Gaussian 09 GINC-KIMIK2020 CBGUSER 000065718 EM64L-G09RevD.01 29-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 407.11969999999974 0 1 AuxInfo=1/0/N:23,21,15,16,27,28,18,19,24,25,11,13,10,12,26,17,22,20,14,1,2,8,9,5,6,7,3,4/E:(3,4)(5,6)(7,8)(9,10)(20,21)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.3,24.1,25.1,26.1/rA:48ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s8;s10;s3s11;s5s8;s12;s12;s4;s15s17;s16s17;s1s2s14;s3;s4;s21;s22;s22;s9;s24s26;s25s26;s10;s10;s11;s11;s13;s13;s15;s16;s18;s19;s20;s21;s21;s23;s23;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5181.inp" -scrdir="/scratch/" chk=000065718.chk nprocshared=4 mem=7GB #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 000065718 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 35 35 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 27 28 20 20 13 21 17 22 14 9 9 10 11 14 26 12 29 30 13 31 32 15 16 33 34 20 18 35 19 36 18 19 37 38 39 23 40 41 24 25 42 43 44 27 45 28 46 27 28 47 48 1.7718 1.7787 1.4217 1.421 1.361 1.3849 1.2355 1.2548 1.2547 1.4595 1.4572 1.3988 1.4202 1.5013 1.0971 1.0895 1.5178 1.0965 1.0939 1.3949 1.3949 1.0961 1.096 1.5178 1.3948 1.0866 1.3946 1.0866 1.395 1.395 1.0865 1.0868 1.0885 1.5139 1.0957 1.0958 1.3949 1.395 1.0935 1.0951 1.0951 1.3948 1.0868 1.3948 1.0866 1.395 1.3949 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 13 17 10 10 11 6 6 7 8 8 8 12 12 29 8 8 8 13 13 31 10 10 15 3 3 3 11 11 33 5 5 8 12 12 18 12 12 19 4 4 18 15 15 17 16 16 17 1 1 1 2 2 14 3 3 3 23 23 40 4 4 24 21 21 21 42 42 43 22 22 27 22 22 28 9 9 27 24 24 26 25 25 26 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 21 22 11 14 14 7 26 26 12 29 30 29 30 30 13 31 32 31 32 32 15 16 16 11 33 34 33 34 34 8 20 20 18 35 35 19 36 36 18 19 19 17 37 37 17 38 38 2 14 39 14 39 39 23 40 41 40 41 41 24 25 25 42 43 44 43 44 44 27 45 45 28 46 46 27 28 28 26 47 47 26 48 48 111.5185 117.6978 115.5868 124.7665 119.6086 122.0459 118.975 118.9791 111.9784 106.4226 113.9328 110.146 108.7499 105.356 111.5558 108.1936 111.0511 108.712 110.2525 106.914 119.9735 120.0348 119.9917 109.3987 109.5349 109.4688 109.3778 110.5132 108.5294 122.9019 120.2621 116.8356 120.0079 120.7901 119.2019 120.011 121.2221 118.7588 120.0088 119.9899 120.0013 119.9936 119.6856 120.3208 119.9944 118.4013 121.5855 110.4309 107.6371 105.4776 108.895 110.3107 114.003 109.0079 109.7825 109.7649 109.6772 109.6375 108.9594 119.9917 120.0005 120.0079 110.9667 110.6055 110.592 108.8426 108.8559 106.8638 119.9911 121.511 118.4838 119.994 120.2709 119.7351 119.9849 120.0143 120.0008 120.0041 117.9755 122.0198 120.0022 117.9666 122.0313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 21 21 21 13 13 13 22 22 17 17 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 6 6 7 7 8 8 29 29 30 30 8 8 8 31 31 31 32 32 32 10 10 16 16 10 10 15 15 5 5 5 8 8 8 12 12 35 35 12 12 36 36 4 4 19 19 4 4 18 18 3 3 3 40 40 40 41 41 41 4 4 25 25 4 4 24 24 22 22 45 45 22 22 46 46 9 9 28 28 9 9 27 27 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 13 13 13 21 21 21 17 17 22 22 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 26 26 26 26 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 20 20 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 11 33 34 23 40 41 18 19 24 25 12 29 30 12 29 30 13 31 32 13 31 32 5 20 5 20 27 28 27 28 15 16 15 16 15 16 3 33 34 3 33 34 3 33 34 18 35 18 35 19 36 19 36 1 2 39 1 2 39 17 37 17 37 17 38 17 38 15 37 15 37 16 38 16 38 42 43 44 42 43 44 42 43 44 27 45 27 45 28 46 28 46 26 47 26 47 26 48 26 48 24 47 24 47 25 48 25 48 -179.9931 60.1267 -58.7598 179.9976 -59.845 59.8994 135.0254 -45.0031 -44.9996 135.0458 64.2808 -56.1275 -171.7769 -117.9838 121.6079 5.9585 87.8563 -152.6111 -35.569 -90.0041 29.5286 146.5706 -179.9984 0.2246 -2.3476 177.8754 0.0007 179.9936 179.9829 -0.0243 -135.0123 44.9964 -16.7957 163.213 98.1913 -81.8 58.4911 178.4677 -62.1077 -60.7342 59.2424 178.667 -177.6313 -57.6547 61.7699 179.9977 -0.0635 -0.011 179.9278 179.9962 1.0407 0.0049 -178.9506 -28.2918 91.4426 -144.9139 151.4914 -88.7742 34.8693 0.0091 -179.9902 -179.9307 0.0701 0.0032 -178.4437 178.9843 0.5374 179.9705 -0.0303 -0.001 179.9982 -179.9766 -1.5804 -0.0052 178.391 -179.9268 59.1702 -59.0162 59.8508 -61.0522 -179.2385 -59.75 179.347 61.1606 -179.9586 -1.3432 -0.0039 178.6115 179.9578 -0.0569 0.0032 179.9885 -0.0032 179.7118 -178.6602 1.0548 0.0047 179.9941 -179.9807 0.0087 -179.9961 0.3007 0.011 -179.6921 179.9954 0.0064 -0.0118 179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118016 LenC2= 17494 LenP2D= 52241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.81D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00323 0.00441 0.00493 0.00617 0.00857 0.00923 0.00979 0.01017 0.01423 0.01538 0.01833 0.01939 0.02032 0.02146 0.02152 0.02153 0.02156 0.02157 0.02158 0.02159 0.02161 0.02163 0.02172 0.02188 0.02220 0.02278 0.02499 0.02613 0.02939 0.03264 0.04492 0.04972 0.05458 0.05494 0.05625 0.05774 0.05901 0.06078 0.06209 0.06838 0.07203 0.07507 0.09586 0.09826 0.09869 0.10876 0.11215 0.11452 0.12964 0.13287 0.13737 0.14356 0.15064 0.15738 0.15887 0.15970 0.15980 0.15997 0.16008 0.16015 0.16034 0.16055 0.16185 0.16439 0.20588 0.21734 0.21879 0.22030 0.22139 0.22901 0.23088 0.23414 0.23619 0.23924 0.24252 0.24574 0.24795 0.25000 0.25075 0.25103 0.25348 0.25467 0.26103 0.26811 0.27425 0.28406 0.29082 0.30184 0.31077 0.32257 0.33186 0.33492 0.34053 0.34123 0.34169 0.34192 0.34225 0.34244 0.34404 0.34543 0.34741 0.34979 0.35127 0.35163 0.35166 0.35201 0.35213 0.35217 0.35271 0.35433 0.36061 0.36533 0.36953 0.39828 0.41536 0.41691 0.42249 0.42393 0.42625 0.42663 0.43887 0.45779 0.46234 0.46421 0.46441 0.46518 0.46551 0.46708 0.47767 0.49289 0.50421 0.51678 0.56939 0.62947 0.78520 0.81517 0.90021 RFO step: Lambda=-8.52256641D-09. 1 2 0.00094608 0.00000081 0.00000015 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.47200 3.58341 2.77887 2.78752 2.69434 2.65131 2.39081 2.44533 2.44420 2.81811 2.81241 2.62773 2.78810 2.88875 2.08612 2.09220 2.89631 2.08501 2.08871 2.67849 2.68169 2.10261 2.09394 2.91629 2.66969 2.07283 2.66318 2.07319 2.66068 2.67215 2.06673 2.06953 2.07113 2.88786 2.10169 2.10163 2.68196 2.67928 2.08805 2.08540 2.08687 2.65642 2.06595 2.65161 2.06603 2.67047 2.67444 2.06557 2.06520 1.95662 2.11677 2.08486 2.17892 2.01023 2.16214 2.06061 2.06044 2.02287 1.84464 1.91407 1.89439 1.91212 1.86873 1.99996 1.89175 1.88544 1.90483 1.87729 1.90276 2.09447 2.10893 2.07928 1.89602 1.91450 1.93663 1.89498 1.92962 1.89167 2.13026 2.12550 2.02730 2.10975 2.09187 2.08157 2.10395 2.07447 2.10474 2.03647 2.12588 2.11677 2.07553 2.12261 2.08498 2.08095 2.10468 2.09751 1.92487 1.94498 1.86748 1.89405 1.83076 1.99816 1.88582 1.90548 1.91298 1.93452 1.94136 1.88353 2.15939 2.01065 2.11186 1.92414 1.93025 1.93651 1.89281 1.88892 1.88996 2.08172 2.10385 2.09748 2.08970 2.07341 2.12007 2.07915 2.08106 2.12296 2.08312 2.11894 2.08111 2.07694 2.12222 2.08402 3.03831 0.96944 -1.12016 -3.12629 -1.02091 1.03878 2.33312 -0.90415 -0.34867 2.84707 2.11901 0.02048 -1.98840 -1.17501 3.00964 1.00076 -1.88708 0.24478 2.30415 1.39265 -2.75867 -0.69930 -3.08274 0.04203 -0.08777 3.03700 0.01244 -3.13367 -3.12928 0.00780 2.30081 -0.87537 -1.91097 1.19604 0.12403 -3.05215 1.25653 -2.94552 -0.87248 -0.86821 1.21293 -2.99721 -2.93018 -0.84904 1.22400 3.09730 -0.04250 -0.01029 3.13308 -3.10657 0.02746 0.00074 3.13477 -0.38644 1.73637 -2.50875 2.77192 -1.38846 0.64961 0.00607 3.13485 -3.13729 -0.00852 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0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00006 0.00008 0.00013 -0.00016 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00005 -0.00005 -0.00001 0.00003 0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00003 0.00001 -0.00005 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00004 0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00018 -0.00019 -0.00014 0.00025 0.00021 0.00021 -0.00165 -0.00167 0.00114 0.00103 0.00028 0.00032 0.00027 0.00017 0.00021 0.00015 0.00026 0.00030 0.00033 0.00037 0.00040 0.00043 -0.00013 -0.00020 -0.00025 -0.00032 -0.00010 -0.00008 -0.00011 -0.00010 0.00021 0.00027 0.00019 0.00024 0.00019 0.00025 -0.00035 -0.00034 -0.00039 -0.00037 -0.00036 -0.00041 -0.00040 -0.00039 -0.00044 0.00011 0.00012 0.00006 0.00006 -0.00012 -0.00013 -0.00007 -0.00008 -0.00009 -0.00011 -0.00017 -0.00002 -0.00004 -0.00010 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00010 -0.00006 -0.00007 -0.00004 0.00007 0.00010 0.00006 0.00008 -0.00029 -0.00026 -0.00026 -0.00030 -0.00027 -0.00027 -0.00026 -0.00022 -0.00023 -0.00009 -0.00005 0.00003 0.00006 0.00008 0.00009 -0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00004 0.00002 0.00001 0.00004 0.00002 3.47195 3.58349 2.77884 2.78751 2.69438 2.65131 2.39081 2.44534 2.44420 2.81806 2.81241 2.62776 2.78809 2.88880 2.08612 2.09221 2.89627 2.08501 2.08871 2.67849 2.68171 2.10264 2.09395 2.91626 2.66971 2.07283 2.66317 2.07321 2.66067 2.67214 2.06674 2.06953 2.07113 2.88786 2.10171 2.10163 2.68196 2.67930 2.08804 2.08541 2.08687 2.65643 2.06595 2.65160 2.06603 2.67047 2.67445 2.06557 2.06520 1.95666 2.11668 2.08481 2.17894 2.01025 2.16214 2.06061 2.06044 2.02286 1.84464 1.91411 1.89437 1.91209 1.86876 1.99993 1.89176 1.88544 1.90487 1.87727 1.90278 2.09442 2.10896 2.07930 1.89604 1.91450 1.93665 1.89498 1.92962 1.89163 2.13026 2.12551 2.02729 2.10974 2.09187 2.08158 2.10393 2.07441 2.10482 2.03660 2.12572 2.11680 2.07551 2.12260 2.08500 2.08096 2.10472 2.09746 1.92487 1.94502 1.86752 1.89401 1.83073 1.99818 1.88584 1.90550 1.91299 1.93447 1.94137 1.88351 2.15941 2.01062 2.11187 1.92411 1.93021 1.93658 1.89281 1.88892 1.88995 2.08172 2.10385 2.09748 2.08970 2.07341 2.12007 2.07916 2.08106 2.12296 2.08313 2.11894 2.08110 2.07695 2.12223 2.08401 3.03813 0.96926 -1.12030 -3.12605 -1.02071 1.03899 2.33146 -0.90582 -0.34753 2.84810 2.11930 0.02080 -1.98813 -1.17484 3.00984 1.00092 -1.88682 0.24508 2.30448 1.39302 -2.75827 -0.69887 -3.08287 0.04183 -0.08802 3.03668 0.01234 -3.13375 -3.12939 0.00770 2.30102 -0.87510 -1.91078 1.19628 0.12422 -3.05190 1.25618 -2.94586 -0.87286 -0.86858 1.21257 -2.99762 -2.93058 -0.84943 1.22357 3.09742 -0.04239 -0.01024 3.13315 -3.10669 0.02733 0.00067 3.13469 -0.38654 1.73626 -2.50892 2.77190 -1.38849 0.64951 0.00608 3.13482 -3.13729 -0.00855 0.01276 -3.11822 -3.12113 0.03108 3.05418 -0.07484 0.00776 -3.12127 -3.05867 0.07235 -0.01713 3.11389 3.12461 1.03148 -1.06620 1.03746 -1.05567 3.12983 -1.05811 3.13194 1.03426 -3.09114 0.03275 -0.00659 3.11729 3.09700 -0.04409 0.00784 -3.13325 -0.00179 3.13325 -3.12574 0.00930 -0.00064 3.13769 3.14043 -0.00441 -3.13712 0.01088 0.00908 -3.12610 3.13837 -0.00004 -0.00784 3.13693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.003981 0.000946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.024895e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 27 28 20 20 13 21 17 22 14 9 9 10 11 14 26 12 29 30 13 31 32 15 16 33 34 20 18 35 19 36 18 19 37 38 39 23 40 41 24 25 42 43 44 27 45 28 46 27 28 47 48 1.8373 1.8963 1.4705 1.4751 1.4258 1.403 1.2652 1.294 1.2934 1.4913 1.4883 1.3905 1.4754 1.5287 1.1039 1.1071 1.5327 1.1033 1.1053 1.4174 1.4191 1.1127 1.1081 1.5432 1.4127 1.0969 1.4093 1.0971 1.408 1.414 1.0937 1.0951 1.096 1.5282 1.1122 1.1121 1.4192 1.4178 1.1049 1.1035 1.1043 1.4057 1.0933 1.4032 1.0933 1.4132 1.4153 1.0931 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 13 17 10 10 11 6 6 7 8 8 8 12 12 29 8 8 8 13 13 31 10 10 15 3 3 3 11 11 33 5 5 8 12 12 18 12 12 19 4 4 18 15 15 17 16 16 17 1 1 1 2 2 14 3 3 3 23 23 40 4 4 24 21 21 21 42 42 43 22 22 27 22 22 28 9 9 27 24 24 26 25 25 26 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 21 22 11 14 14 7 26 26 12 29 30 29 30 30 13 31 32 31 32 32 15 16 16 11 33 34 33 34 34 8 20 20 18 35 35 19 36 36 18 19 19 17 37 37 17 38 38 2 14 39 14 39 39 23 40 41 40 41 41 24 25 25 42 43 44 43 44 44 27 45 45 28 46 46 27 28 28 26 47 47 26 48 48 112.1062 121.282 119.4536 124.8429 115.1777 123.8815 118.0642 118.0544 115.9021 105.6902 109.6684 108.5407 109.5562 107.0703 114.5894 108.3892 108.028 109.1388 107.561 109.0204 120.004 120.8329 119.1339 108.6337 109.693 110.9609 108.5746 110.5589 108.3848 122.0547 121.7824 116.1556 120.8797 119.8552 119.265 120.5476 118.8583 120.5927 116.6811 121.8037 121.2821 118.9191 121.6165 119.4604 119.2297 120.589 120.1784 110.2872 111.4394 106.999 108.5213 104.8947 114.4864 108.0498 109.1757 109.6057 110.8401 111.2315 107.9181 123.7238 115.2017 121.0008 110.245 110.595 110.9541 108.4498 108.2269 108.287 119.274 120.5415 120.1766 119.7311 118.7977 121.4712 119.1266 119.236 121.6369 119.3541 121.4063 119.2386 119.0 121.5944 119.4053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 21 21 21 13 13 13 22 22 17 17 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 6 6 7 7 8 8 29 29 30 30 8 8 8 31 31 31 32 32 32 10 10 16 16 10 10 15 15 5 5 5 8 8 8 12 12 35 35 12 12 36 36 4 4 19 19 4 4 18 18 3 3 3 40 40 40 41 41 41 4 4 25 25 4 4 24 24 22 22 45 45 22 22 46 46 9 9 28 28 9 9 27 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 13 13 13 21 21 21 17 17 22 22 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 26 26 26 26 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 20 20 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 11 33 34 23 40 41 18 19 24 25 12 29 30 12 29 30 13 31 32 13 31 32 5 20 5 20 27 28 27 28 15 16 15 16 15 16 3 33 34 3 33 34 3 33 34 18 35 18 35 19 36 19 36 1 2 39 1 2 39 17 37 17 37 17 38 17 38 15 37 15 37 16 38 16 38 42 43 44 42 43 44 42 43 44 27 45 27 45 28 46 28 46 26 47 26 47 26 48 26 48 24 47 24 47 25 48 25 174.0821 55.5448 -64.1803 -179.1235 -58.494 59.5175 133.6777 -51.8039 -19.9774 163.125 121.4106 1.1733 -113.9268 -67.3232 172.4395 57.3394 -108.122 14.0248 132.0183 79.793 -158.0602 -40.0667 -176.6281 2.4083 -5.029 174.0074 0.7126 -179.5461 -179.2944 0.4468 131.8266 -50.1547 -109.4903 68.5283 7.1062 -174.8751 71.9936 -168.7659 -49.9892 -49.7447 69.4958 -171.7275 -167.8869 -48.6465 70.1302 177.4624 -2.4354 -0.5898 179.5124 -177.9934 1.5732 0.0423 179.6089 -22.1415 99.4866 -143.7407 158.8193 -79.5527 37.22 0.3479 179.6135 -179.7537 -0.4881 0.7303 -178.6602 -178.8287 1.7808 174.9973 -4.2844 0.4483 -178.8335 -175.2531 4.1399 -0.985 178.4081 179.0435 59.1139 -61.074 59.4593 -60.4703 179.3418 -60.6107 179.4597 59.2718 -177.1043 1.8791 -0.3793 178.6041 177.4404 -2.5311 0.4506 -179.5209 -0.1024 179.5218 -179.0896 0.5346 -0.0364 179.7765 179.9343 -0.2528 -179.743 0.6246 0.5222 -179.1102 179.8141 -0.003 -0.4514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.11969999999974 AuxInfo=1/0/N:23,21,15,16,27,28,18,19,24,25,11,13,10,12,26,17,22,20,14,1,2,8,9,5,6,7,3,4/E:(3,4)(5,6)(7,8)(9,10)(20,21)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.3,24.1,25.1,26.1/rA:48ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s8;s10;s3s11;s5s8;s12;s12;s4;s15s17;s16s17;s1s2s14;s3;s4;s21;s22;s22;s9;s24s26;s25s26;s10;s10;s11;s11;s13;s13;s15;s16;s18;s19;s20;s21;s21;s23;s23;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.916062 0.000000 5.429156 4.276981 0.000000 8.611644 8.969422 8.721098 0.000000 2.825660 3.382325 2.956588 8.099965 0.000000 11.355854 12.684685 11.065200 6.298709 10.193802 0.000000 11.892269 13.394066 12.403664 6.299164 11.213028 2.195301 0.000000 3.915114 3.424462 2.848336 6.344698 2.315301 9.557321 10.504398 0.000000 11.168011 12.524991 11.294949 5.594698 10.272053 1.254768 1.254682 9.508913 0.000000 4.555395 3.629098 3.870411 5.652071 3.663777 9.821731 10.583512 1.459454 9.626424 0.000000 5.072466 4.668344 2.399637 6.395323 2.799730 8.917848 10.126588 1.457240 9.035442 2.467907 0.000000 5.357539 4.980888 4.997090 4.150725 4.588065 8.668554 9.303798 2.454415 8.374413 1.501346 3.017248 0.000000 5.914338 4.880386 1.421660 7.559015 3.467496 10.055839 11.404498 2.460198 10.265385 3.253239 1.517812 4.088694 0.000000 2.659447 2.686244 3.068091 