Gaussian 09 GINC-KIMIK2123 CBGUSER 000048759 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.15009999999984 0 1 AuxInfo=1/0/N:15,18,19,12,9,14,13,16,8,10,11,17,7,5,6,2,3,4,1/E:(2,3)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:41OO1O1O1NNCCCC3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s1;s13;s9;s14;s4s5s6;s16;s16;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s5;s6;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29716.inp" -scrdir="/scratch/" chk=000048759.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000048759 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 8 13 10 11 17 10 17 34 11 17 35 8 9 10 11 12 20 15 21 22 23 24 25 14 26 27 16 28 29 30 31 32 18 19 33 36 37 38 39 40 41 1.4196 1.4218 1.2307 1.2308 1.2322 1.3868 1.3898 1.0161 1.387 1.3897 1.0162 1.5393 1.5356 1.5255 1.5254 1.5157 1.099 1.5121 1.0971 1.0919 1.0958 1.0969 1.0894 1.5239 1.0911 1.0942 1.5372 1.0978 1.0979 1.0943 1.0933 1.096 1.5304 1.5293 1.0971 1.096 1.0946 1.0951 1.0945 1.0957 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 10 17 11 11 17 8 8 8 9 9 10 1 1 1 7 7 12 7 7 7 15 15 21 2 2 5 3 3 6 8 8 8 23 23 24 1 1 1 14 14 26 13 13 13 16 16 28 9 9 9 30 30 31 14 14 14 18 18 19 4 4 5 16 16 16 36 36 37 16 16 16 39 39 40 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 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 18 18 18 19 19 19 19 19 19 13 17 34 34 17 35 35 9 10 11 10 11 11 7 12 20 12 20 20 15 21 22 21 22 22 5 7 7 6 7 7 23 24 25 24 25 25 14 26 27 26 27 27 16 28 29 28 29 29 30 31 32 31 32 32 18 19 33 19 33 33 5 6 6 36 37 38 37 38 38 39 40 41 40 41 41 111.5968 126.9207 116.5398 116.3236 126.9148 116.5442 116.3222 109.2897 107.0229 107.0279 109.5196 109.5275 114.3096 108.6672 109.7668 108.5172 111.3716 109.0758 109.3893 110.9586 110.9296 113.6225 109.2829 105.2586 106.5103 122.304 122.8806 114.7152 122.3025 122.8802 114.7179 112.4002 110.3993 115.373 106.0876 108.6093 103.2043 108.6979 110.8122 108.8405 107.3543 111.3014 109.8314 113.7442 109.2525 108.9144 109.6951 109.6764 105.2044 112.3728 113.1403 109.4259 108.1075 106.8456 106.6037 109.8589 112.3834 107.8105 109.7407 108.6002 108.3472 122.4106 122.4238 115.1188 109.9705 112.5332 111.1512 106.9713 107.4505 108.55 112.3815 110.2252 110.8007 107.289 108.3014 107.6624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 8 17 17 34 34 10 10 34 34 17 17 35 35 11 11 35 35 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 1 1 1 7 7 7 20 20 20 7 7 7 21 21 21 22 22 22 1 1 1 26 26 26 27 27 27 13 13 13 28 28 28 29 29 29 14 14 14 19 19 19 33 33 33 14 14 14 18 18 18 33 33 33 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 8 8 8 13 13 13 10 10 10 10 17 17 17 17 11 11 11 11 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 7 12 20 14 26 27 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 1 12 20 1 12 20 1 12 20 15 21 22 15 21 22 15 21 22 2 5 2 5 2 5 3 6 3 6 3 6 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 16 28 29 16 28 29 16 28 29 18 19 33 18 19 33 18 19 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 179.9958 -57.989 61.5091 179.9942 62.25 -58.626 169.2883 -14.2555 -5.1438 171.3125 -179.7445 -2.1764 -5.302 172.2661 -169.2327 14.2963 5.1611 -171.31 179.7224 2.1547 5.3178 -172.2499 -178.8689 60.0977 -60.7352 62.6166 -58.4167 -179.2497 -60.3422 178.6244 57.7915 -175.6057 62.7191 -57.2386 -58.6596 179.6653 59.7076 67.4374 -54.2377 -174.1954 87.4065 -89.0268 -30.9584 152.6083 -154.2762 29.2905 -87.443 89.0053 30.9291 -152.6227 154.2426 -29.3092 -43.271 74.9619 -168.5447 77.117 -164.65 -48.1566 -162.2339 -44.001 72.4924 -57.6273 65.1529 -176.147 65.0069 -172.2129 -53.5128 179.0559 -58.1639 60.5363 -179.1626 -56.2316 58.1828 -59.2448 63.6862 178.1006 60.9769 -176.0921 -61.6777 -58.5117 63.9766 -176.6914 178.8 -58.7116 60.6203 63.7232 -173.7884 -54.4565 -170.0086 70.8475 -51.1462 65.9514 -53.1924 -175.1862 -52.3188 -171.4626 66.5437 -67.7834 172.597 53.5291 54.7717 -64.8478 176.0842 173.1985 53.579 -65.489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11321 LenP2D= 36295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.93D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00278 0.00286 0.00355 0.00372 0.00383 0.00455 0.00603 0.00722 0.01174 0.01355 0.01408 0.01546 0.01800 0.01839 0.01846 0.03062 0.03239 0.03301 0.03410 0.03666 0.04283 0.04759 0.04827 0.04850 0.04900 0.04981 0.05258 0.05442 0.05446 0.05474 0.05535 0.05538 0.05549 0.05575 0.05689 0.05792 0.05885 0.05958 0.08005 0.08147 0.08611 0.08705 0.11105 0.12281 0.12504 0.13542 0.14378 0.15613 0.15896 0.15972 0.15988 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16082 0.16123 0.16591 0.17211 0.17356 0.17454 0.18832 0.21355 0.21933 0.21989 0.22811 0.23283 0.23383 0.24668 0.25026 0.25171 0.26004 0.27931 0.28840 0.29274 0.29424 0.29511 0.29916 0.30010 0.30846 0.32221 0.33017 0.33838 0.33914 0.33937 0.33984 0.34011 0.34094 0.34131 0.34146 0.34186 0.34238 0.34248 0.34287 0.34299 0.34318 0.34337 0.34451 0.34650 0.34733 0.34854 0.36705 0.41309 0.44316 0.44595 0.44960 0.44969 0.45996 0.47312 0.47715 0.86515 0.90244 0.90748 RFO step: Lambda=-9.50974166D-07. 