229729 5.514389 4.166963 2.515077 3.632305 0.000000 4.471932 2.954575 5.187788 6.061810 5.541888 2.470730 2.422028 4.897152 0.000000 5.153514 7.480539 8.319896 7.307106 2.356125 4.143053 3.816980 2.417956 5.949471 0.000000 4.732887 7.873922 8.220016 7.026793 4.704610 4.875168 5.546647 2.369221 7.190131 2.349698 0.000000 1.496325 2.448220 3.740741 4.399147 6.115367 1.468691 3.723143 3.147370 3.088308 5.258135 5.431601 0.000000 2.424929 1.462258 2.487433 3.822402 7.101896 2.519288 4.400984 4.508482 3.003435 6.515607 6.785257 1.545631 0.000000 2.375988 2.519528 1.448422 2.952183 8.147010 3.653663 5.724761 5.011963 4.538299 7.226607 7.040227 2.439996 1.549720 0.000000 1.490726 3.713375 2.567277 2.411395 7.466710 3.408538 5.544312 3.984022 5.030419 6.228865 5.757329 2.432572 2.409024 1.550407 0.000000 2.475951 4.567894 3.049225 1.478882 6.983992 3.650036 5.359829 4.037616 5.185272 5.904518 5.651645 3.243971 3.125697 2.607595 1.544762 0.000000 2.872297 4.730091 5.825519 5.439875 3.664784 1.404402 2.301439 1.388406 3.577187 2.752452 3.614336 2.567416 3.801551 4.685582 4.013280 4.013741 0.000000 3.792648 3.572464 5.414375 5.762788 4.368680 1.439087 1.341103 3.615588 1.381465 4.574053 5.852415 2.615806 3.130099 4.540502 4.593742 4.639681 2.250839 0.000000 4.219589 5.488133 6.796359 6.359095 2.433493 2.262634 1.415551 2.456652 3.544990 2.441545 4.155901 3.689234 4.711938 5.791404 5.244133 5.017161 1.396724 2.196503 0.000000 5.288380 6.947094 8.073176 7.293083 1.262140 3.659536 2.622078 2.906650 4.956880 1.443069 3.699888 5.014723 6.110032 7.069316 6.318877 5.941734 2.485483 3.645600 1.474385 0.000000 4.153948 6.913588 7.546722 6.544648 3.565360 3.717055 4.160363 1.408515 5.907325 1.322851 1.391727 4.534476 5.873220 6.379579 5.263384 5.105585 2.360042 4.544607 2.764680 2.430789 0.000000 5.923753 4.145101 6.374790 7.234961 5.747717 3.797088 2.869515 6.056000 1.469933 6.678745 8.234143 4.554476 4.384450 5.899109 6.442610 6.453404 4.677567 2.449686 4.248233 5.472979 6.884692 0.000000 2.097111 2.491648 4.358979 5.344796 6.568715 2.136984 4.193797 3.573556 3.444992 5.667620 5.738224 1.106277 2.196124 3.003229 3.175382 4.234506 3.101666 3.106817 4.184133 5.472153 4.915684 4.850283 0.000000 3.018735 2.114201 2.634771 3.561563 6.738965 2.577281 4.023994 4.672930 2.654642 6.415358 6.949377 2.200184 1.107905 2.183354 2.827787 2.970835 3.802228 2.848983 4.477723 5.858326 5.936206 3.896855 3.060393 0.000000 2.720523 2.624083 2.069101 3.849429 8.834413 4.221263 6.389285 5.471086 5.102706 7.793801 7.424867 2.812794 2.169728 1.106684 2.177564 3.530462 5.251467 5.160731 6.432883 7.714405 6.860894 6.474887 2.976038 3.069887 0.000000 2.091304 4.530843 3.056795 2.729977 8.253021 4.349764 6.529852 4.492015 6.085002 6.782212 5.931808 3.302850 3.372344 2.218777 1.101159 2.185815 4.798171 5.616681 6.099368 7.064341 5.687231 7.514008 3.834003 3.891500 2.434841 0.000000 2.695008 4.270179 3.320209 2.139272 6.193311 3.024307 4.437031 3.802396 4.329867 5.434440 5.629914 2.989335 2.845597 2.888229 2.199405 1.107776 3.448837 3.779036 4.244359 5.237829 4.843906 5.506368 4.081884 2.371425 3.922505 3.105123 0.000000 2.771860 5.500691 4.088735 2.138867 6.780274 4.044974 5.646050 3.723633 5.893582 5.450691 4.931442 3.816986 4.047026 3.547504 2.180885 1.106106 4.029823 5.131644 5.036639 5.720291 4.585652 7.149414 4.750974 3.941716 4.339043 2.463108 1.800971 0.000000 4.277488 0.991686 2.846388 5.125226 8.662028 4.208809 5.679211 6.412230 3.571986 8.341597 8.715640 3.302739 2.008326 2.656813 4.079327 4.860993 5.593191 4.350737 6.321803 7.782863 7.773423 4.587205 3.427286 2.426924 2.743246 4.836273 4.616315 5.881335 0.000000 3.873354 3.957134 1.004604 1.780941 8.937512 4.951438 6.672368 6.183230 5.540411 8.166795 8.041716 4.109964 3.011119 2.004439 2.537297 2.524168 5.854188 5.623657 6.787657 7.965924 7.413546 6.696053 4.892450 2.893175 2.814266 2.991899 2.877922 3.527558 3.706560 0.000000 2.112720 5.349295 5.709415 5.007688 5.179759 2.779152 4.390184 1.023329 5.249881 3.349392 2.630998 2.908310 4.236668 4.451619 3.291578 3.559231 2.092461 4.103408 3.363431 3.921393 2.162491 6.541282 3.310727 4.559741 4.816771 3.629182 3.597605 3.208443 6.157027 5.673274 0.000000 4.254765 2.030953 4.645655 5.936777 6.416735 2.700124 3.310817 5.200372 1.026567 6.574277 7.551496 2.798929 2.462636 3.991558 4.736526 5.149768 4.004185 2.088791 4.264702 5.721475 