7.319168 1.235501 10.171278 11.057896 1.398792 10.127676 2.532757 2.468680 3.564644 3.285490 0.000000 6.709606 6.037666 5.786552 3.658494 5.870025 8.769558 9.371432 3.624470 8.433138 2.508426 3.891896 1.394870 4.689677 4.856460 0.000000 5.076168 5.474259 5.632834 3.658252 4.552048 7.717638 8.224467 2.918507 7.361653 2.509253 3.442156 1.394932 4.809179 3.696445 2.415939 0.000000 7.447174 7.642674 7.450355 1.361004 6.870354 6.892408 7.159187 5.023327 6.343086 4.291067 5.164885 2.789721 6.331335 6.031139 2.415908 2.415830 0.000000 7.641866 7.297524 6.982228 2.386912 6.894408 7.942744 8.376898 4.768794 7.494756 3.790992 4.892083 2.415993 5.803120 5.951400 1.394768 2.789713 1.394972 0.000000 6.256463 6.838532 6.855321 2.386705 5.813314 6.763479 7.070420 4.256909 6.264824 3.791457 4.542425 2.415977 5.900108 5.049336 2.789747 1.394643 1.394996 2.416199 0.000000 1.771832 1.778695 4.271437 7.690685 2.391687 11.080289 11.724657 2.485379 10.894007 2.920339 3.838081 3.967413 4.580291 1.517779 5.246211 4.080231 6.412362 6.341294 5.416191 0.000000 6.584013 5.049123 1.420976 9.866198 4.245729 12.196804 13.628638 4.167791 12.486628 4.984926 3.683750 6.154109 2.349952 4.387223 6.767901 6.930364 8.604823 7.992985 8.130983 5.427319 0.000000 8.990972 9.671134 9.109125 1.384865 8.345708 4.940973 4.941342 6.843848 4.209833 6.414291 6.719477 4.948836 7.952805 7.737136 4.673804 4.201377 2.349964 3.515845 2.858146 8.248989 10.295994 0.000000 6.532878 5.013353 2.390022 11.078356 4.471028 13.285154 14.692392 5.011730 13.583046 5.923998 4.785217 7.220756 3.676352 4.820897 7.975193 7.905785 9.786961 9.242547 9.182662 5.649433 1.513859 11.497172 0.000000 8.958594 9.636235 8.490640 2.407269 7.911806 4.121496 4.721629 6.527990 3.714330 6.335450 6.127025 4.978160 7.301518 7.456010 4.797121 4.274464 2.867528 3.838414 3.161168 8.207276 9.640514 1.394920 10.871900 0.000000 9.694444 10.640250 10.327703 2.407448 9.306485 4.721556 4.122062 7.970166 3.714467 7.565809 7.929308 6.110863 9.228417 8.735371 5.918004 5.211583 3.513299 4.746011 3.829218 9.139518 11.560050 1.395004 12.709391 2.416241 0.000000 10.293672 11.469407 10.419825 4.174528 9.458211 2.306038 2.306014 8.471030 1.420170 8.445513 8.085263 7.125600 9.338491 9.176266 7.108817 6.156779 4.956145 6.118111 4.980212 9.881235 11.624224 2.789663 12.763019 2.416073 2.415956 0.000000 9.634203 10.576660 9.213576 3.680885 8.514735 2.727417 3.569833 7.421257 2.437821 7.431682 6.902964 6.158223 8.080402 8.231818 6.112094 5.328995 4.212237 5.221900 4.278967 9.064007 10.368121 2.415882 11.556560 1.394825 2.789813 1.394959 0.000000 10.321972 11.498803 10.929697 3.681027 9.824121 3.570035 2.728014 8.716807 2.438101 8.504848 8.543001 7.105180 9.856084 9.406184 7.026195 6.106339 4.675831 5.921066 4.793683 9.915988 12.173353 2.415976 13.299688 2.789907 1.394810 1.394865 2.416069 0.000000 5.389893 3.926244 3.640410 6.116990 4.244551 10.386869 11.250964 2.058882 10.243425 1.097099 2.654847 2.142954 2.929029 3.207208 2.602722 3.397622 4.780895 3.988225 4.547030 3.665267 4.516389 6.949528 5.574790 6.811928 8.183810 9.047871 7.949000 9.151924 0.000000 4.140393 3.032313 4.483963 6.090245 3.937060 10.567324 11.167761 2.146435 10.283949 1.089527 3.422705 2.119599 4.124713 2.705707 3.061733 2.944256 4.754592 4.293124 4.210023 2.480437 5.537831 6.946538 6.282193 7.043607 7.998181 9.077475 8.166127 9.002407 1.738900 0.000000 4.940370 5.064079 2.645558 6.783261 2.426444 8.528342 9.817859 2.079333 8.734911 3.340237 1.096490 3.765826 2.138661 2.561858 4.746788 3.824970 5.637111 5.597270 4.840148 4.052271 3.969466 6.904763 4.891173 6.197588 8.027914 7.917339 6.776050 8.482372 3.696996 4.196119 0.000000 5.818111 5.489885 3.348432 5.499728 3.763940 8.152621 9.360071 2.113143 8.244213 2.596445 1.093906 2.598547 2.156355 3.324400 3.219744 3.022505 4.329526 4.045055 3.889900 4.561907 4.495217 5.809647 5.730538 5.176484 7.075748 7.243324 6.012751 7.708566 2.746110 3.664495 1.759787 0.000000 6.818366 5.947030 2.065109 7.835050 4.201795 9.774863 11.288109 3.398421 10.103990 4.187769 2.146903 4.790893 1.096100 4.211573 5.244927 5.423552 6.707124 6.206805 6.358494 5.590021 2.605296 8.101338 3.994726 7.290002 9.392638 9.264647 7.952720 9.915697 3.843143 5.132428 2.456994 2.468852 0.000000 6.342202 4.876025 2.064203 7.472721 4.203093 10.562460 11.833564 2.743942 10.698533 3.039034 2.161205 3.922269 1.095989 3.749075 4.279926 4.914173 6.227107 5.478401 5.987030 4.809197 2.593454 8.032398 3.986876 7.492671 9.352389 9.677487 8.408793 10.101130 2.369046 3.861795 3.056574 2.512205 1.779372 0.000000 7.190317 6.068154 5.708569 4.529845 6.252576 9.653465 10.328419 3.938682 9.362896 2.726017 4.161628 2.162929 4.617850 5.214906 1.086650 3.405975 3.395251 2.145949 3.876322 5.583777 6.501988 5.595491 7.743412 5.677836 6.861020 8.043188 6.994958 7.985254 2.375435 3.227707 5.148619 3.576065 5.176334 3.974891 0.000000 4.163604 5.027951 5.442508 4.524959 3.829441 7.891500 8.403539 2.709124 7.579977 2.734940 3.397824 2.167488 4.848428 3.089977 3.408702 1.086624 3.392024 3.876062 2.141032 3.433123 6.815764 4.877974 7.629416 4.877615 5.742161 6.491534 5.741417 6.491903 3.771132 3.028438 3.539292 3.270640 5.512163 5.133975 4.316858 0.000000 8.677114 8.153545 7.716071 2.635180 7.883827 8.291183 8.686745 5.697577 7.824892 4.658122 5.728992 3.398459 6.476922 6.933384 2.151014 3.876204 2.157951 1.086504 3.402957 7.318956 8.614229 3.814776 9.923899 4.195644 4.998663 6.443743 5.575640 6.202463 4.666523 5.139243 6.482379 4.833992 6.799991 6.037970 2.463017 4.962557 0.000000 6.374752 7.387137 7.504533 2.656738 6.123117 6.182169 6.311763 4.910546 5.604338 4.645562 5.188237 3.389650 6.629865 5.495351 3.875989 2.137269 2.171448 3.411330 1.086768 5.822489 8.836466 2.693073 9.815917 3.061824 3.339852 4.392979 3.923946 4.144558 5.492920 4.995852 5.284215 4.604950 7.048879 6.842817 4.962598 2.434378 4.315944 0.000000 2.313775 2.385927 4.980039 6.948654 3.246084 10.797512 11.280112 2.688613 10.498193 2.622177 4.124124 3.412009 5.024898 2.198307 4.647763 3.478320 5.698587 5.658463 4.744783 1.088491 6.159630 7.601075 6.540446 7.720881 8.446058 9.410791 8.660573 9.312835 3.497357 1.949052 4.468401 4.622723 6.036728 5.116832 5.057826 2.933771 6.630299 5.171564 0.000000 7.416696 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.11969999999974 AuxInfo=1/0/N:23,21,15,16,27,28,18,19,24,25,11,13,10,12,26,17,22,20,14,1,2,8,9,5,6,7,3,4/E:(3,4)(5,6)(7,8)(9,10)(20,21)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.3,24.1,25.1,26.1/rA:48ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s8;s10;s3s11;s5s8;s12;s12;s4;s15s17;s16s17;s1s2s14;s3;s4;s21;s22;s22;s9;s24s26;s25s26;s10;s10;s11;s11;s13;s13;s15;s16;s18;s19;s20;s21;s21;s23;s23;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.063899 0.000000 6.339911 6.455144 0.000000 6.869877 7.361115 6.832750 0.000000 2.995861 3.596396 4.304781 7.861575 0.000000 12.755198 13.155960 9.799970 6.396550 12.839397 0.000000 12.851362 13.605722 10.898163 6.360289 13.401834 2.283305 0.000000 4.057029 3.403907 3.079132 6.581845 2.324133 11.259083 12.067728 0.000000 12.163185 12.739655 9.836687 5.666998 12.521848 1.294013 1.293413 11.066341 0.000000 4.698539 3.471235 3.588883 5.771609 3.709369 10.463726 11.333651 1.491279 10.293061 0.000000 5.205815 4.629972 2.439614 7.654911 2.711141 11.684601 12.677814 1.488261 11.624987 2.573225 0.000000 4.706715 4.095823 3.893999 4.243328 4.455187 9.206934 9.928309 2.559763 8.934961 1.528661 3.712783 0.000000 5.676728 5.818327 1.470514 7.668532 3.174829 11.184231 12.171565 2.542101 11.149402 3.595827 1.532661 4.289257 0.000000 2.798218 2.799383 4.011031 6.865911 1.265163 12.000607 12.588426 1.390535 11.680446 2.554800 2.430912 3.272073 3.207753 0.000000 4.965091 4.122666 5.298820 3.708246 5.420060 9.174581 9.728749 3.721289 8.798015 2.552019 5.001267 1.417396 5.686395 4.182259 0.000000 5.131280 5.234454 3.263399 3.754218 4.749228 8.247974 8.968439 3.105301 7.981575 2.564044 