1 2 3 0.00158831 0.00000201 0.00000000 0.00000146 0.00000015 0.00000015 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 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 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 2.79520 2.78794 2.38019 2.37966 2.37395 2.65364 2.65180 1.93711 2.64805 2.65435 1.93692 2.98168 2.95234 2.90583 2.91478 2.89960 2.10340 2.91511 2.08926 2.08534 2.08132 2.08724 2.08655 2.89899 2.09541 2.09981 2.93954 2.09299 2.09263 2.08811 2.08917 2.08666 2.92720 2.92742 2.09820 2.08929 2.09088 2.09016 2.09088 2.08941 2.09018 2.00096 2.22722 2.03748 2.01847 2.22099 2.04170 2.01778 1.93138 1.89885 1.81945 1.90791 1.90381 2.00094 1.79782 1.96361 1.90217 2.02660 1.84595 1.91915 1.98661 1.87818 1.87836 1.91494 1.90994 1.89340 2.08925 2.14222 2.05172 2.09786 2.12743 2.05789 1.94731 1.91218 1.93609 1.90243 1.89331 1.87060 1.86386 1.91675 1.90105 1.93838 1.94786 1.89551 2.00530 1.88310 1.88686 1.90762 1.91083 1.86494 1.94930 1.94756 1.91907 1.89572 1.87504 1.87416 1.96263 1.96420 1.84691 1.93728 1.87406 1.87176 2.14405 2.14167 1.99703 1.93259 1.94538 1.94260 1.87382 1.88384 1.88282 1.94789 1.93186 1.94207 1.87256 1.88341 1.88317 2.81512 -1.27270 0.86060 -2.96701 1.21279 -0.86103 3.07069 -0.07042 -0.07767 3.06441 3.12135 -0.05144 -0.01354 3.09686 3.10566 -0.03331 0.04710 -3.09187 -3.06526 0.10748 -0.00572 -3.11617 3.13886 0.98475 -1.14869 1.04245 -1.11166 3.03809 -1.09983 3.02925 0.89581 3.03429 0.90828 -1.12910 -1.15792 2.99926 0.96188 1.04243 -1.08358 -3.12096 1.25014 -1.89195 -0.86074 2.28035 -3.00424 0.13685 -1.15613 1.98279 0.90735 -2.23691 3.05306 -0.09120 -1.07412 1.03423 3.09596 0.99104 3.09939 -1.12206 3.08539 -1.08945 0.97229 -1.06809 1.05756 3.13522 1.03744 -3.12010 -1.04244 3.11296 -1.04458 1.03308 -3.09526 -0.96267 1.04833 -1.00577 1.12683 3.13783 1.11212 -3.03847 -1.02747 -1.08046 1.12297 -3.12131 3.08343 -0.99633 1.04258 1.04618 -3.03357 -0.99466 -3.00615 1.19229 -0.91061 1.05915 -1.02559 -3.12849 -0.98156 -3.06631 1.11398 -1.20524 2.99363 0.89976 1.01178 -1.07254 3.11678 3.05390 0.96958 -1.12428 -0.00013 0.00008 0.00006 0.00005 -0.00002 -0.00005 0.00001 0.00001 0.00005 0.00009 0.00005 0.00026 -0.00003 0.00001 0.00007 -0.00010 -0.00003 0.00019 -0.00001 0.00000 0.00003 0.00014 0.00002 -0.00001 0.00001 -0.00003 0.00004 0.00003 0.00009 0.00004 0.00004 0.00006 0.00008 0.00006 -0.00006 0.00006 -0.00002 0.00003 -0.00001 0.00003 0.00003 0.00010 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00008 0.00003 0.00002 -0.00005 0.00003 0.00003 -0.00006 0.00002 0.00002 0.00001 -0.00001 -0.00004 0.00006 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00005 0.00009 -0.00004 -0.00010 0.00002 0.00015 0.00002 0.00000 -0.00009 -0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00006 0.00002 -0.00001 -0.00003 0.00011 0.00002 0.00004 -0.00006 -0.00007 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 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-0.00159 -0.00037 -0.00007 0.00023 -0.00051 -0.00020 0.00009 -0.00033 -0.00003 0.00026 -0.00058 -0.00068 -0.00103 -0.00079 -0.00089 -0.00124 -0.00035 -0.00045 -0.00080 0.00248 0.00124 0.00260 0.00136 0.00206 0.00082 0.00093 -0.00115 0.00076 -0.00132 0.00137 -0.00071 -0.00333 -0.00379 -0.00356 -0.00311 -0.00357 -0.00334 -0.00330 -0.00377 -0.00353 0.00051 0.00065 0.00053 0.00079 0.00093 0.00081 0.00080 0.00094 0.00082 0.00069 0.00079 0.00068 0.00058 0.00068 0.00056 0.00075 0.00085 0.00073 0.00267 0.00239 0.00246 0.00262 0.00235 0.00241 0.00278 0.00251 0.00258 -0.00088 -0.00087 -0.00081 -0.00063 -0.00062 -0.00056 -0.00073 -0.00072 -0.00066 0.00032 0.00038 0.00043 0.00002 0.00008 0.00013 0.00021 0.00028 0.00032 -0.00027 0.00008 0.00005 0.00003 -0.00004 -0.00012 -0.00001 -0.00002 -0.00003 0.00001 0.00004 0.00068 -0.00005 -0.00015 0.00002 -0.00015 -0.00010 0.00029 -0.00004 -0.00006 0.00002 0.00015 -0.00001 -0.00002 -0.00002 -0.00008 0.00002 0.00001 0.00011 0.00003 0.00001 0.00007 0.00010 0.00006 -0.00011 0.00006 -0.00005 0.00001 -0.00005 0.00002 0.00002 0.00021 0.00000 0.00004 -0.00004 -0.00001 -0.00007 0.00008 0.00009 -0.00032 -0.00003 0.00013 0.00003 0.00011 0.00040 -0.00035 0.00017 -0.00021 0.00023 -0.00017 -0.00020 0.00046 -0.00002 -0.00001 -0.00021 -0.00001 -0.00006 0.00007 -0.00002 -0.00006 0.00013 -0.00008 -0.00034 -0.00006 0.00066 -0.00011 0.00015 -0.00031 -0.00004 -0.00013 -0.00003 -0.00008 -0.00004 0.00031 -0.00003 -0.00002 0.00027 0.00006 -0.00005 -0.00025 0.00037 0.00003 0.00012 -0.00012 -0.00022 -0.00022 -0.00011 -0.00007 0.00004 -0.00009 0.00016 0.00008 -0.00004 0.00000 0.00006 0.00013 -0.00007 0.00008 -0.00006 -0.00008 0.00000 0.00009 -0.00005 0.00006 -0.00004 0.00001 -0.00006 -0.00198 -0.00216 -0.00249 -0.00160 -0.00141 -0.00168 -0.00306 0.00019 -0.00241 0.00085 -0.00055 0.00035 -0.00119 -0.00030 -0.00184 0.00100 -0.00187 0.00096 -0.00010 -0.00099 -0.00007 -0.00097 0.00041 0.00068 0.00086 0.00041 0.00068 0.00086 0.00047 0.00074 0.00092 -0.00028 -0.00047 -0.00068 -0.00054 -0.00074 -0.00095 -0.00030 -0.00049 -0.00070 0.00337 0.00001 0.00339 0.00003 0.00318 -0.00019 0.00219 -0.00070 0.00228 -0.00061 0.00255 -0.00034 -0.00188 -0.00227 -0.00229 -0.00176 -0.00216 -0.00217 -0.00174 -0.00214 -0.00215 0.00011 0.00024 0.00007 0.00056 0.00069 0.00052 0.00041 0.00055 0.00037 0.00040 0.00045 0.00028 0.00018 0.00023 0.00006 0.00049 0.00054 0.00037 0.00232 0.00206 0.00215 0.00231 0.00206 0.00215 0.00261 0.00236 0.00245 -0.00077 -0.00073 -0.00074 -0.00053 -0.00049 -0.00049 -0.00068 -0.00064 -0.00064 0.00012 0.00015 0.00022 -0.00015 -0.00011 -0.00004 0.00005 0.00009 0.00016 2.79493 2.78801 2.38023 2.37969 2.37391 2.65352 2.65180 1.93709 2.64802 2.65436 1.93696 2.98235 2.95229 2.90568 2.91480 2.89945 2.10330 2.91539 2.08922 2.08528 2.08133 2.08740 2.08653 2.89896 2.09539 2.09974 2.93957 2.09301 2.09274 2.08814 2.08918 2.08673 2.92730 2.92748 2.09809 2.08936 2.09083 2.09018 2.09083 2.08942 2.09020 2.00117 2.22722 2.03752 2.01843 2.22098 2.04163 2.01786 1.93146 1.89852 1.81942 1.90803 