Gaussian 09 GINC-KIMIK2068 CBGUSER 000192490 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 364.22049999999973 0 1 AuxInfo=1/0/N:26,27,28,20,11,25,22,16,15,24,9,8,23,19,18,14,12,21,17,10,13,7,4,3,6,5,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:48OOOOO1OOC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;;s2s10;s1s12;s8;s9;s5s12s13;s3s15;s4s16s18;s11;s6s12;s14;s7s21;s20;s22s23;s24;s24;s2;s11;s11;s15;s16;s20;s22;s25;s26;s26;s26;s27;s27;s27;s3;s4;s28;s28;s28;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16234.inp" -scrdir="/scratch/" chk=000192490.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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 R50 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 14 15 15 16 16 18 20 20 21 22 22 23 24 24 25 26 26 26 27 27 27 28 28 28 10 14 13 28 18 42 19 43 17 21 47 23 48 9 10 15 11 16 13 20 29 30 14 17 21 17 22 18 31 19 32 19 24 33 23 25 34 25 26 27 35 36 37 38 39 40 41 44 45 46 1.393 1.3897 1.3835 1.4568 1.3818 0.9891 1.364 1.0027 1.2293 1.3497 1.049 1.3748 0.9989 1.4084 1.4682 1.4133 1.5056 1.4069 1.3661 1.5 1.1127 1.1161 1.4089 1.4673 1.4098 1.4714 1.3964 1.3853 1.0925 1.3932 1.0904 1.4234 1.3421 1.0901 1.4217 1.3997 1.0881 1.3981 1.4991 1.4961 1.0928 1.0973 1.0986 1.0989 1.101 1.0981 1.0989 1.0972 1.0917 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 18 19 21 23 9 9 10 8 8 11 1 1 8 9 9 9 20 20 29 14 14 17 2 2 10 1 1 12 8 8 18 9 9 19 5 5 12 3 3 15 4 4 16 11 11 24 6 6 12 14 14 25 7 7 21 20 20 26 22 22 23 24 24 24 36 36 37 24 24 24 39 39 40 2 2 2 44 44 45 1 2 3 4 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 14 28 42 43 47 48 10 15 15 11 16 16 8 13 13 20 29 30 29 30 30 17 21 21 10 17 17 12 22 22 18 31 31 19 32 32 12 13 13 15 19 19 16 18 18 24 33 33 12 23 23 25 34 34 21 25 25 26 27 27 23 35 35 36 37 38 37 38 38 39 40 41 40 41 41 44 45 46 45 46 46 118.7991 114.5365 111.2663 110.9539 111.1174 110.3949 122.6065 120.7329 116.6436 121.8035 119.5267 118.6542 110.216 122.1113 127.5606 110.795 110.8979 110.1265 108.8986 111.2925 104.6696 121.1905 117.6701 121.1382 116.9238 120.4572 122.4452 121.6523 115.2217 123.1254 119.1617 119.6165 121.2096 120.0213 120.9191 119.058 120.8928 125.4945 113.6087 125.1095 114.3133 120.5772 117.8769 122.1536 119.9688 124.8457 114.136 121.0149 123.4636 116.7514 119.7849 118.5305 120.4815 120.985 122.41 116.9159 120.674 121.1266 124.0505 114.8211 120.2143 120.7814 119.0044 112.931 111.2673 110.9597 107.0719 107.1557 107.1626 112.4171 111.8733 110.8249 107.0974 107.1847 107.1574 109.837 110.0502 101.5278 111.9319 111.3716 111.6426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 14 14 10 10 28 28 13 13 13 42 42 43 43 47 47 48 48 10 10 15 15 9 9 15 15 9 9 10 10 8 8 8 16 16 16 8 8 11 11 1 1 8 8 9 9 29 29 30 30 17 17 21 21 14 14 21 21 14 14 17 17 2 2 10 10 1 1 12 12 8 8 31 31 9 9 32 32 3 3 15 15 11 11 33 33 6 6 12 12 14 14 34 34 7 7 21 21 20 20 20 27 27 27 20 20 20 26 26 26 1 1 1 1 2 2 2 2 2 3 3 4 4 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 10 10 14 14 13 13 28 28 28 18 18 19 19 21 21 23 23 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 11 11 16 16 16 16 13 13 13 13 20 20 20 20 20 20 14 14 14 14 17 17 17 17 21 21 21 21 17 17 17 17 22 22 22 22 18 18 18 18 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 8 13 12 22 10 17 44 45 46 15 19 16 18 12 23 21 25 11 16 11 16 1 13 1 13 18 31 18 31 20 29 30 20 29 30 19 32 19 32 2 17 2 17 24 33 24 33 24 33 1 22 1 22 5 13 5 13 6 23 6 23 5 12 5 12 25 34 25 34 3 19 3 19 4 18 4 18 4 16 4 16 26 27 26 27 7 25 7 25 23 35 23 35 22 35 22 35 