3.948087 1.419091 3.991927 3.778938 2.445681 0.000000 5.956183 6.179031 5.636448 1.425785 6.638207 7.120531 7.434323 5.201342 6.587584 4.349101 6.283399 2.821114 6.408681 5.585594 2.429398 2.435536 0.000000 5.605194 5.269332 6.042627 2.412064 6.450979 8.197630 8.547318 4.919441 7.697141 3.857409 6.162822 2.461762 6.619141 5.276983 1.412740 2.833512 1.407973 0.000000 5.741125 6.174148 4.353451 2.481414 5.884799 7.147279 7.671621 4.461257 6.750085 3.860053 5.332670 2.456187 5.220738 4.951412 2.825537 1.409292 1.414043 2.459573 0.000000 1.837304 1.896260 5.194651 6.265816 2.457417 11.970863 12.349478 2.491396 11.518942 2.927779 3.841251 3.189884 4.634336 1.543235 3.583268 3.933041 5.094119 4.562604 4.832620 0.000000 7.265036 7.783465 1.475093 7.311907 5.301064 9.501059 10.608939 4.459018 9.591524 5.003535 3.775235 5.081316 2.443546 5.203312 6.438362 4.147609 6.303256 6.968573 4.913538 6.364497 0.000000 8.107962 8.624844 7.205676 1.403010 8.854068 5.007395 5.009082 7.482701 4.267839 6.669781 8.388353 5.169284 8.233637 7.901307 4.809799 4.446598 2.465504 3.587275 3.083350 7.472282 7.468526 0.000000 8.167309 8.588060 2.430675 6.814717 6.531148 8.131064 9.390383 5.341981 8.331422 5.502511 4.862248 5.275635 3.766421 6.220231 6.495655 4.166724 5.964243 6.797478 4.608056 7.187883 1.528191 6.706517 0.000000 8.775482 9.018714 6.792879 2.488703 9.079018 4.178879 4.808402 7.469608 3.778229 6.585536 8.187460 5.197977 7.985356 8.116040 5.038000 4.399395 2.960917 4.038881 3.208881 7.908664 6.990700 1.419232 6.019392 0.000000 8.916338 9.709896 8.396588 2.381738 9.907588 4.804384 4.179021 8.720220 3.775477 7.986761 9.644046 6.471154 9.405078 9.018119 6.057726 5.714673 3.697105 4.758982 4.313350 8.507411 8.525962 1.417816 7.736611 2.469252 0.000000 10.743612 11.304975 8.785313 4.191969 11.207572 2.376480 2.375857 9.766992 1.475397 8.977852 10.424330 7.574216 10.034785 10.332461 7.384440 6.664686 5.136217 6.252529 5.384581 10.100414 8.683589 2.792447 7.542504 2.433233 2.428446 0.000000 10.101119 10.404149 7.674715 3.748296 10.306692 2.773603 3.650492 8.698515 2.490676 7.847338 9.292936 6.516876 8.965132 9.392217 6.418859 5.637747 4.358406 5.433511 4.485778 9.263620 7.667685 2.437491 6.501674 1.405719 2.836890 1.413152 0.000000 10.222160 11.007395 9.124088 3.679234 11.042058 3.654054 2.776515 9.792394 2.493871 9.054639 10.597646 7.570919 10.249044 10.180547 7.246468 6.714317 4.888796 5.988219 5.332043 9.778445 9.088769 2.439743 8.117448 2.844685 1.403173 1.415253 2.469421 0.000000 5.756312 4.410128 3.299484 6.210427 4.399554 10.278104 11.357527 2.081582 10.244302 1.103926 2.532493 2.151431 3.514228 3.393397 3.187400 2.905708 4.796663 4.407591 4.204766 3.996587 4.724467 6.931960 5.105753 6.618739 8.305437 9.010119 7.779595 9.256599 0.000000 4.703547 2.780928 4.648181 6.214005 4.037636 11.181220 12.002413 2.135673 10.978414 1.107145 3.255758 2.166935 4.498588 2.858688 2.618296 3.464762 4.830157 4.029446 4.622603 2.871288 6.084035 7.220586 6.596619 7.217153 8.521942 9.632289 8.519199 9.648718 1.778193 0.000000 6.104712 5.096559 2.596289 7.847783 3.757950 11.525508 12.684498 2.113840 11.568432 2.597553 1.103340 3.834543 2.162233 3.319463 5.079958 4.157465 6.452955 6.275672 5.547353 4.569286 3.969127 8.497510 4.838363 8.139419 9.819793 10.413687 9.194502 10.709777 2.102110 3.223230 0.000000 5.226490 4.589837 3.373486 8.590820 2.433749 12.779582 13.738428 2.110634 12.702408 3.345164 1.105296 4.600005 2.143125 2.555283 5.793184 4.947430 7.221655 7.013119 6.321732 4.022819 4.559070 9.391786 5.785608 9.251763 10.624351 11.488586 10.376917 11.616120 3.403604 3.771157 1.798313 0.000000 6.560283 6.636954 2.122055 8.723430 3.824333 11.881872 12.965941 3.467794 11.926683 4.528677 2.161819 5.339919 1.112651 4.084081 6.737588 5.049050 7.474906 7.696077 6.256920 5.581945 2.666069 9.222176 4.068854 8.891522 10.387848 10.881421 9.792938 11.168138 4.300560 5.360614 2.546746 2.384356 0.000000 5.021838 5.717116 2.134480 7.560852 2.648967 11.359968 12.159249 2.749439 11.216813 3.980758 2.183948 4.480504 1.108064 2.934419 5.819926 4.083893 6.377792 6.657483 5.190909 4.303292 2.751866 8.187472 4.139434 8.105780 9.260647 10.070817 9.113335 10.153092 4.175200 4.853645 3.085080 2.555370 1.800972 0.000000 5.066967 3.616375 5.997116 4.580218 5.624060 10.067588 10.622819 3.976989 9.699555 2.753590 5.293496 2.181766 6.216449 4.365864 1.096892 3.441699 3.421830 2.171191 3.922404 3.610464 7.247085 5.719597 7.395059 5.962519 6.927649 8.291538 7.328551 8.132721 3.403645 2.354493 5.313476 5.950700 7.222854 6.393716 0.000000 5.357929 5.611688 2.217234 4.657025 4.411808 8.531066 9.369725 2.873059 8.360066 2.754812 3.338635 2.172611 3.067911 3.647511 3.434776 1.097085 3.436634 3.930473 2.182529 4.205921 3.062126 5.181680 3.242869 4.990580 6.402047 7.135771 6.086941 7.288634 2.897438 3.817348 3.594978 4.373449 4.084782 3.206475 4.341634 0.000000 6.138663 5.688478 7.129771 2.607309 7.303699 8.422178 8.612063 5.850276 7.845139 4.743999 7.145075 3.460685 7.677215 6.120711 2.193602 3.926940 2.166371 1.093668 3.442560 5.219715 8.058976 3.787205 7.848291 4.394218 4.780549 6.411034 5.725578 6.027370 5.302166 4.725404 7.237408 7.948409 8.754376 7.701689 2.522433 5.023972 0.000000 6.348655 7.108391 4.451461 2.729966 6.396210 6.532561 7.020957 5.154978 6.129859 4.743196 5.842786 3.451170 5.446076 5.612450 3.920483 2.180879 2.180778 3.447926 1.095146 5.624882 4.673388 2.914676 4.188924 2.964675 3.977622 4.839457 4.039569 4.832470 4.999610 5.597443 6.092734 6.841724 6.413367 5.346240 5.017287 2.525099 4.338972 0.000000 2.398813 2.421865 5.131864 5.207097 3.313230 11.021595 11.364986 2.717447 10.541520 2.661628 4.181324 2.426259 4.882800 2.232679 2.608955 3.200228 4.046071 3.482549 3.936292 1.095995 6.277771 6.439685 6.885122 6.914142 7.484622 9.107093 8.288348 8.768764 3.758119 2.684723 4.775018 4.612800 5.924742 4.622743 2.777070 3.716594 4.146877 4.803929 0.000000 7.979060 8.396553 2.119091 8.410476 5.714668 10.315432 11.520408 5.028139 10.490166 5.686808 4.051981 5.977678 2.682176 5.778228 7.365235 5.165265 7.379048 7.985686 6.001405 7.077746 1.112168 8.546641 2.186685 8.006509 9.604953 9.653410 8.619466 10.120975 5.303856 6.719562 4.159726 4.660130 2.420632 3.111083 8.104598 4.076361 9.077120 5.778451 7.110900 0.000000 6.837700 7.792354 2.124539 7.234617 5.064903 9.680577 10.574926 4.645132 9.650386 5.353310 4.130069 5.305430 2.696959 5.109013 6.623355 4.279527 6.315448 7.064024 4.914222 6.204695 1.112133 7.436876 2.191609 7.136905 8.380093 8.716836 7.834739 8.981137 5.291195 6.424762 4.579943 4.814920 3.009909 2.534289 7.473591 3.230786 8.144267 4.567738 6.153248 1.798563 0.000000 8.972494 9.599045 3.399221 7.439922 7.358687 8.074597 9.327563 6.359436 8.326316 6.586340 5.828696 6.306377 4.600984 7.151886 7.492050 5.120554 6.738387 7.688004 5.387947 8.125683 2.173681 7.184329 1.104948 6.475909 8.077235 7.689776 6.765019 8.310874 6.209688 7.685160 5.847142 6.686520 4.759709 4.858407 8.426785 4.223221 8.718625 4.792636 7.832840 2.525584 2.538872 0.000000 8.725436 8.776469 2.679519 7.152392 6.968447 8.153910 9.627165 5.509667 8.488759 5.494416 4.936995 5.390151 4.055727 6.567718 6.581138 4.453080 6.244905 6.958165 4.982268 7.557635 2.177067 7.006315 1.103547 6.152043 8.121920 7.748651 6.588480 8.457429 4.894648 6.539150 4.663660 5.880839 4.263722 4.672101 7.406936 3.612008 7.984481 4.705538 7.240112 2.536651 3.108333 1.791792 0.000000 7.720468 8.226952 2.701220 5.741907 6.468773 7.328424 8.469984 5.187467 7.423183 5.174516 5.022005 4.660552 4.082475 6.012337 5.764974 3.413313 4.965218 5.901776 3.622981 6.773404 2.182190 5.612082 1.104325 4.977429 6.638487 6.546709 5.525449 7.058796 4.904716 6.261767 5.061317 6.023771 4.635621 4.326909 6.736860 2.648790 6.928946 3.120249 6.329205 3.108765 2.540730 1.789907 1.789450 0.000000 8.411333 8.382276 6.027331 2.763137 8.463397 4.837912 5.778105 6.688099 4.659951 5.729654 7.350293 4.434674 7.235375 7.462969 4.380940 3.715502 