1.90384 2.00105 1.79823 1.96326 1.90234 2.02640 1.84618 1.91898 1.98640 1.87864 1.87834 1.91493 1.90974 1.89338 2.08919 2.14229 2.05170 2.09780 2.12755 2.05781 1.94696 1.91212 1.93675 1.90232 1.89346 1.87030 1.86381 1.91662 1.90102 1.93830 1.94782 1.89582 2.00528 1.88309 1.88713 1.90768 1.91078 1.86469 1.94967 1.94759 1.91918 1.89560 1.87482 1.87394 1.96252 1.96413 1.84695 1.93719 1.87423 1.87185 2.14401 2.14167 1.99709 1.93272 1.94530 1.94268 1.87376 1.88376 1.88282 1.94797 1.93181 1.94212 1.87251 1.88342 1.88311 2.81314 -1.27486 0.85811 -2.96861 1.21138 -0.86272 3.06762 -0.07023 -0.08008 3.06526 3.12080 -0.05109 -0.01474 3.09656 3.10382 -0.03232 0.04523 -3.09091 -3.06536 0.10649 -0.00579 -3.11713 3.13927 0.98543 -1.14783 1.04286 -1.11098 3.03895 -1.09936 3.02998 0.89672 3.03401 0.90781 -1.12978 -1.15847 2.99852 0.96093 1.04213 -1.08407 -3.12166 1.25351 -1.89194 -0.85735 2.28038 -3.00106 0.13667 -1.15395 1.98209 0.90964 -2.23751 3.05561 -0.09154 -1.07599 1.03195 3.09368 0.98928 3.09723 -1.12423 3.08366 -1.09158 0.97014 -1.06798 1.05780 3.13529 1.03800 -3.11940 -1.04192 3.11337 -1.04403 1.03345 -3.09486 -0.96222 1.04862 -1.00559 1.12705 3.13789 1.11261 -3.03793 -1.02710 -1.07815 1.12503 -3.11916 3.08574 -0.99427 1.04473 1.04880 -3.03121 -0.99222 -3.00693 1.19155 -0.91135 1.05863 -1.02608 -3.12898 -0.98224 -3.06695 1.11333 -1.20512 2.99378 0.89999 1.01163 -1.07266 3.11674 3.05395 0.96967 -1.12412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000044 0.007708 0.001588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.597802e-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 R41 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 8 13 10 11 17 10 17 34 11 17 35 8 9 10 11 12 20 15 21 22 23 24 25 14 26 27 16 28 29 30 31 32 18 19 33 36 37 38 39 40 41 1.4792 1.4753 1.2595 1.2593 1.2562 1.4042 1.4033 1.0251 1.4013 1.4046 1.025 1.5778 1.5623 1.5377 1.5424 1.5344 1.1131 1.5426 1.1056 1.1035 1.1014 1.1045 1.1042 1.5341 1.1088 1.1112 1.5555 1.1076 1.1074 1.105 1.1055 1.1042 1.549 1.5491 1.1103 1.1056 1.1064 1.1061 1.1064 1.1057 1.1061 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 10 10 17 11 11 17 8 8 8 9 9 10 1 1 1 7 7 12 7 7 7 15 15 21 2 2 5 3 3 6 8 8 8 23 23 24 1 1 1 14 14 26 13 13 13 16 16 28 9 9 9 30 30 31 14 14 14 18 18 19 4 4 5 16 16 16 36 36 37 16 16 16 39 39 40 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 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 18 18 18 19 19 19 19 19 19 13 17 34 34 17 35 35 9 10 11 10 11 11 7 12 20 12 20 20 15 21 22 21 22 22 5 7 7 6 7 7 23 24 25 24 25 25 14 26 27 26 27 27 16 28 29 28 29 29 30 31 32 31 32 32 18 19 33 19 33 33 5 6 6 36 37 38 37 38 38 39 40 41 40 41 41 114.6467 127.6104 116.7389 115.6497 127.2533 116.981 115.6103 110.6598 108.7959 104.2468 109.3151 109.08 114.6453 103.0077 112.5066 108.986 116.1159 105.7653 109.959 113.8241 107.612 107.6219 109.7178 109.4318 108.4838 119.7052 122.74 117.5547 120.1987 121.8926 117.9086 111.5725 109.5601 110.9298 109.0013 108.4786 107.1777 106.791 109.8218 108.9223 111.0608 111.6039 108.6049 114.8955 107.894 108.1093 109.2985 109.4823 106.8533 111.6869 111.5867 109.9543 108.6169 107.4322 107.3816 112.4502 112.5402 105.8203 110.9978 107.3758 107.2442 122.8451 122.7085 114.4211 110.7292 111.462 111.3026 107.362 107.9361 107.8775 111.6057 110.6876 111.2722 107.2897 107.9112 107.8979 -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 = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 8 8 8 17 17 34 34 10 10 34 34 17 17 35 35 11 11 35 35 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 1 1 1 7 7 7 20 20 20 7 7 7 21 21 21 22 22 22 1 1 1 26 26 26 27 27 27 13 13 13 28 28 28 29 29 29 14 14 14 19 19 19 33 33 33 14 14 14 18 18 18 33 33 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 8 8 8 13 13 13 10 10 10 10 17 17 17 17 11 11 11 11 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 7 12 20 14 26 27 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 1 12 20 1 12 20 1 12 20 15 21 22 15 21 22 15 21 22 2 5 2 5 2 5 3 6 3 6 3 6 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 16 28 29 16 28 29 16 28 29 18 19 33 18 19 33 18 19 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 161.2945 -72.9204 49.3087 -169.9972 69.4875 -49.3335 175.9375 -4.0347 -4.45 175.5777 178.8403 -2.947 -0.7758 177.4369 177.9411 -1.9088 2.6986 -177.1513 -175.6262 6.1583 -0.3276 -178.5431 179.8434 56.4221 -65.815 59.7281 -63.6932 174.0697 -63.0157 173.563 51.3259 173.8519 52.0406 -64.6928 -66.3439 171.8447 55.1114 59.7271 -62.0843 -178.8176 71.6277 -108.4009 -49.3169 130.6544 -172.1301 7.8412 -66.2416 113.6056 51.9875 -128.1653 174.9274 -5.2254 -61.5423 59.2569 177.3856 56.7825 177.5818 -64.2896 176.7801 -62.4207 55.708 -61.1969 60.5938 179.635 59.4409 -178.7684 -59.7272 178.3592 -59.8501 59.1911 -177.3455 -55.1569 60.0652 -57.6263 64.5623 179.7844 63.7197 -174.0917 -58.8697 -61.9061 64.3414 -178.8378 176.6673 -57.0852 59.7355 59.9418 -173.8108 -56.99 -172.2399 68.313 -52.1743 60.6851 -58.762 -179.2493 -56.2395 -175.6866 63.8261 -69.0551 171.5222 51.5527 57.9705 -61.4522 178.5783 174.9757 55.5531 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.15009999999984 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2.535919 7.792227 5.895222 1.788556 1.788571 0.000000 4.297973 7.198671 7.141842 8.028283 7.215866 7.266994 6.570913 5.149692 7.723595 6.880274 6.878233 5.112939 2.952538 2.929613 9.115219 2.210490 7.414711 2.807080 1.106447 5.260323 7.686075 7.758738 5.404214 4.260610 6.005530 2.340472 3.287625 3.274387 3.939665 9.329390 9.381365 