6.354680 2.163070 2.983243 2.391792 4.406125 5.739883 4.448724 5.957783 2.661633 5.160071 5.376358 0.000000 4.499971 5.927204 3.524954 0.987388 8.322089 5.484129 6.846297 5.910769 6.553965 7.456883 7.253363 5.153382 4.620978 3.900567 3.294692 2.054587 5.847494 6.207508 6.630156 7.437964 6.792252 7.621820 6.156652 4.190554 4.829728 3.591456 2.487284 2.395474 5.924086 2.564984 5.494941 6.549124 0.000000 6.425191 4.782313 7.275470 8.137636 5.576423 4.180973 2.954771 6.249484 2.147644 6.652502 8.317251 5.030577 5.114020 6.660372 7.137356 7.238492 4.890597 2.821873 4.312438 5.410508 6.961525 1.107461 5.145852 4.778367 7.140407 8.177454 6.313324 7.855688 5.325430 7.639940 6.821579 2.776010 8.548026 0.000000 6.263220 4.884687 6.684677 7.193716 5.323196 4.088103 2.754807 6.146597 2.117255 6.494725 8.211887 5.032454 4.863633 6.305550 6.698544 6.451312 4.768206 2.706470 4.131536 5.204846 6.839883 1.102875 5.507895 4.172019 7.019882 7.793175 5.414601 7.081694 5.278822 6.850817 6.711571 2.986115 7.441897 1.778758 0.000000 6.472201 4.098153 6.347341 7.512569 6.840402 4.571568 3.944943 6.959915 2.103596 7.738844 9.203163 5.070674 4.600574 6.056909 6.830702 6.905416 5.605052 3.354691 5.299298 6.558504 7.876751 1.102968 5.317374 4.119419 6.578021 7.890027 6.004514 7.713338 4.328237 6.744336 7.349768 2.369863 7.924611 1.803826 1.799686 0.000000 4.484464 7.786798 8.042065 6.954910 5.607777 5.065072 6.090985 2.604179 7.477079 3.262308 1.017381 5.352539 6.722723 6.815506 5.506435 5.610704 3.969192 6.202438 4.762072 4.530586 2.117812 8.630460 5.553358 7.030212 7.072759 5.517896 5.763411 4.886665 8.617504 7.911691 2.491347 7.708021 7.271199 8.736225 8.711097 9.545141 0.000000 5.739745 8.823582 9.184590 7.876789 4.732124 5.729690 6.112095 3.274162 7.949896 2.493505 1.017837 6.392601 7.741828 8.031301 6.736977 6.533185 4.398789 6.584514 4.697821 3.935764 2.043681 8.896275 6.695121 7.850273 8.438031 6.905486 6.470859 5.761047 9.672736 8.968728 3.637430 8.383676 8.024456 8.919665 8.805112 9.905304 1.755064 0.000000 0.3868082 0.2110523 0.1568841 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11910 LenP2D= 37996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.39D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1131.50982039121 -1130.47331302394 1.036507367268 -1131.43938270376 -0.966069679815 -1131.90706021616 -0.467677512408 -1131.94535851505 -0.038298298889 -1131.96278746492 -0.017428949871 -1131.96697462637 -0.004187161442 -1131.96746120404 -0.000486577671 -1131.96749991479 -0.000038710749 -1131.96750728045 -0.000007365667 -1131.96744069974 0.000066580718 -1131.96744162096 -0.000000921224 -1131.96744148640 0.000000134560 -1131.96744274420 -0.000001257796 -1131.96744279122 -0.000000047025 -1131.96744279359 -0.000000002372 -1131.96744279400 -0.000000000411 -1131.96744279404 -0.000000000042 -1131.96744279405 -0.000000000005 -1131.96744279 19 1.127471642809e+03 -6.584304532907e+03 2.356993837496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. -4.44520947e+00 -9.15157072e-02 6.19894119e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004405295 0.005512732 0.015413138 -0.004350251 -0.029274303 0.003487655 -0.009798726 0.005805838 -0.029957625 -0.018620367 0.006000153 -0.013521632 0.077579528 -0.007111659 -0.038047724 0.019244220 -0.001857927 -0.003864090 -0.005156294 -0.014642150 0.000792833 0.016833610 0.002900276 -0.005567019 0.006049183 0.011195438 -0.019488737 -0.004442189 0.009335872 0.001565254 0.009867711 -0.005365965 -0.000454201 0.011412268 -0.005294831 0.003917027 0.000848186 0.004774751 0.011253051 0.001114061 0.000859871 0.002337523 -0.005785086 0.007381569 0.008147038 0.000852785 0.000083078 0.001747384 -0.000755435 0.000691456 0.002121390 -0.008015737 0.009212172 0.010163280 -0.003745556 0.001466466 0.002367146 -0.074830253 0.003185957 0.035470650 -0.013968951 -0.003797071 0.001674571 0.007991963 -0.003150579 0.010937996 0.000804470 -0.001290161 -0.013848647 -0.001948923 0.009243451 0.005689802 0.007563698 0.000464317 0.007925102 0.000383463 0.001422792 -0.010404775 0.003545218 -0.002829672 0.003373614 0.002801980 -0.002817143 0.003121550 -0.000861318 -0.001946349 -0.001354599 0.003355203 -0.002648700 0.003822710 -0.000734663 0.000164692 -0.000698045 -0.002997299 -0.000708379 0.007399570 -0.002260865 0.004550806 -0.003256455 -0.005946151 0.000955946 -0.000592171 -0.001678903 0.002028760 -0.003953764 -0.001194192 -0.001006224 -0.000526930 -0.009252586 -0.000744929 0.007960013 0.001690904 -0.002750352 -0.005151885 0.077579528 0.013589047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1131.99482828719 -1131.99488820363 -0.000059916447 -1131.99488687081 0.000001332824 -1131.99510998205 -0.000223111240 -1131.99510901608 0.000000965968 -1131.99511034002 -0.000001323936 -1131.99511189749 -0.000001557478 -1131.99511201419 -0.000000116695 -1131.99511201701 -0.000000002825 -1131.99511201733 -0.000000000311 -1131.99511201742 -0.000000000097 -1131.99511201742 0.000000000000 -1131.99511202 12 1.127070562692e+03 -6.544072226873e+03 2.337111487234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. (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 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 -18.826524 -18.824603 -18.811349 -18.777975 -18.694228 -14.071849 -14.058126 -14.021747 -14.018801 -13.975828 -13.966080 -10.036259 -10.016351 -10.004626 -9.997459 -9.996398 -9.996034 -9.992052 -9.982558 -9.967837 -9.921146 -9.916385 -1.009429 -0.987419 -0.978752 -0.956427 -0.948732 -0.924308 -0.896731 -0.855551 -0.833229 -0.821609 -0.791613 -0.748127 -0.731659 -0.687142 -0.664240 -0.633963 -0.599230 -0.598168 -0.581902 -0.572270 -0.555085 -0.537748 -0.533451 -0.513087 -0.508954 -0.507940 -0.474209 -0.461103 -0.458271 -0.453249 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15.958961 15.957139 15.956906 15.957780 15.953969 15.957444 15.958436 15.952579 2.231337 2.531695 2.550651 1.952219 2.535359 1.910311 2.528569 1.950814 2.016049 1.969446 2.085791 1.894452 1.817199 1.851755 1.740906 1.595968 1.680380 1.725223 1.762499 1.707550 1.565498 1.375491 1.480569 1.572389 1.616168 1.682532 1.525837 1.584425 1.738249 1.446316 1.700297 1.693704 1.403478 1.757394 1.469982 1.537884 1.625438 1.475916 1.313896 1.560957 1.961855 1.379509 1.482060 1.811971 2.151988 1.682085 2.233144 2.234291 1.465790 2.205662 2.298367 2.266613 2.062880 1.992011 1.655341 1.958262 1.986622 1.943532 2.389457 1.815124 1.979808 2.120215 1.893619 1.850681 2.002694 1.736830 1.624178 1.740921 1.762123 1.715392 1.702650 1.727127 1.690085 1.638634 1.700292 1.486769 1.518471 1.657373 2.203458 1.944519 1.766801 2.053986 1.884114 1.835387 1.731343 1.962052 1.953410 1.624220 2.133509 1.306813 2.080316 1.772621 1.610271 1.917932 2.170471 1.928297 2.010389 1.740300 1.376549 1.535957 1.680438 1.546991 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57.398074 57.402439 57.390014 57.390938 57.398082 57.374346 57.397247 80.072347 80.073826 80.072347 80.071232 80.071804 80.068504 105.850987 105.847694 105.844740 105.844676 105.842787 1.127070562692D+03 PT11086.200S Sun Mar 4 03:26:16 2018 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 O O O O O N N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.302487 -0.449097 -0.462366 -0.478956 -0.169240 -0.272844 -0.043299 -0.427508 -0.354817 -0.044852 -0.609783 -0.118694 -0.133960 -0.205842 -0.070326 -0.372127 0.330699 0.157646 -0.144893 0.001530 0.081938 -0.639009 0.291070 0.288604 0.263908 0.266717 0.244216 0.227692 0.367902 0.383787 0.344715 0.330605 0.377128 0.273623 0.226795 0.220304 0.292333 0.328887 0.00000 -14.07185 -14.05813 -14.02175 -14.01880 -13.97583 -13.96608 -10.03626 -10.01635 -10.00463 -9.99746 -9.99640 -9.99603 -9.99205 -9.98256 -9.96784 -9.92115 -9.91639 -1.00943 -0.98742 -0.97875 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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 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 -18.82652 -18.82460 -18.81135 -18.77797 -18.69423 -14.07185 -14.05813 -14.02175 -14.01880 -13.97583 -13.96608 -10.03626 -10.01635 -10.00463 -9.99746 -9.99640 -9.99603 -9.99205 -9.98256 -9.96784 -9.92115 -9.91639 -1.00943 -0.98742 -0.97875 -0.95643 -0.94873 -0.92431 -0.89673 -0.85555 -0.83323 -0.82161 -0.79161 -0.74813 -0.73166 -0.68714 -0.66424 -0.63396 -0.59923 -0.59817 -0.58190 -0.57227 -0.55508 -0.53775 -0.53345 -0.51309 -0.50895 -0.50794 -0.47421 -0.46110 -0.45827 -0.45325 -0.45069 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0.13432 -0.06335 -0.39707 0.11367 -0.10106 -0.00817 -0.07744 -0.18182 0.06528 0.01865 0.06849 0.03209 -0.03912 0.39268 -0.35481 0.26515 -0.33521 0.15386 -0.37304 0.02056 0.16886 -0.01606 -0.07917 0.09023 -0.07754 -0.08867 -0.03292 0.00679 0.02676 -0.00043 -0.03776 0.00240 -0.00636 -0.00611 