2.688011 3.609577 2.767121 7.357182 6.356461 2.187768 5.415508 1.093251 3.459565 3.427838 2.171692 3.937793 5.659256 6.370818 7.211935 8.428002 8.123420 7.469556 5.291278 4.294286 4.117610 2.748953 6.395559 7.342025 6.635077 6.003586 5.420697 4.428202 0.000000 8.633779 9.616653 8.878236 2.561351 9.935426 5.787070 4.860490 8.938131 4.673177 8.268348 9.962375 6.743698 9.763851 9.075173 6.228779 6.075751 3.954489 4.892062 4.694359 8.420016 9.054147 2.167698 8.405124 3.447727 1.093295 3.433095 3.929705 2.183113 8.715698 8.735400 10.231075 10.885233 10.782665 9.517834 7.039784 6.813025 4.792508 4.440306 7.409146 10.152454 8.808621 8.764878 8.868143 7.303135 4.346560 0.000000 10.754118 10.892135 7.699644 4.662806 10.694523 2.425334 3.970494 8.970298 2.686191 8.100156 9.423117 6.889865 9.067132 9.790013 6.903977 6.013260 5.061011 6.065960 5.031451 9.794208 7.632003 3.440622 6.340647 2.184534 3.929465 2.168116 1.093054 3.448576 7.883294 8.802075 9.216928 10.524135 9.812297 9.325039 7.789914 6.346726 6.418435 4.590442 8.856447 8.499271 7.923121 6.552345 6.279624 5.474280 2.524899 5.022465 0.000000 10.948427 11.884658 10.094668 4.564073 11.907856 3.978162 2.433459 10.764498 2.693389 10.068038 11.585791 8.572254 11.197248 11.082502 8.215331 7.709527 5.847966 6.921405 6.312571 10.632498 9.995384 3.442489 9.030379 3.937141 2.184032 2.171648 3.449279 1.092856 10.307752 10.651005 11.738261 12.588298 12.113001 11.044152 9.082534 8.271019 6.887057 5.775737 9.630849 11.021596 9.821699 9.149306 9.417275 7.983496 5.030259 2.546502 4.333236 0.000000 0.2402590 0.0607544 0.0527013 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= 306 309 309 309 309 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118016 LenC2= 17897 LenP2D= 53487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.40D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 311 311 311 311 311 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2139.32704031937 -2138.64352145974 0.683518859635 -2132.44788371185 6.195637747885 -2132.44794264360 -0.000058931745 -2115.70980741301 16.738135230584 -2102.18050733975 13.529300073261 -2120.01113608117 -17.830628741421 -2137.84745366623 -17.836317585055 -2132.77545033184 5.072003334391 -2137.19133301069 -4.415882678848 -2139.73513738860 -2.543804377910 -2139.76060761184 -0.025470223241 -2139.87285564567 -0.112248033831 -2139.89937926222 -0.026523616548 -2139.90678682926 -0.007407567045 -2139.90742830877 -0.000641479512 -2139.90750774142 -0.000079432642 -2139.90755049656 -0.000042755149 -2139.90770072075 -0.000150224182 -2139.90808859408 -0.000387873331 -2139.90870982583 -0.000621231749 -2139.90882487178 -0.000115045949 -2139.90884774370 -0.000022871921 -2139.90885486348 -0.000007119783 -2139.90885665754 -0.000001794064 -2139.90885674800 -0.000000090458 -2139.90885676171 -0.000000013704 -2139.90885676330 -0.000000001595 -2139.90885676358 -0.000000000280 -2139.90885676356 0.000000000024 -2139.90885676 30 2.133690821610e+03 -1.066419000018e+04 3.575654159117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 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. 5.93992380e-01 -1.98648589e+00 2.41157847e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 17 17 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000654660 0.004087295 -0.040072654 0.032599980 -0.016563679 0.015268841 -0.001888682 -0.002019058 -0.025039612 -0.034898988 -0.022556827 0.008307036 0.002888379 0.031857204 -0.009238457 0.017176236 0.046247153 0.018329615 -0.040133609 -0.018059530 -0.028900586 0.003168297 -0.010982400 -0.019745740 -0.000583000 0.000801898 -0.000656404 0.005378230 0.001748127 0.009276504 0.003652064 0.012769531 -0.006516676 0.011503220 0.001053886 0.002696221 -0.008962722 -0.000430378 0.003199202 -0.013959008 -0.005940354 0.024918933 -0.001245980 -0.003590777 0.003446564 -0.005750269 -0.000630684 -0.007256711 0.027425039 0.006601454 -0.000087313 -0.005320044 -0.008499629 0.012924261 0.003338637 0.004106767 -0.015190858 -0.024198897 -0.000284884 0.004800572 0.017430184 0.005163421 0.003836374 0.000216572 0.002144759 -0.001850638 0.001098341 0.000100922 -0.006455204 0.002537032 0.014065037 0.005469193 -0.006220897 -0.010832694 -0.002771589 0.012704609 -0.015705306 0.005151407 0.012257259 0.007731354 0.010111688 -0.008612875 -0.013400100 -0.005742946 0.001416475 -0.005340004 0.008005991 0.007712001 -0.001781361 -0.006836434 0.001209444 0.003936896 -0.004084476 -0.004953393 -0.004897788 0.003408470 -0.006463375 0.007390084 0.008662622 0.000103312 -0.009312940 0.010596437 0.004685423 -0.000881975 0.004268427 0.003876860 0.003741125 -0.003645554 -0.004943496 -0.001725533 0.003701424 -0.006238961 0.001015219 -0.002208133 -0.000086379 -0.006576046 0.003061397 -0.002798700 0.008376393 0.009335333 0.001929440 -0.007900750 0.010448957 0.005338680 0.001764849 0.004552211 -0.001091432 0.005034534 -0.002665644 0.001885603 -0.005263882 -0.002406739 0.004999900 -0.001621522 0.001877276 0.000803758 -0.005105354 -0.000519768 -0.003937547 0.005601639 -0.001263084 -0.004392061 0.004563905 -0.002499738 0.046247153 0.011664557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2139.95369383199 -2139.95372632492 -0.000032492928 -2139.95372621549 0.000000109429 -2139.95372633755 -0.000000122063 -2139.95372645845 -0.000000120894 -2139.95372650382 -0.000000045371 -2139.95372651142 -0.000000007605 -2139.95372651169 -0.000000000271 -2139.95372651185 -0.000000000160 -2139.95372651185 0.000000000007 -2139.95372651 10 2.131662107627e+03 -1.064577637255e+04 3.567737476720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74386 1.22399 0.97473 1.01093 1.09474 0.91509 1.80251 1.80134 1.78298 0.22734 0.22729 0.22907 0.92049 0.90697 0.66991 0.93722 0.90504 0.55442 0.74386 1.22399 0.97458 1.01162 1.08834 0.92442 1.79729 1.78710 1.80231 0.22801 0.22916 0.22756 0.85118 0.71710 0.91510 0.84267 0.66858 0.96112 1.13239 0.85940 0.94104 0.92556 1.13626 1.06081 1.21242 0.32862 0.31010 0.39572 1.13227 0.85940 0.94026 0.90911 0.99876 1.26015 1.19091 0.18870 0.42038 0.38734 1.13254 0.85915 0.97484 0.86705 1.04391 1.07801 1.24997 0.33605 0.31139 0.38613 1.13276 0.85883 0.99053 0.93034 1.31011 1.06939 0.90698 0.42900 0.37426 0.21405 1.13276 0.85883 0.99075 0.93062 0.92587 1.08597 1.27421 0.22090 0.38253 0.41235 1.15924 0.83105 0.82315 0.69560 1.08080 1.03291 0.94842 0.30293 0.21257 0.03544 1.15966 0.83047 0.89420 0.64636 0.97295 0.96900 0.96714 0.12546 0.29343 0.11975 1.17428 0.81412 0.72770 0.71389 0.87052 0.87957 0.90111 0.09413 0.19474 0.16852 1.17431 0.81417 0.73562 0.64850 0.88133 0.83924 0.92069 0.14567 0.05525 0.17143 1.17439 0.81395 0.75290 0.40981 0.88887 0.91806 0.78045 -0.13646 -0.29696 0.23261 1.17442 0.81417 0.74751 0.60336 0.80467 0.90831 0.87166 0.08752 0.08054 0.14636 1.17450 0.81423 0.78750 0.18000 0.80730 0.83521 0.85294 0.10028 0.04552 0.02183 1.17439 0.81403 0.75071 0.56287 0.91996 0.93009 0.76353 0.11724 0.15309 0.24628 1.17438 0.81387 0.75170 0.59836 0.91936 0.95076 0.74339 0.03523 0.14664 0.21134 1.17445 0.81399 0.77265 0.34502 0.73574 0.96040 0.83437 -0.05214 -0.11262 0.20383 1.17436 0.81407 0.75043 0.56203 0.92363 0.92351 0.77796 0.07449 0.14337 0.23510 1.17434 0.81404 0.74908 0.54445 0.92970 0.91744 0.78254 0.06682 0.13889 0.25318 1.17461 0.81374 0.71394 1.02200 0.92707 0.78026 0.79046 0.22805 0.13066 0.14775 1.17444 0.81424 0.74738 0.59038 0.90833 0.73155 0.93520 0.10591 0.06487 0.13105 1.17450 0.81400 0.78133 0.32004 0.86664 0.78569 0.86556 -0.08661 0.15057 -0.01086 1.17422 0.81434 0.72606 0.68843 0.88982 0.92568 0.90161 0.16472 0.21159 0.18353 1.17432 0.81412 0.74913 0.53185 0.94413 0.81079 0.88206 0.16052 0.23011 0.01887 1.17434 0.81410 0.74968 0.56390 0.88917 0.80152 0.93944 0.03306 0.21068 0.17271 1.17436 0.81404 0.76597 0.36019 0.86003 0.84584 0.87703 -0.12394 0.18274 -0.13643 1.17439 0.81404 0.75577 0.56641 0.89205 0.76602 0.95205 0.06209 0.20189 0.16278 1.17439 0.81407 0.75728 0.55397 0.95587 0.76473 0.89036 