9.904535 3.095217 7.604628 7.673472 3.160636 2.611131 3.826967 0.000000 5.542271 8.531721 8.278241 8.613649 8.211378 8.166936 7.918191 6.621712 9.199492 8.128306 8.016042 6.764910 4.212438 3.536260 10.505847 2.198284 8.229832 2.820546 1.105666 6.731651 9.194602 9.323014 6.981973 5.987904 7.709024 3.891914 4.537740 3.774826 4.358675 10.618006 10.720954 11.367951 2.470082 8.515648 8.424085 2.630889 3.177999 3.838354 1.781542 0.000000 4.488805 7.067541 7.632420 7.423442 6.830715 7.198572 6.834954 5.652362 8.169312 6.780012 7.125584 5.705563 3.448530 2.787580 9.426234 2.206005 7.032675 3.522963 1.106076 6.036915 8.352495 8.205312 5.693532 5.070893 6.738242 3.028775 4.175986 2.551025 3.785296 9.634407 9.498225 10.319724 2.537567 7.010917 7.608494 3.836941 3.826092 4.382374 1.788960 1.788178 0.000000 0.5412979 0.2208025 0.2018391 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= 230 230 230 230 230 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11244 LenP2D= 35796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.26D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -917.266238178040 -916.981660122487 0.284578055553 -917.651385163310 -0.669725040823 -917.806596402263 -0.155211238953 -917.832329443435 -0.025733041172 -917.845463614109 -0.013134170673 -917.846287450401 -0.000823836292 -917.846343857018 -0.000056406617 -917.846349294380 -0.000005437362 -917.846214038931 0.000135255449 -917.846214057436 -0.000000018505 -917.846214186420 -0.000000128985 -917.846214792913 -0.000000606493 -917.846214859787 -0.000000066874 -917.846214860215 -0.000000000428 -917.846214860319 -0.000000000104 -917.846214860303 0.000000000016 -917.846214860 17 9.148069410649e+02 -5.353586382668e+03 1.915751976106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676256. IVT= 186176 IEndB= 186176 NGot= 4160749568 MDV= 3782562133 LenX= 3782562133 LenY= 3782506936 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.64647065e-01 -7.71785821e-01 -1.71859820e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 7 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 0.005458962 0.028395964 0.004920719 0.009438670 -0.018183836 0.033312378 0.008313690 -0.005432243 -0.037359845 -0.008299204 0.034375351 0.006921101 0.004892805 -0.000500716 0.008480959 0.006074566 0.002759632 -0.007535033 0.009161814 -0.008529232 -0.000692904 0.004961517 -0.019730178 0.004493600 0.007788319 -0.002521329 -0.001002518 -0.009245339 0.012154826 -0.028370870 -0.009331772 -0.000287614 0.029505249 -0.012845401 -0.021103008 0.006455393 -0.024533677 0.010694384 0.003767101 0.002287641 0.007659486 -0.001259059 0.018377284 0.000733784 -0.004913230 0.006750499 -0.007690123 -0.004211130 -0.000438530 -0.015828008 -0.003466824 -0.009533198 0.003652872 -0.004052997 -0.004112200 0.002789846 0.004871777 0.004107485 -0.004699971 -0.010082318 -0.003844082 0.002178177 -0.005713867 -0.008399017 -0.001131685 0.005892120 0.003205186 0.003723873 0.004134652 -0.005633050 -0.001740684 -0.002447893 0.008588076 -0.000368142 0.000302581 -0.001551053 -0.008940333 0.004444233 -0.003412916 -0.006468600 -0.008895191 0.002838427 0.000431992 0.006810928 0.000869734 0.003744520 -0.005862734 0.002099548 0.004942093 -0.005189356 -0.001017278 0.001072829 0.006539079 0.005284010 -0.003642550 -0.001569572 -0.002820324 0.006276536 0.000605975 -0.001176265 0.004832195 0.006366632 -0.001508599 0.006702558 -0.003991696 -0.006883295 -0.001415738 -0.002017731 0.003224518 -0.005790683 -0.000247264 0.002562165 0.003084296 -0.006174844 0.003167913 -0.006123927 -0.000864942 -0.006635980 -0.001572767 0.000719932 0.001768354 0.001496154 0.007377411 0.037359845 0.009803267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -917.872078634222 -917.872158844988 -0.000080210766 -917.872157362937 0.000001482051 -917.872424917641 -0.000267554703 -917.872424764940 0.000000152701 -917.872425131617 -0.000000366677 -917.872425609671 -0.000000478053 -917.872425651969 -0.000000042299 -917.872425653372 -0.000000001402 -917.872425653719 -0.000000000347 -917.872425653733 -0.000000000014 -917.872425653758 -0.000000000025 -917.872425654 12 9.134835347788e+02 -5.283570242566e+03 1.881685214627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676256. IVT= 186176 IEndB= 186176 NGot= 4160749568 MDV= 3782562133 LenX= 3782562133 LenY= 3782506936 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.772758 -18.771371 -18.769942 -18.769735 -14.068288 -14.067408 -10.067492 -10.038042 -10.037890 -9.974467 -9.957430 -9.946305 -9.915649 -9.908608 -9.894885 -9.894581 -9.893696 -9.885158 -9.884926 -1.009470 -0.982209 -0.980459 -0.940945 -0.894218 -0.858575 -0.771330 -0.735384 -0.695512 -0.668954 -0.653762 -0.631938 -0.616098 -0.609122 -0.587402 -0.580039 -0.551716 -0.527915 -0.510852 -0.495172 -0.467925 -0.455389 -0.448447 -0.428845 -0.418962 -0.409710 -0.404235 -0.404090 -0.396121 -0.385388 -0.383894 -0.378562 -0.371721 -0.364986 -0.359044 -0.353222 -0.349679 -0.344327 -0.337829 -0.331426 -0.320533 -0.311177 -0.310679 -0.307869 -0.289256 -0.285319 -0.284402 -0.269853 -0.265268 -0.261191 -0.259704 -0.245345 -0.222414 -0.218157 -0.093803 -0.056475 -0.003166 0.043907 0.047873 0.065227 0.072547 0.076060 0.086402 0.096298 0.099052 0.102508 0.117283 0.119137 0.120643 0.125341 0.128803 0.129914 0.141127 0.144061 0.144747 0.146462 0.148929 0.153973 0.160618 0.162746 0.166760 0.172149 0.177356 0.181858 0.182486 0.186009 0.191877 0.197489 0.200863 0.208118 0.214375 0.219195 0.220648 0.234736 0.243041 0.247360 0.263469 0.267960 0.276289 0.280951 0.286571 0.294678 