0.00487 -0.00064 0.01796 -0.02184 -0.00561 0.00403 -0.00839 -0.00701 -0.00786 0.00053 0.00518 -0.00382 -0.00155 -0.01610 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85934 0.94390 0.92526 1.09116 1.08757 1.22126 0.31670 0.33295 0.39599 1.13232 0.85949 0.94053 0.92761 1.20560 0.99964 1.24185 0.42624 0.27628 0.46125 1.13230 0.85951 0.94010 0.91449 1.22422 1.18786 1.04111 0.45920 0.42777 0.26544 1.13228 0.85962 0.93450 0.91483 1.13686 1.26439 1.05284 0.41866 0.49303 0.29275 1.13253 0.85916 0.97585 0.85887 1.04680 1.28406 1.03887 0.24860 0.43411 0.34885 1.15916 0.83099 0.81924 0.72923 0.98191 0.97991 1.13428 0.13811 0.16370 0.35250 1.15977 0.83029 0.88282 0.77596 1.01785 0.93590 0.96615 0.15449 0.02892 0.30044 1.15905 0.83120 0.82179 0.72350 1.01272 0.98791 1.14627 0.18986 0.14649 0.41385 1.15905 0.83128 0.81189 0.72934 1.04339 0.94735 1.14241 0.21892 0.12903 0.37289 1.15967 0.83045 0.87782 0.71381 0.98902 1.04314 0.92239 0.07382 0.24193 0.20644 1.15907 0.83136 0.81974 0.73363 1.04845 0.99135 1.11124 0.27667 0.25708 0.39603 1.17448 0.81401 0.74871 0.57558 0.78346 0.77042 0.96548 0.03938 0.05921 0.18263 1.17440 0.81400 0.74130 0.56201 0.90421 0.73417 0.92578 0.05966 0.02490 0.18723 1.17441 0.81398 0.73648 0.60062 0.84959 0.86094 0.84858 0.10451 0.10532 0.12594 1.17447 0.81398 0.74699 0.57323 0.79014 0.92522 0.82341 0.08022 0.08132 0.08053 1.17443 0.81420 0.74759 0.62418 0.80417 0.96716 0.80971 0.09614 0.22396 0.08702 1.17421 0.81413 0.75910 0.19246 0.90618 0.81150 0.88815 0.01145 -0.07180 0.15143 1.17435 0.81429 0.77627 0.20745 0.84995 0.84930 0.85235 0.12882 -0.01828 0.18922 1.17425 0.81402 0.75096 0.43320 0.89709 0.86331 0.86378 0.05030 0.06096 0.22152 1.17451 0.81404 0.78640 0.27549 0.86650 0.85080 0.77965 0.10398 0.20179 0.15089 1.17441 0.81439 0.77975 0.18068 0.87145 0.82606 0.83636 0.16868 0.08116 0.13870 1.17426 0.81442 0.73522 0.69534 0.88005 0.87846 0.92395 0.14464 0.16079 0.20737 0.51152 0.19953 0.51066 0.21582 0.51331 0.21809 0.51586 0.21334 0.51349 0.24560 0.51413 0.25388 0.47706 0.14463 0.45735 0.15381 0.47884 0.17316 0.48093 0.16460 0.47852 0.13670 0.50958 0.24903 0.50870 0.23287 0.51272 0.28426 0.49488 0.20461 0.48499 0.16825 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 O O O O O N N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.306552 -0.470817 -0.451998 -0.499767 -0.227704 -0.289021 -0.052579 -0.432632 -0.385542 -0.058493 -0.624626 -0.113348 -0.127670 -0.220376 -0.089515 -0.348555 0.363194 0.176278 -0.129390 -0.004042 0.128369 -0.614503 0.288948 0.273525 0.268591 0.270799 0.240906 0.231993 0.378307 0.388844 0.347998 0.354469 0.384783 0.241386 0.258432 0.203028 0.300515 0.346764 0.00000 -4.79476608e+00 1.67381296e-01 4.80551231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.1871 0.4254 1.2214 12.2555 -175.3250 -106.8934 -114.5906 -18.8244 10.6317 7.5756 -43.0554 25.3762 17.6791 -18.8244 10.6317 7.5756 -109.2751 1.7368 -31.7823 -12.4743 -32.4025 16.2069 -14.5819 41.9783 19.5846 30.1961 -5939.5564 -2617.8564 -731.7763 -846.9757 -167.3725 -417.2631 -48.1068 -105.0262 -318.5164 -1362.9679 -860.3053 -522.2049 -153.4433 -6.2653 -206.6673 0 -1131.995112 5.351E-9 6.772E-5 -32.0106018,18.8666173,13.1439845,-13.9954973,7.9044271,5.6322724 C01[X(C11H16N6O5)] -4.7947661 0.1673813 0.4805512 @ -0.000042661 0.000058960 0.000138341 0.000024630 -0.000042281 0.000020126 0.000003045 0.000070011 -0.000104005 -0.000053573 -0.000006558 0.000044507 -0.000081301 -0.000006736 0.000061283 0.000005083 0.000084403 0.000043723 -0.000009004 -0.000011928 0.000102191 0.000002572 0.000058147 0.000027814 -0.000172275 -0.000046631 -0.000142126 0.000083370 -0.000043923 -0.000035287 0.000021705 -0.000059035 -0.000039428 0.000089679 -0.000222496 0.000014661 -0.000182140 0.000153306 -0.000065545 0.000159564 -0.000180513 0.000089265 0.000087864 0.000176398 -0.000149402 -0.000042561 -0.000058598 0.000066603 -0.000054881 -0.000112691 -0.000015617 0.000157629 0.000106869 -0.000018130 -0.000022685 0.000007765 -0.000069193 0.000072089 0.000034337 -0.000069569 -0.000057510 0.000060159 0.000090653 0.000022469 0.000026679 0.000075473 -0.000006016 0.000037879 0.000015378 0.000021570 -0.000030416 0.000001661 -0.000035001 0.000051407 0.000002011 -0.000014260 -0.000003826 -0.000020373 -0.000008938 0.000017520 -0.000024575 0.000028711 0.000000905 0.000013774 -0.000008348 -0.000012837 -0.000006965 -0.000021861 -0.000033509 0.000023934 -0.000027895 -0.000016628 -0.000015040 0.000005304 -0.000021911 0.000033990 0.000011185 -0.000009106 -0.000057644 0.000048826 0.000015278 -0.000005825 0.000014111 -0.000034135 -0.000005299 -0.000019639 0.000009059 -0.000014302 0.000031952 0.000001848 -0.000020829 -0.000030811 -0.000017169 0.000013768 296.1548999999998 AuxInfo=1/0/N:22,16,15,19,14,13,17,20,12,21,18,11,9,7,8,10,6,4,3,2,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,16.2,21.1/rA:38OOOOO1NN2NNN2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s6;s2s12;s3s13;s1s14;s4s15;s6s8;s6s7s9;s7s17;s5s10s19;s8s10s11;s9;s12;s13;s14;s15;s16;s16;s2;s3;s8;s9;s4;s22;s22;s22;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000266347 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H16N6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1548999999998 0 1 AuxInfo=1/0/N:22,16,15,19,14,13,17,20,12,21,18,11,9,7,8,10,6,4,3,2,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,16.2,21.1/rA:38OOOOO1NN2NNN2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s6;s2s12;s3s13;s1s14;s4s15;s6s8;s6s7s9;s7s17;s5s10s19;s8s10s11;s9;s12;s13;s14;s15;s16;s16;s2;s3;s8;s9;s4;s22;s22;s22;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3944.inp" -scrdir="/scratch/" chk=000266347-Freq.chk nprocshared=4 mem=3GB #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 000266347 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 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000233 0.000076 0.108613 0.024988 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.017618e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1947.8949965166 252 592 252 82 82 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 38 38 38 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 0 296.1548999999998 AuxInfo=1/0/N:22,16,15,19,14,13,17,20,12,21,18,11,9,7,8,10,6,4,3,2,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,16.2,21.1/rA:38OOOOO1NN2NNN2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s6;s2s12;s3s13;s1s14;s4s15;s6s8;s6s7s9;s7s17;s5s10s19;s8s10s11;s9;s12;s13;s14;s15;s16;s16;s2;s3;s8;s9;s4;s22;s22;s22;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.594656 0.000000 3.720599 3.174411 0.000000 3.733572 5.115200 2.670177 0.000000 6.493830 7.858604 9.068682 8.263037 0.000000 2.411136 3.348070 4.765061 4.937422 4.694495 0.000000 4.664160 4.913061 6.585498 6.547111 3.121228 2.306085 0.000000 2.786025 5.558863 6.229729 5.514389 4.166963 2.515077 3.632305 0.000000 4.471931 2.954575 5.187789 6.061810 5.541888 2.470730 2.422028 4.897151 0.000000 5.153514 7.480538 8.319896 7.307106 2.356125 4.143053 3.816980 2.417955 5.949471 0.000000 4.732887 7.873921 8.220016 7.026794 4.704610 4.875168 5.546647 2.369221 7.190131 2.349698 0.000000 1.496325 2.448220 3.740741 4.399147 6.115367 1.468691 3.723143 3.147370 3.088307 5.258135 5.431601 0.000000 2.424930 1.462257 2.487433 3.822402 7.101896 2.519288 4.400984 4.508482 3.003435 6.515606 6.785257 1.545631 0.000000 2.375988 2.519528 1.448422 2.952183 8.147011 3.653663 5.724762 5.011964 4.538299 7.226607 7.040227 2.439996 1.549721 0.000000 1.490727 3.713376 2.567277 2.411395 7.466711 3.408538 5.544313 3.984023 5.030419 6.228864 5.757328 2.432573 2.409025 1.550408 0.000000 2.475952 4.567894 3.049225 1.478883 6.983992 3.650036 5.359830 4.037616 5.185272 5.904518 5.651645 3.243971 3.125697 2.607596 1.544762 0.000000 2.872297 4.730091 5.825520 5.439876 3.664784 1.404402 2.301439 1.388407 3.577186 2.752451 3.614336 2.567416 3.801551 4.685582 4.013280 4.013741 0.000000 3.792648 3.572464 5.414375 5.762788 4.368680 1.439087 1.341103 3.615588 1.381464 4.574053 5.852415 2.615806 3.130099 4.540502 4.593743 4.639680 2.250839 0.000000 4.219589 5.488133 6.796359 6.359096 2.433494 2.262634 1.415552 2.456652 3.544990 2.441544 4.155901 3.689234 4.711938 5.791405 5.244134 5.017161 1.396724 2.196504 0.000000 5.288381 6.947094 8.073177 7.293084 1.262140 3.659536 2.622078 2.906650 4.956881 1.443069 3.699887 5.014724 6.110033 7.069317 6.318878 5.941734 2.485483 3.645601 1.474385 0.000000 4.153948 6.913588 7.546721 6.544648 3.565360 3.717055 4.160363 1.408515 5.907325 1.322851 1.391727 4.534476 5.873220 6.379579 5.263383 5.105584 2.360042 4.544607 2.764680 2.430790 0.000000 5.923753 4.145100 6.374791 7.234962 5.747718 3.797088 2.869515 6.056001 1.469933 6.678745 8.234144 4.554476 4.384450 5.899110 6.442611 