0.16172 0.19580 0.06259 0.51082 0.25002 0.51035 0.24005 0.51253 0.27157 0.50654 0.24279 0.51307 0.28834 0.51113 0.23944 0.51406 0.23032 0.50377 0.19457 0.51040 0.22492 0.51213 0.22237 0.50475 0.13167 0.51496 0.28589 0.51461 0.28905 0.50746 0.27806 0.50848 0.26075 0.51040 0.26973 0.51070 0.21274 0.50935 0.22056 0.50608 0.20640 0.50611 0.20302 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl Cl O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.072083 0.006005 -0.302313 -0.287283 -0.239049 -0.216260 -0.214798 -0.122090 0.021564 -0.538562 -0.386200 0.462367 -0.238513 0.380688 -0.432183 -0.345025 0.324295 -0.378946 -0.370475 -0.728521 -0.203349 0.339124 -0.680004 -0.315884 -0.348578 0.380160 -0.347493 -0.330798 0.239159 0.249600 0.215897 0.250666 0.198589 0.249437 0.255624 0.301651 0.264686 0.265499 0.363583 0.199145 0.196331 0.214484 0.230775 0.219868 0.276566 0.270095 0.287520 0.290866 0.00000 1.58348602e+00 -1.49779987e-01 7.52414975e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0248 -0.3807 1.9124 4.4723 -219.7110 -165.8285 -210.5033 15.1094 52.3115 -4.9776 -21.0301 32.8525 -11.8224 15.1094 52.3115 -4.9776 -38.9933 183.8159 66.6115 -60.7579 3.6829 -45.3774 -87.0905 42.3689 33.9896 37.4836 -18917.0352 -3077.7048 -5758.8562 1053.5162 5127.2938 508.2444 -998.5119 3835.3136 -1199.5238 -3298.8361 -4810.9091 -1499.1754 -609.9725 1138.7821 334.2031 0 -2139.9537265 3.86E-9 5.74E-6 -15.6353518,24.4250069,-8.7896552,11.2334766,38.8922985,-3.7006917 C01 [X(C19H20Cl2N2O5)] 1.583486 -0.14978 0.752415 @ 0.000001095 -0.000000607 -0.000000952 0.000004732 -0.000005132 -0.000000836 0.000006144 0.000001702 -0.000007425 -0.000003912 0.000025257 -0.000021611 -0.000002191 0.000002730 -0.000000860 -0.000001648 -0.000002142 -0.000003864 0.000000849 -0.000000451 -0.000001534 0.000000259 -0.000000467 -0.000006054 -0.000002988 0.000002853 0.000003111 0.000006664 -0.000004362 0.000004866 -0.000002338 -0.000002305 0.000015444 -0.000006110 -0.000005245 -0.000003089 -0.000012053 -0.000019344 0.000006409 -0.000001029 -0.000002123 -0.000006600 0.000008496 -0.000000457 -0.000001786 -0.000020297 0.000000824 0.000007711 0.000005463 -0.000020440 0.000005817 -0.000004160 0.000005419 0.000004864 0.000003348 -0.000001241 -0.000007586 0.000001853 0.000008662 0.000003204 -0.000006683 0.000005939 0.000001131 0.000003322 -0.000007175 0.000014305 0.000007780 -0.000000720 -0.000002078 0.000002127 -0.000000452 -0.000003882 -0.000004263 -0.000002174 -0.000000726 0.000001300 -0.000001837 -0.000000386 -0.000003274 0.000002000 -0.000002148 0.000000969 -0.000001207 -0.000003727 -0.000000148 0.000004871 -0.000000011 -0.000001288 -0.000000059 0.000000694 0.000003842 -0.000000106 0.000000786 -0.000001724 0.000003688 -0.000002570 0.000004152 0.000005928 0.000003527 0.000003921 0.000002288 -0.000001641 0.000000280 -0.000001723 0.000001345 0.000015534 0.000009142 -0.000001762 0.000001392 -0.000002159 0.000000042 -0.000002875 -0.000000112 0.000001046 0.000001792 0.000000700 -0.000000657 0.000001326 0.000001993 0.000004089 -0.000001471 -0.000001819 0.000002210 -0.000000156 0.000000257 -0.000001817 -0.000002019 -0.000001365 0.000002090 -0.000004461 0.000001441 0.000003845 -0.000001133 0.000000196 0.000000848 0.000000085 -0.000000364 -0.000001559 -0.000000144 -0.000000532 -0.000000408 -0.000000361 0.000000231 -0.000001814 407.11969999999974 AuxInfo=1/0/N:23,21,15,16,27,28,18,19,24,25,11,13,10,12,26,17,22,20,14,1,2,8,9,5,6,7,3,4/E:(3,4)(5,6)(7,8)(9,10)(20,21)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.3,24.1,25.1,26.1/rA:48ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s8;s10;s3s11;s5s8;s12;s12;s4;s15s17;s16s17;s1s2s14;s3;s4;s21;s22;s22;s9;s24s26;s25s26;s10;s10;s11;s11;s13;s13;s15;s16;s18;s19;s20;s21;s21;s23;s23;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000065718 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H20Cl2N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 407.11969999999974 0 1 AuxInfo=1/0/N:23,21,15,16,27,28,18,19,24,25,11,13,10,12,26,17,22,20,14,1,2,8,9,5,6,7,3,4/E:(3,4)(5,6)(7,8)(9,10)(20,21)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.3,24.1,25.1,26.1/rA:48ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s8;s10;s3s11;s5s8;s12;s12;s4;s15s17;s16s17;s1s2s14;s3;s4;s21;s22;s22;s9;s24s26;s25s26;s10;s10;s11;s11;s13;s13;s15;s16;s18;s19;s20;s21;s21;s23;s23;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25958.inp" -scrdir="/scratch/" chk=000065718-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000065718 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 35 35 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000044 0.084327 0.023453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.814536e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2806.4230593665 336 776 336 111 111 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.11969999999974 AuxInfo=1/0/N:23,21,15,16,27,28,18,19,24,25,11,13,10,12,26,17,22,20,14,1,2,8,9,5,6,7,3,4/E:(3,4)(5,6)(7,8)(9,10)(20,21)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.3,24.1,25.1,26.1/rA:48ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s8;s10;s3s11;s5s8;s12;s12;s4;s15s17;s16s17;s1s2s14;s3;s4;s21;s22;s22;s9;s24s26;s25s26;s10;s10;s11;s11;s13;s13;s15;s16;s18;s19;s20;s21;s21;s23;s23;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.063899 0.000000 6.339911 6.455144 0.000000 6.869876 7.361115 6.832749 0.000000 2.995861 3.596396 4.304781 7.861575 0.000000 12.755197 13.155959 9.799969 6.396550 12.839396 0.000000 12.851362 13.605723 10.898163 6.360290 13.401834 2.283305 0.000000 4.057029 3.403907 3.079132 6.581844 2.324134 11.259083 12.067729 0.000000 12.163185 12.739655 9.836687 5.666999 12.521848 1.294013 1.293414 11.066341 0.000000 4.698539 3.471235 3.588883 5.771609 3.709368 10.463726 11.333652 1.491278 10.293061 0.000000 5.205814 4.629971 2.439615 7.654911 2.711141 11.684601 12.677814 1.488260 11.624987 2.573225 0.000000 4.706715 4.095822 3.893999 4.243328 4.455187 9.206934 9.928310 2.559763 8.934962 1.528661 3.712783 0.000000 5.676728 5.818327 1.470514 7.668531 3.174829 11.184230 12.171565 2.542101 11.149402 3.595826 1.532661 4.289257 0.000000 2.798218 2.799384 4.011032 6.865910 1.265162 12.000606 12.588426 1.390536 11.680446 2.554800 2.430911 3.272073 3.207752 0.000000 4.965091 4.122666 5.298820 3.708246 5.420061 9.174580 9.728749 3.721289 8.798015 2.552019 5.001267 1.417396 5.686394 4.182259 0.000000 5.131279 5.234454 3.263399 3.754218 4.749227 8.247974 8.968440 3.105301 7.981575 2.564044 3.948087 1.419091 3.991927 3.778938 2.445680 0.000000 5.956183 6.179031 5.636448 1.425785 6.638207 7.120531 7.434323 5.201342 6.587584 4.349102 6.283399 2.821114 6.408681 5.585595 2.429397 2.435537 0.000000 5.605194 5.269332 6.042628 2.412064 6.450979 8.197629 8.547319 4.919441 7.697141 3.857410 6.162823 2.461762 6.619141 5.276984 1.412740 2.833512 1.407973 0.000000 5.741125 6.174148 4.353452 2.481413 5.884799 7.147279 7.671622 4.461258 6.750085 3.860053 5.332670 2.456187 5.220738 4.951413 2.825537 1.409293 1.414043 2.459573 0.000000 1.837304 1.896260 5.194651 6.265815 2.457417 11.970862 12.349478 2.491397 11.518941 2.927778 3.841251 3.189884 4.634336 1.543235 3.583269 3.933041 5.094119 4.562604 4.832620 0.000000 7.265037 7.783464 1.475093 7.311907 5.301064 9.501059 10.608940 4.459018 9.591525 5.003534 3.775235 5.081316 2.443545 5.203312 6.438362 4.147609 6.303256 6.968574 4.913539 6.364497 0.000000 8.107962 8.624845 7.205676 1.403011 8.854069 5.007394 5.009082 7.482702 4.267838 6.669781 8.388354 5.169284 8.233637 7.901308 4.809799 4.446599 2.465504 3.587275 3.083350 7.472283 7.468526 0.000000 8.167309 8.588060 2.430674 6.814717 6.531148 8.131063 9.390383 5.341981 8.331422 5.502511 4.862248 5.275635 3.766421 6.220231 6.495655 4.166724 5.964243 6.797478 4.608056 7.187883 1.528191 6.706516 0.000000 8.775482 9.018714 6.792879 2.488704 9.079018 4.178879 4.808403 7.469608 3.778229 6.585536 8.187460 5.197978 7.985356 8.116041 