0.303549 0.306611 0.311219 0.312684 0.322351 0.331318 0.341882 0.343034 0.350440 0.355559 0.365954 0.381691 0.385699 0.396843 0.409683 0.414835 0.420088 0.432729 0.436928 0.441787 0.450124 0.453113 0.460420 0.468903 0.472052 0.478592 0.487214 0.500721 0.519467 0.528868 0.529638 0.540354 0.556464 0.570574 0.576288 0.594517 0.607821 0.630753 0.677082 0.688892 0.701549 0.724123 0.763778 0.773222 0.791657 0.811441 0.820514 0.831034 0.835610 0.848522 0.855527 0.880996 0.883970 0.915291 0.930659 0.934350 0.942672 0.945248 0.965285 0.979246 0.981984 1.010941 1.018300 1.028521 1.037583 1.045061 1.053509 1.072920 1.078652 1.092733 1.096789 1.111468 1.126408 1.133143 1.153215 1.161486 1.186301 1.186926 1.197047 1.207767 1.220709 1.248805 1.277060 1.285523 1.319553 1.338135 1.361590 1.403069 1.419257 1.523658 1.629254 1.693555 1.780685 1.828392 22.322309 22.410423 22.480087 22.490875 22.552168 22.578744 22.597179 22.624448 22.637841 22.650853 22.651410 22.660585 22.671885 31.450196 31.462920 41.509191 41.528908 41.570522 41.574059 29.117463 29.117504 29.116752 29.116647 22.042833 22.042829 15.959121 15.956025 15.956214 15.959483 15.955661 15.959025 15.957478 15.960509 15.957111 15.956820 15.955283 15.957254 15.957316 2.284857 2.544482 2.577698 2.463134 2.358003 2.219155 1.541762 1.363429 1.454605 1.583315 1.539030 1.855963 1.339691 1.882580 1.417348 1.421872 1.443097 1.460630 1.541771 1.322586 1.502109 1.322393 1.413374 1.093938 1.304998 1.125113 1.108728 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2.144721 2.334455 2.247471 2.533308 2.453337 2.427334 2.724745 2.659290 2.945499 2.889597 2.613898 2.832483 2.744315 2.790168 2.662313 2.576457 2.740700 3.016581 2.830963 2.890017 2.866869 3.161775 2.779605 3.019469 3.033081 2.920928 2.779343 2.860665 2.896350 2.731201 2.840397 2.654454 2.808761 2.617756 2.657052 2.733397 2.602537 2.660327 2.691263 2.714359 2.888629 2.733825 2.738156 2.727924 2.855054 2.824800 3.058215 2.752242 2.876463 2.823624 2.859503 2.928252 3.721724 4.081514 5.086613 5.197982 5.321302 5.249859 57.398513 57.404237 57.404958 57.407938 57.401252 57.410083 57.410292 57.397493 57.383037 57.394960 57.388780 57.380745 57.378263 80.073532 80.076347 105.846311 105.843400 105.841463 105.839515 9.134835347788D+02 PT3614S 2017-05-12T20:38:05.000+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 O O O O N N 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 -0.270199 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1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 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 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H H H H H H H H -0.306605 -0.229614 -0.227603 -0.226919 -0.363665 -0.361071 0.088381 0.008779 -0.438354 0.171953 0.165848 -0.745769 -0.267180 -0.417103 -0.712545 -0.034277 0.164758 -0.709685 -0.709591 0.228589 0.229372 0.246398 0.272628 0.217239 0.228901 0.206415 0.204043 0.214064 0.211256 0.233539 0.228008 0.225747 0.207744 0.361371 0.360551 0.214032 0.206039 0.217749 0.203960 0.215083 0.217530 0.00000 -5.97072159e-01 -7.84830026e-01 -2.10607404e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5176 -1.9948 -0.5353 2.5630 -106.1673 -120.4046 -124.8933 -0.5525 -1.7631 -0.2285 10.9878 -3.2495 -7.7382 -0.5525 -1.7631 -0.2285 35.8828 -30.4018 0.8088 6.5874 12.3371 -13.9660 0.9036 39.5505 -22.4624 5.6851 -5282.6092 -1799.4589 -1094.9039 -69.8234 -97.8569 -102.1734 -36.7776 -83.6533 49.4266 -1172.2575 -1125.2030 -402.0273 30.0975 -47.5382 34.5292 0 -917.8724257 3.199E-9 8.251E-5 8.1691417,-2.4159514,-5.7531903,-0.4108062,-1.3108218,-0.1698812 C01 [X(C13H22N2O4)] -0.5970722 -0.78483 -0.2106074 @ 0.000115795 -0.000136242 0.000016584 0.000149893 -0.000000847 0.000036593 -0.000140209 0.000034340 -0.000047977 0.000028968 -0.000019673 -0.000008457 0.000045679 -0.000075893 -0.000001782 -0.000046337 -0.000000561 -0.000023034 0.000301358 0.000102675 0.000040805 -0.000277074 0.000034854 0.000121482 -0.000219086 -0.000046135 -0.000017200 -0.000330287 -0.000001890 0.000021898 0.000304625 -0.000069909 -0.000054146 0.000175870 0.000176636 -0.000133116 -0.000176114 -0.000092481 -0.000085803 0.000045914 -0.000119158 -0.000009909 -0.000043960 0.000060686 -0.000034097 -0.000038773 0.000093135 0.000014414 -0.000050661 0.000061449 0.000088703 0.000049017 -0.000047934 -0.000020168 0.000036314 -0.000050220 0.000000106 -0.000009233 -0.000050652 0.000051058 0.000051619 -0.000037164 0.000022571 -0.000003169 0.000009236 0.000010929 -0.000002885 0.000063296 0.000017385 -0.000112434 -0.000089477 -0.000008273 -0.000057438 -0.000090235 0.000040294 0.000032757 0.000010162 0.000044465 0.000015604 0.000064226 0.000006402 0.000027189 0.000026079 0.000018422 0.000006831 0.000117779 -0.000006942 0.000081544 0.000039892 -0.000010191 0.000042531 0.000020590 0.000022874 0.000075469 -0.000007174 -0.000006577 0.000048084 -0.000048738 -0.000019824 -0.000009992 0.000022004 0.000003148 0.000008207 0.000025724 -0.000047544 -0.000053838 -0.000013325 -0.000045928 -0.000005699 0.000011907 0.000008125 -0.000008818 0.000010690 -0.000037876 -0.000011743 0.000010304 0.000001154 -0.000033606 0.000000070 -0.000000543 -0.000011915 0.000001973 0.000031977 248.15009999999984 AuxInfo=1/0/N:15,18,19,12,9,14,13,16,8,10,11,17,7,5,6,2,3,4,1/E:(2,3)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:41OO1O1O1NNCCCC3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s1;s13;s9;s14;s4s5s6;s16;s16;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s5;s6;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000048759 