6.453405 4.677568 2.449686 4.248234 5.472980 6.884693 0.000000 2.097112 2.491648 4.358979 5.344797 6.568716 2.136984 4.193797 3.573556 3.444991 5.667619 5.738224 1.106277 2.196125 3.003230 3.175383 4.234506 3.101666 3.106817 4.184133 5.472153 4.915684 4.850284 0.000000 3.018735 2.114201 2.634772 3.561563 6.738965 2.577280 4.023994 4.672929 2.654642 6.415357 6.949376 2.200183 1.107905 2.183354 2.827788 2.970835 3.802228 2.848983 4.477723 5.858326 5.936206 3.896855 3.060393 0.000000 2.720523 2.624083 2.069101 3.849429 8.834413 4.221262 6.389285 5.471085 5.102706 7.793800 7.424867 2.812793 2.169728 1.106683 2.177564 3.530462 5.251467 5.160731 6.432883 7.714405 6.860894 6.474887 2.976038 3.069887 0.000000 2.091305 4.530843 3.056795 2.729978 8.253021 4.349764 6.529853 4.492015 6.085003 6.782212 5.931808 3.302850 3.372345 2.218778 1.101158 2.185815 4.798172 5.616681 6.099369 7.064342 5.687231 7.514009 3.834004 3.891500 2.434841 0.000000 2.695008 4.270180 3.320209 2.139272 6.193312 3.024308 4.437032 3.802396 4.329867 5.434440 5.629914 2.989335 2.845597 2.888230 2.199406 1.107776 3.448838 3.779037 4.244360 5.237830 4.843906 5.506369 4.081885 2.371425 3.922505 3.105123 0.000000 2.771860 5.500691 4.088735 2.138869 6.780274 4.044973 5.646050 3.723632 5.893581 5.450690 4.931441 3.816985 4.047027 3.547505 2.180884 1.106106 4.029823 5.131644 5.036639 5.720291 4.585651 7.149414 4.750974 3.941716 4.339043 2.463108 1.800970 0.000000 4.277488 0.991686 2.846389 5.125227 8.662029 4.208809 5.679212 6.412230 3.571986 8.341597 8.715640 3.302739 2.008326 2.656813 4.079327 4.860994 5.593191 4.350737 6.321803 7.782863 7.773423 4.587205 3.427286 2.426925 2.743247 4.836274 4.616316 5.881336 0.000000 3.873355 3.957134 1.004604 1.780941 8.937512 4.951438 6.672368 6.183230 5.540411 8.166794 8.041716 4.109964 3.011119 2.004439 2.537297 2.524168 5.854188 5.623657 6.787657 7.965924 7.413546 6.696053 4.892451 2.893175 2.814267 2.991900 2.877922 3.527558 3.706560 0.000000 2.112720 5.349294 5.709415 5.007689 5.179760 2.779152 4.390184 1.023329 5.249881 3.349391 2.630998 2.908310 4.236668 4.451619 3.291578 3.559232 2.092461 4.103408 3.363431 3.921393 2.162490 6.541283 3.310727 4.559740 4.816770 3.629182 3.597606 3.208443 6.157027 5.673274 0.000000 4.254766 2.030952 4.645656 5.936778 6.416735 2.700124 3.310817 5.200372 1.026567 6.574277 7.551496 2.798930 2.462636 3.991558 4.736527 5.149768 4.004185 2.088791 4.264702 5.721476 6.354680 2.163070 2.983243 2.391793 4.406125 5.739884 4.448725 5.957783 2.661634 5.160071 5.376358 0.000000 4.499972 5.927205 3.524955 0.987389 8.322089 5.484129 6.846298 5.910769 6.553965 7.456882 7.253363 5.153381 4.620978 3.900567 3.294692 2.054587 5.847494 6.207508 6.630156 7.437964 6.792252 7.621820 6.156652 4.190554 4.829728 3.591456 2.487283 2.395474 5.924087 2.564984 5.494941 6.549125 0.000000 6.425191 4.782313 7.275471 8.137637 5.576423 4.180974 2.954770 6.249484 2.147644 6.652502 8.317251 5.030577 5.114020 6.660372 7.137357 7.238492 4.890597 2.821873 4.312438 5.410509 6.961525 1.107462 5.145852 4.778367 7.140407 8.177455 6.313325 7.855688 5.325430 7.639941 6.821579 2.776010 8.548027 0.000000 6.263219 4.884686 6.684677 7.193716 5.323196 4.088102 2.754807 6.146597 2.117255 6.494725 8.211886 5.032453 4.863632 6.305550 6.698544 6.451312 4.768206 2.706470 4.131536 5.204846 6.839883 1.102875 5.507895 4.172019 7.019881 7.793175 5.414601 7.081693 5.278821 6.850816 6.711570 2.986114 7.441897 1.778759 0.000000 6.472201 4.098152 6.347341 7.512569 6.840402 4.571568 3.944944 6.959915 2.103597 7.738844 9.203163 5.070674 4.600574 6.056909 6.830703 6.905416 5.605051 3.354691 5.299298 6.558505 7.876751 1.102968 5.317374 4.119420 6.578020 7.890028 6.004515 7.713338 4.328237 6.744336 7.349768 2.369863 7.924612 1.803827 1.799686 0.000000 4.484464 7.786799 8.042066 6.954912 5.607777 5.065073 6.090985 2.604180 7.477080 3.262307 1.017381 5.352540 6.722724 6.815507 5.506435 5.610704 3.969193 6.202438 4.762073 4.530586 2.117812 8.630461 5.553359 7.030212 7.072759 5.517897 5.763411 4.886665 8.617505 7.911691 2.491348 7.708021 7.271199 8.736225 8.711097 9.545141 0.000000 5.739745 8.823582 9.184589 7.876790 4.732125 5.729689 6.112095 3.274161 7.949895 2.493505 1.017837 6.392601 7.741828 8.031301 6.736977 6.533185 4.398789 6.584514 4.697821 3.935764 2.043681 8.896275 6.695120 7.850272 8.438030 6.905486 6.470859 5.761046 9.672736 