36 37 38 36 37 38 39 40 41 39 40 41 179.4994 3.0767 0.1571 179.8995 126.6031 -58.0722 63.0007 -60.6648 -179.0327 -3.0751 176.949 179.5465 -0.1417 -0.392 179.7227 -1.4161 178.7327 0.9814 179.5291 -177.4726 1.075 53.1317 -130.691 -128.355 47.8223 -1.0913 177.6568 -179.6343 -0.8862 78.5012 -160.4437 -45.0628 -100.0587 20.9964 136.3773 -0.2336 -179.7828 178.3598 -1.1893 169.6843 -5.5399 -6.0798 178.696 -136.7077 43.9609 101.0627 -78.2686 -13.8166 166.852 -0.9322 179.3461 179.4626 -0.2591 178.087 -1.2218 -2.3215 178.3698 -179.6756 0.2063 0.7189 -179.3992 10.0724 -170.6562 -174.8679 4.4035 -179.6915 0.9341 0.0466 -179.3278 -179.6999 0.2746 1.5726 -178.4529 179.7334 -0.5713 -0.7091 178.9862 0.213 -179.4689 -179.7642 0.554 -179.1536 0.3357 0.1344 179.6237 0.0934 179.9391 -179.7963 0.0494 0.2206 -179.7806 179.5917 -0.4095 179.5846 -0.4142 -0.2693 179.7319 6.2794 126.725 -114.0538 -173.2544 -52.8087 66.4124 16.152 136.7033 -103.772 -164.3297 -43.7785 75.7462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 21736 NPrTT= 112276 LenC2= 18474 LenP2D= 57054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.82D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00307 0.00686 0.00791 0.00940 0.01177 0.01384 0.01398 0.01591 0.01647 0.01726 0.01747 0.01834 0.01893 0.01913 0.01924 0.01944 0.01957 0.01985 0.01991 0.01993 0.02021 0.02038 0.02052 0.02077 0.02092 0.02101 0.02104 0.02117 0.02143 0.02149 0.02169 0.02277 0.02680 0.03256 0.03427 0.05605 0.06516 0.06989 0.07111 0.07274 0.07366 0.09900 0.10019 0.10138 0.10727 0.13257 0.15460 0.15759 0.15962 0.15986 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16010 0.16043 0.16061 0.16091 0.16190 0.16462 0.20190 0.21549 0.22268 0.22549 0.22947 0.23472 0.23913 0.24444 0.24575 0.24758 0.24950 0.24977 0.24987 0.24993 0.24996 0.25009 0.25022 0.25179 0.26049 0.26759 0.28928 0.29728 0.31773 0.31876 0.32212 0.32321 0.32844 0.32864 0.33012 0.33730 0.33805 0.33828 0.33880 0.33917 0.34012 0.34173 0.34363 0.34382 0.34503 0.34570 0.34763 0.34803 0.35021 0.35154 0.36738 0.37210 0.38486 0.39193 0.39619 0.41219 0.41244 0.41417 0.42684 0.43648 0.44850 0.45023 0.45749 0.45910 0.46347 0.46528 0.47433 0.47780 0.47858 0.48445 0.49642 0.49757 0.50332 0.50953 0.51525 0.55050 0.57983 0.59661 0.69857 0.77075 RFO step: Lambda=-7.25429755D-08. 1 2 3 0.00219201 0.00000182 0.00000000 0.00000083 0.00000003 0.00000003 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 R50 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 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 D109 2.64616 2.65675 2.64748 2.80964 2.67203 1.86463 2.63236 1.87893 2.47188 2.61846 1.97016 2.63745 1.88087 2.70797 2.78980 2.69058 2.88979 2.67282 2.64705 2.88111 2.09474 2.08387 2.68405 2.75726 2.69109 2.75498 2.65710 2.64300 2.06871 2.65913 2.06803 2.68249 2.57852 2.08025 2.67501 2.67115 2.06465 2.66995 2.87430 2.86901 2.06682 2.08610 2.09424 2.09485 2.08194 2.09324 2.09457 2.08129 2.09076 2.07909 2.10596 2.03147 1.95692 1.90022 1.84830 1.89029 2.13764 2.09186 2.05338 2.14262 2.06830 2.06948 1.97006 2.11288 2.19839 1.95645 1.88239 1.92753 1.90631 1.92692 1.86110 2.11682 2.06980 2.09632 2.05340 2.11604 2.11269 2.09003 2.06589 2.12719 2.10025 2.08083 2.10209 2.12138 2.09988 2.06183 2.09921 2.15700 2.02696 2.19363 1.98894 2.10061 2.09794 2.10153 2.08364 2.22898 1.99652 2.05726 2.13010 2.05712 2.09596 2.07021 2.09621 2.11672 2.09055 2.10038 2.09225 2.10346 2.17725 2.00239 2.11094 2.10664 2.06560 1.95173 1.93931 1.93644 1.88579 1.88867 1.85837 1.97554 1.93490 1.92546 1.88303 1.88013 1.86017 1.92247 1.91846 1.82654 