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15009999999984 0 1 AuxInfo=1/0/N:15,18,19,12,9,14,13,16,8,10,11,17,7,5,6,2,3,4,1/E:(2,3)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:41OO1O1O1NNCCCC3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s1;s13;s9;s14;s4s5s6;s16;s16;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s5;s6;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30957.inp" -scrdir="/scratch/" chk=000048759-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000048759 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000411 0.000096 0.057574 0.021011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.960517e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1570.5290751107 234 544 234 73 73 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 41 41 41 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 0 248.15009999999984 AuxInfo=1/0/N:15,18,19,12,9,14,13,16,8,10,11,17,7,5,6,2,3,4,1/E:(2,3)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:41OO1O1O1NNCCCC3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s1;s13;s9;s14;s4s5s6;s16;s16;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s5;s6;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.548580 0.000000 3.435459 4.867907 0.000000 4.445547 4.639516 4.641347 0.000000 3.226727 2.304621 4.097700 2.336567 0.000000 3.233668 4.100231 2.307493 2.336257 2.360504 0.000000 2.393342 2.458842 2.453004 4.239047 2.516784 2.523101 0.000000 1.479156 3.129530 2.983934 5.126736 3.495957 3.475559 1.577836 0.000000 3.806439 2.956939 2.961203 5.433450 3.664329 3.648536 1.562312 2.582601 0.000000 2.805491 1.259540 3.766951 3.654056 1.404248 2.846536 1.537699 2.533286 2.528747 0.000000 2.757270 3.771195 1.259264 3.647933 2.840591 1.401286 1.542435 2.463035 2.528907 2.592624 0.000000 2.505968 3.104577 4.405310 6.281097 4.325051 4.878109 2.641095 1.534403 3.110051 3.129690 3.893407 0.000000 1.475312 4.893997 4.276911 5.535239 4.625049 4.393665 3.750573 2.486868 5.026413 4.265439 3.926145 3.143675 0.000000 2.416105 5.696230 5.032086 5.250495 4.916306 4.634099 4.732166 3.779046 6.174393 4.980454 4.610745 4.538601 1.534078 0.000000 4.992753 3.552381 3.463765 5.367736 3.890241 3.802897 2.601428 3.979072 1.542607 3.116355 3.045706 4.595522 6.312440 7.290007 0.000000 3.847866 7.148375 6.284445 6.658647 6.461925 6.093994 6.188444 5.075445 7.561404 6.502572 6.036304 5.649642 2.604267 1.555540 8.744816 0.000000 3.473648 3.630553 3.631759 1.256239 1.403274 1.404623 2.983876 3.951671 4.202274 2.519185 2.513866 5.122471 4.723247 4.761995 4.279890 6.270502 0.000000 4.483827 7.995372 6.219852 7.444130 7.316832 6.506981 6.624123 5.459351 7.855176 7.251436 6.284619 6.132819 3.147967 2.580588 9.054605 1.549007 6.984479 0.000000 4.462877 7.430641 7.328889 7.676435 7.146889 7.177185 6.839568 5.558389 8.131822 7.027720 6.999106 5.720416 3.173671 2.582038 9.432193 1.549121 7.223377 2.553215 0.000000 2.120874 4.142032 2.555353 5.711072 4.352860 3.754921 2.163985 1.113073 2.813079 3.465900 2.547145 2.181583 2.664579 4.018757 4.198927 5.147514 4.552688 5.205704 5.739057 0.000000 4.056816 3.958655 2.694999 6.119552 4.551926 4.068660 2.169881 2.719549 1.105588 3.468403 2.749904 3.289455 5.051458 6.298096 2.180088 7.569078 4.891322 7.647520 8.171907 2.498977 0.000000 4.116321 2.622895 3.987562 6.067047 4.019029 4.519077 2.168503 2.824155 1.103512 2.692589 3.472664 2.769213 5.291444 6.525166 2.174862 7.876663 4.844149 8.268046 8.247868 3.237422 1.792666 0.000000 2.803637 2.425437 5.044062 6.093868 3.973759 5.060207 2.898935 2.193211 3.441193 2.806537 4.294336 1.101385 3.600795 4.787929 4.759572 5.959372 5.002346 6.679693 5.917899 3.108469 3.917692 2.919088 0.000000 2.756693 4.082364 5.007157 6.962675 5.160772 5.589110 3.576346 2.170063 4.123867 4.091928 4.631109 1.104522 2.837064 4.272517 5.639865 5.130298 5.865545 5.553379 5.002688 2.527218 4.130919 3.819858 1.795879 0.000000 3.460017 3.456116 4.595976 6.966274 4.934953 5.390436 2.947059 2.187231 2.824223 3.604544 4.245133 1.104152 4.102980 5.554310 4.303134 6.629438 5.751147 6.967158 6.696407 2.504559 2.843809 2.279875 1.789717 1.777494 0.000000 2.124978 5.009218 5.140466 6.349423 5.173899 5.307226 4.262019 2.829227 5.398015 4.646281 4.751274 2.904723 1.108845 2.192147 6.789958 2.862279 5.511663 3.511356 2.844969 3.110324 5.438799 5.445235 3.278362 2.284271 3.879368 0.000000 2.115296 5.526315 3.925739 6.059068 5.254060 4.574105 3.953677 2.661811 5.050727 4.810747 3.914923 3.446557 1.111173 2.200760 6.352588 2.918410 5.200091 2.873617 3.634529 2.354686 4.837110 5.424898 4.167917 3.089144 4.204378 1.802896 0.000000 2.587934 5.324698 5.543236 4.910395 4.529731 4.734223 4.834474 4.034650 6.333255 4.731460 4.887469 4.643203 2.150397 1.107565 7.383192 2.187505 4.530920 3.527876 2.800301 4.539978 6.637350 6.587189 4.631858 4.469520 5.724904 2.531917 3.091735 0.000000 2.632421 5.877059 4.515608 4.630645 4.709874 3.997705 4.636944 3.965345 6.105480 4.968578 4.166051 5.025592 2.153077 1.107372 7.060397 2.189744 4.248869 2.823909 3.528570 4.098255 6.211555 6.627250 5.328273 4.934404 5.976799 3.088752 2.506596 1.778804 0.000000 5.154206 4.282239 2.947044 5.048833 4.039729 3.352227 2.889553 4.300418 2.204631 3.567264 2.731362 5.205816 6.428879 7.281349 1.104980 8.722204 4.054050 8.932350 9.571562 4.360375 2.539987 3.105920 5.473864 6.188124 5.017906 7.060412 6.373639 7.454960 6.891239 0.000000 5.193865 3.083004 4.160365 4.979114 3.420777 3.882002 2.883597 4.361610 2.203801 2.811640 3.454338 4.888137 6.611801 7.470637 1.105543 8.982398 