5.038000 4.399395 2.960917 4.038881 3.208881 7.908664 6.990701 1.419233 6.019391 0.000000 8.916337 9.709896 8.396588 2.381738 9.907588 4.804384 4.179021 8.720220 3.775476 7.986761 9.644046 6.471154 9.405077 9.018119 6.057726 5.714673 3.697105 4.758982 4.313350 8.507410 8.525962 1.417816 7.736610 2.469252 0.000000 10.743612 11.304975 8.785313 4.191970 11.207572 2.376479 2.375857 9.766992 1.475397 8.977853 10.424330 7.574217 10.034785 10.332462 7.384440 6.664686 5.136217 6.252529 5.384581 10.100414 8.683590 2.792447 7.542504 2.433233 2.428446 0.000000 10.101118 10.404148 7.674714 3.748296 10.306692 2.773603 3.650492 8.698515 2.490676 7.847339 9.292936 6.516876 8.965132 9.392217 6.418858 5.637747 4.358405 5.433511 4.485777 9.263619 7.667685 2.437491 6.501673 1.405719 2.836889 1.413152 0.000000 10.222160 11.007395 9.124088 3.679235 11.042058 3.654054 2.776515 9.792395 2.493871 9.054639 10.597647 7.570920 10.249044 10.180547 7.246468 6.714318 4.888796 5.988219 5.332044 9.778445 9.088770 2.439743 8.117448 2.844685 1.403173 1.415254 2.469421 0.000000 5.756312 4.410128 3.299485 6.210427 4.399554 10.278103 11.357527 2.081581 10.244302 1.103927 2.532493 2.151430 3.514227 3.393397 3.187400 2.905707 4.796663 4.407592 4.204766 3.996587 4.724467 6.931960 5.105752 6.618739 8.305437 9.010119 7.779594 9.256599 0.000000 4.703547 2.780927 4.648182 6.214005 4.037636 11.181220 12.002414 2.135672 10.978415 1.107145 3.255758 2.166935 4.498588 2.858688 2.618297 3.464762 4.830158 4.029446 4.622604 2.871288 6.084035 7.220587 6.596619 7.217154 8.521942 9.632289 8.519199 9.648718 1.778193 0.000000 6.104712 5.096559 2.596289 7.847783 3.757950 11.525508 12.684499 2.113839 11.568432 2.597553 1.103340 3.834542 2.162233 3.319464 5.079958 4.157465 6.452955 6.275673 5.547353 4.569286 3.969126 8.497510 4.838363 8.139419 9.819793 10.413687 9.194502 10.709778 2.102110 3.223230 0.000000 5.226489 4.589836 3.373486 8.590819 2.433748 12.779582 13.738428 2.110633 12.702408 3.345164 1.105295 4.600004 2.143125 2.555283 5.793184 4.947430 7.221655 7.013119 6.321731 4.022818 4.559070 9.391786 5.785608 9.251763 10.624350 11.488586 10.376917 11.616120 3.403604 3.771157 1.798313 0.000000 6.560283 6.636954 2.122056 8.723430 3.824333 11.881872 12.965941 3.467794 11.926683 4.528677 2.161819 5.339919 1.112652 4.084081 6.737588 5.049050 7.474906 7.696077 6.256920 5.581945 2.666068 9.222177 4.068854 8.891522 10.387848 10.881421 9.792938 11.168139 4.300560 5.360615 2.546747 2.384357 0.000000 5.021839 5.717116 2.134480 7.560851 2.648967 11.359968 12.159250 2.749439 11.216813 3.980758 2.183948 4.480504 1.108064 2.934419 5.819926 4.083893 6.377792 6.657484 5.190910 4.303293 2.751866 8.187473 4.139434 8.105780 9.260647 10.070818 9.113335 10.153093 4.175200 4.853645 3.085080 2.555370 1.800972 0.000000 5.066967 3.616375 5.997116 4.580218 5.624060 10.067588 10.622820 3.976989 9.699555 2.753591 5.293496 2.181766 6.216449 4.365865 1.096893 3.441699 3.421831 2.171192 3.922404 3.610465 7.247085 5.719598 7.395059 5.962519 6.927648 8.291538 7.328551 8.132722 3.403645 2.354493 5.313476 5.950700 7.222854 6.393717 0.000000 5.357929 5.611688 2.217233 4.657025 4.411808 8.531066 9.369726 2.873059 8.360066 2.754812 3.338635 2.172611 3.067910 3.647511 3.434777 1.097086 3.436634 3.930473 2.182529 4.205921 3.062126 5.181681 3.242869 4.990580 6.402047 7.135771 6.086941 7.288635 2.897438 3.817348 3.594977 4.373448 4.084782 3.206474 4.341635 0.000000 6.138663 5.688478 7.129771 2.607310 7.303699 8.422177 8.612063 5.850276 7.845139 4.743999 7.145075 3.460685 7.677215 6.120711 2.193601 3.926940 2.166371 1.093667 3.442560 5.219715 8.058976 3.787206 7.848290 4.394218 4.780549 6.411034 5.725578 6.027371 5.302165 4.725404 7.237408 7.948408 8.754376 7.701689 2.522432 5.023973 0.000000 6.348655 7.108391 4.451461 2.729965 6.396210 6.532561 7.020957 5.154978 6.129860 4.743196 5.842786 3.451170 5.446076 5.612450 3.920483 2.180879 2.180778 3.447926 1.095147 5.624882 4.673388 2.914676 4.188924 2.964675 3.977622 4.839458 4.039569 4.832471 4.999610 5.597443 6.092734 6.841723 6.413367 5.346239 5.017287 2.525099 4.338972 0.000000 2.398813 2.421865 5.131864 5.207096 3.313230 11.021594 11.364986 2.717447 10.541520 2.661628 4.181324 2.426259 4.882800 2.232679 2.608955 3.200228 4.046071 3.482550 3.936292 1.095995 6.277772 6.439685 6.885122 6.914142 7.484622 9.107093 8.288348 8.768764 3.758119 2.684724 4.775018 4.612800 5.924742 4.622744 2.777070 3.716594 4.146877 4.803929 0.000000 7.979060 8.396552 2.119091 8.410476 5.714667 10.315432 11.520408 5.028138 10.490167 5.686807 4.051981 5.977678 2.682176 5.778227 7.365235 5.165266 7.379048 7.985686 6.001406 7.077745 1.112168 8.546641 2.186686 8.006509 9.604954 9.653411 8.619466 10.120976 5.303856 6.719562 4.159726 4.660130 2.420632 3.111082 8.104598 4.076361 9.077120 5.778451 7.110900 0.000000 6.837701 7.792354 2.124538 7.234617 5.064903 9.680577 10.574927 4.645132 9.650387 5.353310 4.130069 5.305430 2.696959 5.109013 6.623355 4.279528 6.315448 7.064025 4.914223 6.204695 1.112134 7.436876 2.191609 7.136905 8.380093 8.716837 7.834739 8.981137 5.291195 6.424762 4.579942 4.814920 3.009908 2.534289 7.473592 3.230786 8.144267 4.567738 6.153248 1.798563 0.000000 8.972494 9.599045 3.399221 7.439921 7.358687 8.074596 9.327563 6.359436 8.326316 6.586340 5.828697 6.306378 4.600984 7.151886 7.492050 5.120554 6.738387 7.688005 5.387948 8.125683 2.173681 7.184329 1.104948 6.475908 8.077234 7.689775 6.765018 8.310875 6.209688 7.685161 5.847142 6.686521 4.759710 4.858407 8.426786 4.223221 8.718625 4.792636 7.832840 2.525585 2.538872 0.000000 8.725436 8.776469 2.679519 7.152392 6.968447 8.153909 9.627166 5.509666 8.488759 5.494417 4.936996 5.390151 4.055727 6.567718 6.581138 4.453081 6.244905 6.958165 4.982268 7.557635 2.177066 7.006316 1.103547 6.152043 8.121920 7.748651 6.588479 8.457430 4.894648 6.539150 4.663660 5.880839 4.263722 4.672101 7.406936 3.612008 7.984481 4.705538 7.240112 2.536651 3.108333 1.791792 0.000000 7.720468 8.226952 2.701219 5.741907 6.468773 7.328424 8.469984 5.187467 7.423183 5.174516 5.022005 4.660552 4.082474 6.012337 5.764974 3.413313 4.965219 5.901777 3.622982 6.773404 2.182190 5.612083 1.104324 4.977430 6.638488 6.546709 5.525449 7.058797 4.904716 6.261768 5.061317 6.023770 4.635620 4.326909 6.736861 2.648790 6.928947 3.120250 6.329205 3.108765 2.540731 1.789907 1.789450 0.000000 8.411334 8.382276 6.027331 2.763138 8.463398 4.837911 5.778106 6.688100 4.659951 5.729655 7.350294 4.434674 7.235375 7.462970 4.380940 3.715503 2.688011 3.609577 2.767121 7.357182 6.356461 2.187768 5.415508 1.093251 3.459565 3.427838 2.171692 3.937794 5.659256 6.370819 7.211935 8.428002 8.123420 7.469556 5.291279 4.294287 4.117610 2.748954 6.395559 7.342026 6.635078 6.003586 5.420698 4.428202 0.000000 8.633778 9.616653 8.878236 2.561352 9.935426 5.787070 4.860491 8.938131 4.673177 8.268348 9.962375 6.743698 9.763851 9.075173 6.228779 6.075752 3.954489 4.892061 4.694359 8.420016 9.054147 2.167698 8.405124 3.447727 1.093296 3.433096 3.929705 2.183113 8.715698 8.735400 10.231075 10.885233 10.782666 9.517835 7.039784 6.813026 4.792508 4.440306 7.409146 10.152455 8.808622 8.764878 8.868144 7.303136 4.346560 0.000000 10.754118 10.892135 7.699644 4.662806 10.694523 2.425334 3.970494 8.970298 2.686191 8.100156 9.423117 6.889865 9.067131 9.790013 6.903977 6.013260 5.061010 6.065959 5.031450 9.794208 7.632003 3.440621 6.340646 2.184534 3.929465 2.168116 1.093054 3.448577 7.883294 8.802076 9.216928 10.524135 9.812297 9.325038 7.789914 6.346726 6.418435 4.590442 8.856446 8.499272 7.923122 6.552345 6.279624 5.474280 2.524899 5.022465 0.000000 10.948427 11.884657 10.094667 4.564073 11.907855 3.978162 2.433459 10.764498 2.693389 10.068038 11.585791 8.572254 11.197247 11.082502 8.215330 7.709527 5.847966 6.921404 6.312571 10.632498 9.995384 3.442488 9.030379 3.937140 2.184032 2.171648 3.449279 1.092854 10.307752 10.651005 11.738261 12.588297 12.113001 11.044152 9.082534 