8.968728 3.637429 8.383676 8.024455 8.919665 8.805112 9.905304 1.755063 0.000000 C11H16N6O5 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 0 296.1548999999998 AuxInfo=1/0/N:22,16,15,19,14,13,17,20,12,21,18,11,9,7,8,10,6,4,3,2,5,1/CRV:4.3,7.3,8.3,10.3,11.3,14.2,16.2,21.1/rA:38OOOOO1NN2NNN2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s6;s2s12;s3s13;s1s14;s4s15;s6s8;s6s7s9;s7s17;s5s10s19;s8s10s11;s9;s12;s13;s14;s15;s16;s16;s2;s3;s8;s9;s4;s22;s22;s22;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3868082 0.2110523 0.1568841 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= 13530 NPrTT= 69888 LenC2= 11910 LenP2D= 37996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.39D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1131.53719843148 -1130.40990763868 1.127290792799 -1131.47805044440 -1.068142805719 -1131.93028318727 -0.452232742867 -1131.96724685675 -0.036963669488 -1131.99056671872 -0.023319861961 -1131.99444618587 -0.003879467152 -1131.99501912375 -0.000572937879 -1131.99508849069 -0.000069366942 -1131.99510452290 -0.000016032209 -1131.99505970771 0.000044815187 -1131.99506084100 -0.000001133284 -1131.99506052784 0.000000313158 -1131.99506176668 -0.000001238842 -1131.99506193131 -0.000000164630 -1131.99506193605 -0.000000004740 -1131.99506193681 -0.000000000757 -1131.99506193683 -0.000000000027 -1131.99506193693 -0.000000000092 -1131.99506194 19 1.127070703364e+03 -6.544072402551e+03 2.337111640733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 3.95D+02 1.26D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.99D+02 2.50D+00. 114 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 9.96D-01 8.51D-02. 114 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 9.05D-04 1.77D-03. 91 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.54D-07 2.70D-05. 14 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 1.44D-11 2.54D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.85D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 563 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.518 -14.978 204.627 15.683 14.112 121.666 393.083 3.320 369.520 63.710 56.834 223.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5356.500S Sun Mar 4 03:48:47 2018 -18.82650 -18.82461 -18.81135 -18.77799 -18.69423 -14.07184 -14.05811 -14.02175 -14.01880 -13.97583 -13.96608 -10.03625 -10.01635 -10.00463 -9.99747 -9.99639 -9.99602 -9.99205 -9.98254 -9.96784 -9.92115 -9.91638 -1.00942 -0.98743 -0.97875 -0.95642 -0.94874 -0.92430 -0.89673 -0.85555 -0.83323 -0.82161 -0.79161 -0.74813 -0.73166 -0.68714 -0.66424 -0.63396 -0.59923 -0.59816 -0.58190 -0.57227 -0.55508 -0.53775 -0.53345 -0.51309 -0.50895 -0.50794 -0.47421 -0.46110 -0.45827 -0.45324 -0.45069 -0.44367 -0.43736 -0.41838 -0.41575 -0.41063 -0.40141 -0.39793 -0.38669 -0.38084 -0.36690 -0.35453 -0.34969 -0.34460 -0.33141 -0.31556 -0.31296 -0.30301 -0.28971 -0.28273 -0.27432 -0.27175 -0.24582 -0.23748 -0.22951 -0.21277 -0.20180 -0.19634 -0.16189 -0.15654 -0.04984 -0.02812 -0.01785 -0.00248 0.01676 0.02589 0.04183 0.04788 0.05139 0.05386 0.06524 0.07138 0.08226 0.09093 0.09150 0.09561 0.10563 0.11146 0.11764 0.12282 0.12620 0.13491 0.14293 0.14929 0.16100 0.16422 0.17181 0.17532 0.17998 0.18122 0.18532 0.18965 0.19952 0.20826 0.21491 0.22383 0.22595 0.23411 0.23919 0.24477 0.25220 0.26648 0.27277 0.28150 0.28878 0.29107 0.29912 0.31193 0.32351 0.32648 0.33482 0.33704 0.34928 0.35031 0.35419 0.36259 0.36422 0.37265 0.38379 0.38743 0.39469 0.39850 0.40919 0.41428 0.42368 0.43525 0.44553 0.45162 0.46087 0.47118 0.47716 0.49227 0.49329 0.51040 0.52377 0.53976 0.54834 0.55506 0.56269 0.57520 0.58077 0.59653 0.61782 0.62486 0.63983 0.64580 0.66263 0.67555 0.69104 0.70058 0.71235 0.71950 0.73838 0.75715 0.77091 0.79206 0.79642 0.80417 0.81822 0.82163 0.82916 0.83401 0.84540 0.86213 0.87749 0.88273 0.89822 0.91232 0.91300 0.91865 0.92514 0.93703 0.94613 0.95939 0.97363 0.97705 0.99037 1.01770 1.04284 1.04671 1.06164 1.06804 1.07494 1.08468 1.09329 1.09736 1.11250 1.13106 1.15114 1.17305 1.17438 1.20746 1.22042 1.25334 1.28380 1.31071 1.32629 1.39255 1.43963 1.45371 1.47697 1.53526 1.55889 1.61185 1.69581 1.72352 1.75752 1.76719 22.34492 22.39799 22.43096 22.47601 22.48886 22.54635 22.55531 22.56116 22.58332 22.61012 22.71840 31.44281 31.49335 31.49733 31.53713 31.55273 31.59793 41.41877 41.47835 41.49659 41.52735 41.61236 