3.990835 9.461949 9.628095 4.817411 3.110088 2.535969 4.803550 5.979049 4.717506 7.057866 6.824172 7.401707 7.260657 1.795319 0.000000 5.917819 4.315265 4.258799 6.443438 4.945540 4.872364 3.548472 4.761004 2.182096 4.089712 4.041986 5.171214 7.176232 8.250154 1.104212 9.667467 5.377705 9.908379 10.300234 4.874388 2.515292 2.506432 5.369750 6.193473 4.659925 7.580060 7.144756 8.377597 8.058640 1.780817 1.780694 0.000000 4.559306 7.724169 6.876552 6.644486 6.783030 6.408034 6.853699 5.901248 8.302232 7.035521 6.575822 6.562395 3.509999 2.143413 9.381281 1.110317 6.464370 2.158582 2.156933 6.032759 8.377253 8.666257 6.779464 6.122604 7.576192 3.851751 3.882263 2.460831 2.444986 9.293527 9.546566 10.355788 0.000000 3.929408 2.497210 5.121386 2.531785 1.025073 3.277915 3.438754 4.305758 4.484110 2.077976 3.865129 4.918494 5.249204 5.396963 4.621387 6.896525 2.065253 7.904161 7.470010 5.247216 5.442430 4.674059 4.364651 5.720457 5.559134 5.688380 6.003350 4.817999 5.269335 4.853052 3.964775 5.617603 7.128783 0.000000 3.928312 5.123308 2.506276 2.529984 3.277562 1.024972 3.446488 4.270829 4.466083 3.870956 2.077844 5.743214 4.877359 4.927055 4.503110 6.269721 2.065949 6.540514 7.503978 4.364123 4.733510 5.414001 6.005548 6.374623 6.248926 5.885224 4.927682 5.133033 4.102956 3.847746 4.655775 5.515888 6.479504 4.106322 0.000000 5.558399 9.041881 7.282102 8.405882 8.366267 7.568421 7.725749 6.533116 8.945782 8.328352 7.380699 7.122875 4.189613 3.536240 10.156313 2.198666 8.017792 1.105606 2.814903 6.264638 8.713705 9.338194 7.653970 6.462820 7.947002 4.412591 3.930621 4.360661 3.795849 10.026885 10.566877 11.001015 2.477071 8.913090 7.554263 0.000000 4.308449 7.781099 5.957704 7.789331 7.375489 6.577419 6.328633 5.028521 7.412849 7.101290 6.119424 5.570474 2.913830 2.919706 8.702198 2.208579 7.164263 1.106447 2.811072 4.647172 7.101222 7.769008 6.236622 4.900665 6.302984 3.124230 2.385896 3.920121 3.298487 8.644116 9.193984 9.474566 3.095555 8.028801 6.699197 1.782322 0.000000 4.534149 8.065495 5.708487 7.011052 7.140764 6.014965 6.471161 5.495237 7.702026 7.182332 5.882553 6.409357 3.417233 2.790698 8.778656 2.206280 6.612723 1.106067 3.523311 5.152416 7.463412 8.251392 7.001773 5.984433 7.205178 4.063420 3.001192 3.799881 2.583257 8.526545 9.217553 9.650007 2.535918 7.792226 5.895222 1.788556 1.788570 0.000000 4.297973 7.198671 7.141842 8.028283 7.215866 7.266995 6.570914 5.149691 7.723596 6.880274 6.878234 5.112939 2.952538 2.929613 9.115219 2.210490 7.414711 2.807079 1.106446 5.260323 7.686076 7.758738 5.404214 4.260610 6.005530 2.340472 3.287625 3.274387 3.939665 9.329390 9.381365 9.904536 3.095216 7.604628 7.673472 3.160636 2.611131 3.826967 0.000000 5.542272 8.531721 8.278242 8.613649 8.211379 8.166937 7.918192 6.621712 9.199493 8.128307 8.016042 6.764910 4.212438 3.536260 10.505848 2.198283 8.229833 2.820547 1.105667 6.731651 9.194603 9.323014 6.981973 5.987904 7.709024 3.891914 4.537740 3.774826 4.358676 10.618007 10.720954 11.367951 2.470082 8.515648 8.424085 2.630889 3.178000 3.838354 1.781543 0.000000 4.488805 7.067541 7.632420 7.423442 6.830716 7.198572 6.834954 5.652361 8.169312 6.780012 7.125584 5.705562 3.448530 2.787580 9.426234 2.206004 7.032675 3.522963 1.106076 6.036915 8.352495 8.205311 5.693532 5.070892 6.738242 3.028775 4.175986 2.551025 3.785296 9.634407 9.498225 10.319724 2.537567 7.010917 7.608495 3.836940 3.826091 4.382373 1.788960 1.788177 0.000000 C13H22N2O4 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 0 248.15009999999984 AuxInfo=1/0/N:15,18,19,12,9,14,13,16,8,10,11,17,7,5,6,2,3,4,1/E:(2,3)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:41OO1O1O1NNCCCC3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s1;s13;s9;s14;s4s5s6;s16;s16;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s5;s6;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5412979 0.2208025 0.2018391 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= 12561 NPrTT= 63300 LenC2= 11244 LenP2D= 35796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.26D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -917.301020743021 -916.887409777008 0.413610966013 -917.633220882552 -0.745811105543 -917.848938905956 -0.215718023404 -917.863378517270 -0.014439611314 -917.871732985069 -0.008354467799 -917.872074576798 -0.000341591729 -917.872124105542 -0.000049528744 -917.872133846594 -0.000009741052 -917.872351457415 -0.000217610821 -917.872351328690 0.000000128725 -917.872351762427 -0.000000433737 -917.872352062826 -0.000000300399 -917.872352206000 -0.000000143174 -917.872352207372 -0.000000001372 -917.872352207405 -0.000000000033 -917.872352207435 -0.000000000030 -917.872352207419 0.000000000016 -917.872352207 18 9.134839262574e+02 -5.283570739920e+03 1.881685386344e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676648. IVT= 186568 IEndB= 186568 NGot= 4160749568 MDV= 3782561741 LenX= 3782561741 LenY= 3782506544 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502075. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.72D+02 9.28D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.05D+02 1.66D+00. 123 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 4.95D-01 9.20D-02. 123 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 4.68D-04 2.76D-03. 65 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 9.14D-08 2.37D-05. 6 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 6.22D-12 2.60D-07. 