8.271019 6.887056 5.775737 9.630849 11.021596 9.821699 9.149305 9.417274 7.983496 5.030259 2.546502 4.333236 0.000000 C19H20Cl2N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.11969999999974 AuxInfo=1/0/N:23,21,15,16,27,28,18,19,24,25,11,13,10,12,26,17,22,20,14,1,2,8,9,5,6,7,3,4/E:(3,4)(5,6)(7,8)(9,10)(20,21)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.3,24.1,25.1,26.1/rA:48ClClOOO1O1O1NNCCC3CC3C3C3C3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s8;s10;s3s11;s5s8;s12;s12;s4;s15s17;s16s17;s1s2s14;s3;s4;s21;s22;s22;s9;s24s26;s25s26;s10;s10;s11;s11;s13;s13;s15;s16;s18;s19;s20;s21;s21;s23;s23;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2402590 0.0607544 0.0527013 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= 23436 NPrTT= 118016 LenC2= 17897 LenP2D= 53487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.40D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 311 311 311 311 311 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2139.39146611663 -2138.58670660150 0.804759515131 -2132.52505266347 6.061653938034 -2132.52496128399 0.000091379473 -2114.46191438877 18.063046895222 -2039.83968519734 74.622229191433 -2130.10021376068 -90.260528563338 -2101.36614659842 28.734067162259 -2137.79139040891 -36.425243810490 -2138.99853930694 -1.207148898035 -2139.35526430664 -0.356724999694 -2139.79019490942 -0.434930602785 -2139.88980612460 -0.099611215179 -2139.87753333654 0.012272788060 -2139.89860720874 -0.021073872200 -2139.95240638493 -0.053799176194 -2139.95347088959 -0.001064504651 -2139.95357158544 -0.000100695856 -2139.95358027369 -0.000008688251 -2139.95358894464 -0.000008670951 -2139.95360074301 -0.000011798364 -2139.95363224083 -0.000031497819 -2139.95369226025 -0.000060019423 -2139.95374154952 -0.000049289269 -2139.95374822623 -0.000006676709 -2139.95374877043 -0.000000544200 -2139.95374885021 -0.000000079789 -2139.95374885628 -0.000000006063 -2139.95374885740 -0.000000001123 -2139.95374885741 -0.000000000015 -2139.95374885747 -0.000000000055 -2139.95374886 31 2.131662025716e+03 -1.064577625786e+04 3.567737423917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 939524096 MDV= 939292051 LenX= 939292051 LenY= 939178714 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523276 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= 640000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 9.10D+02 1.62D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 4.63D+02 3.87D+00. 144 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 1.61D+00 1.00D-01. 144 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 2.10D-03 4.61D-03. 114 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 5.05D-07 4.58D-05. 16 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 4.05D-11 5.51D-07. 3 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 9.26D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 709 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.863 21.367 243.966 26.531 -11.447 197.232 645.989 46.793 477.734 65.630 -55.861 425.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9192.300S 2017-05-29T17:19:09.000+02:00 -100.71778 -100.71433 -18.83605 -18.79825 -18.79807 -18.78104 -18.75640 -14.20992 -14.06093 -10.02886 -10.02703 -10.00912 -9.99625 -9.97858 -9.96762 -9.96052 -9.96029 -9.95568 -9.94920 -9.94774 -9.94446 -9.94395 -9.94149 -9.93790 -9.93769 -9.93662 -9.92910 -9.90380 -9.19625 -9.19301 -7.02236 -7.01959 -7.00856 -7.00781 -7.00511 -7.00400 -1.10688 -1.01785 -0.97459 -0.95133 -0.94826 -0.87930 -0.82697 -0.82387 -0.80955 -0.75571 -0.75397 -0.73314 -0.72102 -0.71626 -0.70855 -0.68611 -0.67200 -0.64513 -0.62961 -0.59835 -0.58725 -0.58399 -0.57364 -0.56244 -0.54517 -0.52448 -0.51100 -0.49629 -0.49114 -0.47312 -0.46791 -0.46738 -0.46311 -0.45695 -0.44324 -0.43858 -0.43359 -0.43180 -0.43048 -0.42207 -0.41558 -0.41212 -0.40850 -0.40480 -0.40223 -0.39652 -0.38677 -0.38012 -0.37641 -0.36671 -0.36397 -0.36236 -0.35144 -0.34941 -0.34240 -0.33983 -0.33221 -0.32647 -0.32366 -0.31926 -0.29402 -0.28667 -0.28428 -0.27195 -0.27089 -0.27022 -0.26313 -0.25862 -0.25614 -0.25517 -0.23701 -0.23323 -0.23122 -0.22497 -0.22015 -0.13714 -0.09226 -0.07789 -0.07146 -0.06664 -0.04955 -0.04529 0.00064 0.03471 0.04035 0.04664 0.05573 0.05921 0.07137 0.07596 0.07724 0.08065 0.08807 0.08989 0.09584 0.10004 0.11051 0.11503 0.11688 0.12191 0.12663 0.12858 0.13293 0.13724 0.13969 0.14391 0.14670 0.15620 0.15730 0.16132 0.16274 0.16515 0.16925 0.17570 0.17722 0.18282 0.19184 0.20021 0.20161 0.20358 0.20799 0.22639 0.22916 0.23783 0.24105 0.25018 0.25245 0.25957 0.26409 0.26800 0.27106 0.27480 0.28048 0.28749 0.29667 0.29750 0.30305 0.30470 0.31050 0.31711 0.31782 0.32243 0.32464 0.32885 0.33135 0.33806 0.34496 0.35184 0.35313 0.35514 0.35642 0.36164 0.36513 0.37068 0.37635 0.37998 0.38213 0.38518 0.39116 0.39750 0.39830 0.40563 0.41958 0.42387 0.42573 0.44423 0.44826 0.45234 0.45612 0.46986 0.47151 0.47446 0.48210 0.49250 0.50183 0.51613 0.52372 0.53130 0.53439 0.54634 0.55546 0.56728 0.57938 0.58416 0.58858 0.59763 0.59941 0.60559 0.62070 0.62313 0.63672 0.64441 0.66094 0.66659 0.67098 0.67662 0.68044 0.69178 0.69687 0.70649 0.71844 0.73075 0.73827 0.74618 0.75389 0.76534 0.79129 0.80193 0.81900 0.83869 0.83948 0.84443 0.86036 0.86204 0.86864 0.88390 0.88955 0.89361 0.90387 0.92131 0.92460 0.92746 0.93536 0.94339 0.94900 0.97264 0.98091 0.98877 0.99564 1.00210 1.01953 1.02714 1.03166 1.04564 1.05083 1.05914 1.07452 1.07603 1.11864 1.12740 1.14104 1.15309 1.16311 1.17318 1.18500 1.20004 1.21388 1.22403 1.22922 1.25431 1.28934 1.30710 1.35471 1.37576 1.41920 1.43612 1.44350 1.49934 1.50884 1.54040 1.67994 1.74330 1.74799 1.79389 5.86571 5.88583 5.89116 5.89208 5.91175 5.91379 8.64743 8.72269 22.23084 22.29899 22.38373 22.46463 22.48982 22.49870 22.51373 22.53872 22.54116 22.56101 22.58157 22.58556 22.59727 22.62978 22.64782 22.66674 22.70370 22.73391 22.76632 31.34594 31.48299 41.44901 41.51145 41.54224 41.54838 41.55610 217.52244 217.60497 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl Cl O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.072058 0.005986 -0.302420 -0.287305 -0.239036 -0.216269 -0.214804 -0.122153 0.021584 -0.538499 -0.386175 0.462236 -0.238340 0.380700 -0.432195 -0.344864 0.324356 -0.378903 -0.370549 -0.728476 -0.203252 0.339179 -0.680023 -0.315891 -0.348612 0.380164 -0.347593 -0.330722 0.239149 0.249572 0.215871 0.250641 0.198561 0.249382 0.255676 0.301571 0.264658 0.265523 0.363596 0.199139 0.196318 0.214478 0.230774 0.219875 0.276587 0.270075 0.287546 0.290823 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O O O O N N C C C C C C C C C C C C C C C C C C C 0.072058 0.005986 -0.302420 -0.287305 -0.239036 -0.216269 -0.214804 -0.122153 0.021584 -0.049778 0.080337 0.462236 0.209603 0.380700 -0.176518 -0.043293 0.324356 -0.114244 -0.105026 -0.364880 0.192205 0.339179 -0.014896 -0.039303 -0.078537 0.380164 -0.060047 -0.039899 0.00000 -1.13163474e+00 8.46277533e-01 -1.04820712e+00 3.90862659e+02 2.13672346e+01 2.43966302e+02 2.65307526e+01 -1.14468793e+01 1.97232415e+02 -0.9176 -0.0017 -0.0013 0.0014 3.3185 5.1952 9.3700 15.5217 20.9333 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0418 15.3520 20.8821 28.0553 35.1400 39.7508 50.0866 56.9829 63.4794 72.4285 76.1869 81.4740 109.9860 121.4283 136.7208 161.7459 170.5416 186.9867 189.8414 226.0232 232.2244 242.6311 247.2730 279.1781 294.2232 310.0454 322.3032 347.1924 361.8072 401.2275 405.3020 414.2913 417.2725 419.7086 439.1419 485.9014 500.0281 504.7316 511.7104 568.5046 577.4967 613.4486 621.9543 629.9671 648.7325 664.3337 716.6617 721.6519 733.4784 736.9434 750.1997 778.0678 781.8833 790.2974 812.5879 815.0885 830.7332 842.1721 849.6887 859.8680 866.0968 888.4502 920.8088 958.8596 981.5340 984.5315 989.4984 994.3065 996.2651 1007.9441 1013.9161 1045.0101 1070.9433 1078.5173 1095.2023 1108.1713 1111.7430 1119.3121 1139.3713 1153.3735 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