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 O O O O O N N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.306583 -0.470791 -0.452014 -0.499703 -0.227728 -0.289408 -0.052788 -0.432871 -0.385717 -0.058457 -0.624684 -0.113228 -0.127817 -0.220047 -0.089849 -0.348810 0.363774 0.176707 -0.129098 -0.004156 0.128231 -0.614423 0.288997 0.273484 0.268501 0.270927 0.240985 0.232074 0.378302 0.388864 0.347984 0.354476 0.384786 0.241360 0.258405 0.203017 0.300521 0.346777 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 O O O O O N N N N N N C C C C C C C C C C C -0.306583 -0.092489 -0.063150 -0.114917 -0.227728 -0.289408 -0.052788 -0.084887 -0.031241 -0.058457 0.022615 0.175769 0.145667 0.048454 0.181078 0.124249 0.363774 0.176707 -0.129098 -0.004156 0.128231 0.088360 0.00000 -4.10672629e+00 -2.41142140e+00 -7.53834436e-01 2.17518123e+02 -1.49775327e+01 2.04627315e+02 1.56831263e+01 1.41122641e+01 1.21666008e+02 -12.4883 -5.0997 -0.0007 -0.0002 0.0003 4.0107 16.9565 27.7145 49.8934 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5451 27.5617 49.8754 64.4602 87.1011 103.4340 109.2458 135.3373 148.8858 153.1926 168.1844 203.5555 205.1279 221.1567 263.8303 266.5848 269.4478 285.1996 300.5612 310.4563 325.6683 338.7695 344.3864 365.8092 401.7993 413.6201 431.0163 446.4540 497.3472 526.4019 537.3808 546.7745 580.4114 602.4454 605.4439 613.5973 622.2499 634.9356 661.5731 683.1889 687.5167 702.8787 709.1679 759.8245 829.5941 835.4579 844.7825 877.1741 947.9923 958.3743 964.4957 967.0987 980.7116 1017.5364 1043.8462 1059.9854 1068.4527 1086.6602 1106.3967 1125.1119 1125.2627 1139.9017 1160.2539 1178.5304 1207.0511 1218.6263 1233.9210 1243.5664 1253.8298 1256.3488 1278.1755 1283.6993 1298.0100 1320.7671 1337.0325 1346.2223 1354.7566 1395.9812 1401.9884 1404.0490 1435.1617 1441.2302 1454.3226 1485.9304 1491.1858 1514.1852 1529.1934 1550.1025 1592.1135 1600.8202 1625.2607 1635.6987 2975.4807 2984.7060 3003.3121 3014.9832 3025.9768 3047.8267 3062.9493 3087.5149 3107.2170 3308.9431 3443.0979 3508.4393 3540.5914 3557.8275 3608.0333 3692.5439 6.3652 5.8664 6.2642 4.6839 6.1771 2.5679 1.3728 4.6468 4.2174 3.6434 4.5388 7.2199 6.1302 6.2674 3.2548 1.2832 5.4719 2.9098 2.7589 2.5480 4.2459 3.2295 6.6017 5.5971 3.7685 1.7826 2.0145 4.6998 6.5423 1.1915 3.5623 6.9563 1.6308 2.5720 1.2965 1.3130 8.7170 3.1972 7.0206 4.3435 5.9017 5.8970 4.9593 11.3130 7.9127 3.0697 4.0017 5.0661 3.8916 3.9252 4.3567 6.1683 2.2764 2.9020 3.8635 4.2726 3.2144 3.5307 2.9036 2.1340 1.4500 2.1782 2.3823 1.2068 1.3016 1.2233 2.8978 1.5129 2.1480 2.0433 1.4178 1.2499 1.5591 2.0236 2.4248 1.3237 1.3926 1.3879 3.9144 1.4567 1.1986 1.2423 1.0538 1.0850 1.0882 3.2362 3.6198 1.6335 2.6255 2.8419 10.2764 3.0868 1.0388 1.0576 1.0841 1.0860 1.0865 1.1065 1.0948 1.0909 1.1023 1.0672 1.0812 1.0784 1.0453 1.0659 1.0672 1.1040 0.0009 0.0026 0.0092 0.0115 0.0276 0.0162 0.0097 0.0501 0.0551 0.0504 0.0756 0.1763 0.1520 0.1806 0.1335 0.0537 0.2341 0.1394 0.1468 0.1447 0.2653 0.2184 0.4613 0.4413 0.3585 0.1797 0.2205 0.5519 0.9535 0.1945 0.6061 1.2253 0.3237 0.5500 0.2800 0.2913 1.9886 0.7594 1.8104 1.1945 1.6436 1.7165 1.4695 3.8482 3.2085 1.2624 1.6826 2.2966 2.0606 2.1241 2.3879 3.3990 1.2900 1.7703 2.4803 2.8284 2.1620 2.4564 2.0941 1.5916 1.0817 1.6675 1.8895 0.9875 1.1173 1.0704 2.5995 1.3785 1.9896 1.9002 1.3648 1.2136 1.5477 2.0798 2.5539 1.4135 1.5059 1.5936 4.5331 1.6920 1.4545 1.5204 1.3132 1.4115 1.4256 4.3716 4.9872 2.3126 3.9211 4.2909 15.9932 4.8659 5.4189 5.5513 5.7611 5.8162 5.8617 6.0560 6.0515 6.1269 6.2705 6.8848 7.5516 7.8211 7.7208 7.9497 8.1853 8.8693 3.3677 6.1827 5.5907 0.4150 2.6043 4.9990 2.4769 3.8830 8.6893 1.5313 0.3667 5.7488 2.1446 16.1240 8.3244 84.1814 10.7311 31.2936 52.2587 10.7836 11.2152 47.0026 5.1618 7.8201 5.0856 35.9815 141.7708 16.6149 0.9955 217.3062 38.4372 10.2472 91.0955 35.9688 57.9723 184.3876 2.2380 48.3498 1.6487 14.0468 6.9413 5.1803 26.1776 5.5320 5.9053 2.0411 22.5620 14.5102 130.5510 122.5957 66.4696 15.8542 84.4062 14.1514 30.7509 13.1021 68.0662 27.6901 14.3544 12.8702 5.9722 13.2524 31.1414 0.3880 7.0021 15.6436 1.7899 31.5429 76.7429 41.1901 5.2257 49.6389 3.6918 92.3758 30.7178 3.7872 14.3031 31.0111 162.1979 2.2762 6.1042 68.6297 18.6875 7.6688 0.1966 179.8617 166.3090 69.9542 225.3408 578.8389 518.9439 175.6239 90.1663 30.6278 3.0585 7.3632 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