1 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.20D-15 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 564 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.541 5.605 175.841 1.845 -1.727 151.673 223.001 13.612 337.412 14.106 -10.311 291.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2532.100S 2017-05-12T20:43:46.000+02:00 -18.77276 -18.77137 -18.76994 -18.76974 -14.06829 -14.06741 -10.06749 -10.03803 -10.03789 -9.97446 -9.95743 -9.94630 -9.91564 -9.90859 -9.89487 -9.89458 -9.89368 -9.88516 -9.88492 -1.00947 -0.98221 -0.98046 -0.94094 -0.89422 -0.85858 -0.77133 -0.73538 -0.69551 -0.66895 -0.65376 -0.63194 -0.61610 -0.60912 -0.58740 -0.58004 -0.55172 -0.52791 -0.51085 -0.49517 -0.46792 -0.45539 -0.44844 -0.42884 -0.41896 -0.40971 -0.40423 -0.40409 -0.39612 -0.38539 -0.38390 -0.37856 -0.37172 -0.36499 -0.35904 -0.35322 -0.34968 -0.34432 -0.33783 -0.33143 -0.32053 -0.31118 -0.31068 -0.30787 -0.28925 -0.28532 -0.28440 -0.26985 -0.26527 -0.26119 -0.25971 -0.24534 -0.22241 -0.21815 -0.09380 -0.05647 -0.00316 0.04391 0.04787 0.06523 0.07255 0.07606 0.08640 0.09630 0.09906 0.10251 0.11728 0.11914 0.12065 0.12534 0.12881 0.12992 0.14114 0.14407 0.14476 0.14647 0.14893 0.15397 0.16062 0.16275 0.16677 0.17215 0.17736 0.18186 0.18248 0.18601 0.19187 0.19749 0.20086 0.20813 0.21438 0.21920 0.22065 0.23474 0.24304 0.24738 0.26346 0.26796 0.27629 0.28096 0.28658 0.29469 0.30354 0.30661 0.31123 0.31269 0.32235 0.33131 0.34189 0.34304 0.35045 0.35556 0.36596 0.38170 0.38571 0.39685 0.40968 0.41484 0.42010 0.43272 0.43694 0.44178 0.45013 0.45311 0.46042 0.46894 0.47205 0.47861 0.48721 0.50074 0.51949 0.52887 0.52966 0.54036 0.55649 0.57059 0.57630 0.59455 0.60784 0.63077 0.67710 0.68891 0.70154 0.72411 0.76379 0.77323 0.79165 0.81144 0.82053 0.83104 0.83562 0.84853 0.85556 0.88101 0.88398 0.91530 0.93067 0.93435 0.94269 0.94525 0.96530 0.97926 0.98200 1.01094 1.01829 1.02852 1.03760 1.04507 1.05352 1.07293 1.07865 1.09274 1.09679 1.11147 1.12641 1.13314 1.15322 1.16149 1.18630 1.18692 1.19705 1.20776 1.22071 1.24881 1.27706 1.28552 1.31957 1.33813 1.36161 1.40307 1.41927 1.52367 1.62924 1.69357 1.78070 1.82839 22.32231 22.41043 22.48009 22.49088 22.55217 22.57875 22.59718 22.62445 22.63785 22.65086 22.65142 22.66059 22.67190 31.45019 31.46292 41.50919 41.52891 41.57052 41.57406 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 O O O O N N 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 -0.306608 -0.229605 -0.227674 -0.226917 -0.363742 -0.361077 0.088535 0.008772 -0.438456 0.171960 0.165912 -0.745591 -0.267383 -0.416840 -0.712614 -0.034033 0.164800 -0.709775 -0.709808 0.228585 0.229357 0.246425 0.272577 0.217192 0.228866 0.206455 0.204079 0.214005 0.211177 0.233547 0.228014 0.225760 0.207669 0.361368 0.360562 0.214058 0.206026 0.217738 0.203995 0.215120 0.217569 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 O O O O N N C C C C C C C C C C C C C -0.306608 -0.229605 -0.227674 -0.226917 -0.002374 -0.000515 0.088535 0.237357 0.037327 0.171960 0.165912 -0.026956 0.143151 0.008342 -0.025292 0.173636 0.164800 -0.071953 -0.073124 0.00000 6.14458576e-01 -7.64426047e-01 2.34102306e-01 1.67541296e+02 5.60459316e+00 1.75841226e+02 1.84513599e+00 -1.72665469e+00 1.51672998e+02 -18.1871 -5.5539 -0.0004 -0.0001 0.0004 9.5675 17.1696 24.6891 31.2075 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3467 24.5900 31.1381 56.8381 67.8463 91.1838 95.4387 122.1292 123.8827 152.9646 157.9994 168.2218 187.0403 205.5548 216.9070 222.7817 229.2323 257.5943 296.9024 306.3548 321.5983 338.9493 357.0445 359.7328 370.9793 389.9632 438.3232 476.9587 484.1489 500.6584 550.2615 590.4213 634.2866 648.2213 679.5825 710.5759 726.6889 752.6121 779.2518 781.4274 784.7130 787.9627 836.8019 913.2936 926.8623 940.6210 952.5062 960.3045 965.3349 987.0346 990.6848 996.4831 1018.9982 1056.4320 1083.4387 1093.4972 1112.7436 1134.2406 1146.7101 1151.8074 1161.1288 1193.6210 1208.6085 1225.0063 1273.0681 1282.6364 1287.4223 1304.9085 1314.7575 1331.2749 1332.7472 1344.4554 1348.1726 1374.7583 1377.0857 1377.7327 1379.8268 1386.0431 1395.2576 1397.6570 1399.3351 1454.3230 1462.9753 1466.4647 1467.0735 1475.3404 1477.1545 1481.1021 1485.4291 1486.7222 1488.6324 1492.2480 1611.4614 1648.6198 1677.9779 2941.4477 2949.5697 2965.5682 2970.8694 2974.9405 2983.6093 2989.9457 2996.1578 3000.5128 3013.8905 3049.0702 3063.0305 3066.9872 3070.3511 3071.1127 3073.7580 3081.9967 3083.5767 3092.8216 3115.5526 3523.3726 3525.2089 2.7541 4.7339 7.6262 3.9865 3.4236 1.8672 2.5024 2.4553 4.3431 5.0807 3.7800 7.2732 3.1802 1.2332 1.3351 1.3818 3.3751 1.0574 2.0071 2.5162 3.9136 3.4198 2.2219 8.2861 4.1081 4.0289 4.2314 3.3660 7.7604 4.1803 2.7264 7.9676 3.4439 2.6193 2.2805 5.3925 3.4074 1.7551 1.4571 2.3127 1.6371 1.4524 3.2472 1.1837 1.8169 2.6303 1.3043 3.1514 2.0612 2.7592 1.7258 3.3059 2.1242 2.3865 1.8311 3.4725 2.4678 2.1271 2.0676 2.4603 2.5794 1.8971 1.2343 3.6868 1.2772 1.1426 1.5299 2.1732 1.3229 1.4037 1.4520 1.3222 1.6412 7.0444 1.2120 1.5657 2.2172 1.4505 1.2155 1.2346 1.2112 1.0794 1.0772 1.0464 1.0628 1.0456 1.0542 1.0491 1.0663 1.0419 1.0527 1.0674 6.6462 8.4927 5.3838 1.0570 1.0836 1.0800 1.0356 1.0361 1.0362 1.0641 1.0652 1.0715 1.0602 1.1040 1.0995 1.1003 1.0998 1.0987 1.0991 1.0981 1.0989 1.1026 1.1000 1.0758 1.0779 0.0002 0.0017 0.0044 0.0076 0.0093 0.0091 0.0134 0.0216 0.0393 0.0700 0.0556 0.1213 0.0655 0.0307 0.0370 0.0404 0.1045 0.0413 0.1042 0.1391 0.2385 0.2315 0.1669 0.6318 0.3331 0.3610 0.4790 0.4512 1.0717 0.6174 0.4864 1.6364 0.8163 0.6485 0.6205 1.6042 1.0602 0.5857 0.5213 0.8320 0.5939 0.5313 1.3397 0.5817 0.9196 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