1.93282 1.93982 1.92106 3.13016 0.05023 -0.03151 3.12376 2.24647 -0.94395 1.08654 -1.04785 -3.11022 -0.02850 3.11737 3.13385 0.00501 -0.01881 3.12214 -0.00862 3.12802 0.13109 -3.09181 -3.03783 0.02246 0.83298 -2.37388 -2.28186 0.79447 -0.02176 3.11367 3.09381 -0.05395 1.07439 -3.10968 -1.08221 -1.98585 0.11327 2.14074 -0.00354 -3.12970 3.06021 -0.06595 3.06230 -0.03057 -0.00909 -3.10196 -2.49279 0.68098 1.70524 -1.40418 -0.33585 2.83792 -0.00621 3.12121 -3.12394 0.00348 -3.12031 0.02440 -0.00294 -3.14141 3.13357 -0.00736 0.01555 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0.00006 -0.00004 0.00002 0.00001 -0.00008 0.00008 -0.00002 -0.00003 0.00005 -0.00002 0.00006 -0.00003 -0.00003 0.00006 -0.00005 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00005 0.00005 0.00006 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00005 0.00004 0.00000 0.00002 0.00003 -0.00005 0.00002 -0.00002 0.00000 0.00005 -0.00006 0.00004 -0.00005 0.00002 0.00001 0.00000 0.00008 -0.00006 -0.00008 0.00007 -0.00001 0.00002 -0.00004 -0.00004 0.00003 0.00002 0.00000 -0.00028 -0.00021 0.00018 0.00010 0.00002 -0.00038 -0.00008 -0.00011 -0.00007 0.00013 0.00019 0.00001 0.00008 0.00015 0.00015 0.00006 0.00005 0.00007 0.00008 0.00022 0.00023 -0.00077 -0.00084 -0.00092 -0.00099 -0.00017 -0.00013 -0.00002 0.00002 0.00030 0.00020 0.00028 0.00028 0.00018 0.00026 -0.00013 -0.00009 -0.00011 -0.00008 -0.00010 0.00030 -0.00002 0.00037 -0.00008 -0.00009 0.00001 0.00000 0.00002 0.00000 -0.00024 -0.00015 -0.00013 -0.00004 -0.00022 0.00031 -0.00033 0.00019 0.00003 0.00003 0.00014 0.00014 0.00063 0.00008 0.00021 -0.00033 0.00011 0.00011 0.00002 0.00003 0.00007 0.00000 0.00003 -0.00004 0.00003 -0.00004 0.00000 -0.00007 -0.00003 0.00004 0.00003 0.00010 0.00005 -0.00002 0.00007 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00101 -0.00109 -0.00109 -0.00095 -0.00102 -0.00103 -0.00147 -0.00152 -0.00152 -0.00154 -0.00158 -0.00158 -0.00005 -0.00002 0.00003 0.00009 -0.00004 0.00000 -0.00009 -0.00003 -0.00008 0.00002 0.00010 -0.00011 -0.00002 -0.00004 -0.00008 0.00010 0.00004 0.00006 0.00007 0.00006 0.00001 -0.00006 0.00007 0.00007 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00012 0.00017 0.00003 0.00009 0.00012 0.00008 0.00020 -0.00008 -0.00011 0.00015 0.00000 -0.00016 0.00011 -0.00008 -0.00004 -0.00002 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-0.00023 0.00012 -0.00017 0.00017 0.00013 0.00007 0.00008 0.00002 0.00056 0.00020 0.00007 -0.00028 0.00007 0.00008 0.00002 0.00004 0.00004 0.00003 0.00000 -0.00001 0.00006 0.00004 0.00005 0.00003 -0.00005 -0.00003 -0.00004 -0.00002 0.00024 0.00009 0.00026 0.00010 -0.00009 -0.00010 -0.00003 -0.00005 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00132 -0.00138 -0.00137 -0.00118 -0.00124 -0.00123 -0.00137 -0.00140 -0.00138 -0.00151 -0.00155 -0.00153 2.64611 2.65673 2.64750 2.80972 2.67199 1.86463 2.63228 1.87890 2.47180 2.61848 1.97025 2.63734 1.88084 2.70793 2.78973 2.69068 2.88983 2.67288 2.64712 2.88117 2.09474 2.08381 2.68412 2.75733 2.69109 2.75500 2.65708 2.64297 2.06872 2.65915 2.06803 2.68251 2.57852 2.08023 2.67505 2.67119 2.06465 2.66997 2.87429 2.86899 2.06682 2.08612 2.09425 2.09485 2.08195 2.09325 2.09459 2.08128 2.09072 2.07910 2.10609 2.03164 1.95695 1.90031 1.84842 1.89037 2.13784 2.09178 2.05327 2.14277 2.06830 2.06932 1.97017 2.11281 2.19835 1.95642 1.88236 1.92762 1.90629 1.92689 1.86112 2.11675 2.06979 2.09641 2.05341 2.11601 2.11269 2.09001 2.06590 2.12719 2.10033 2.08080 2.10203 2.12144 2.09981 2.06184 2.09916 2.15700 2.02702 2.19361 1.98897 2.10059 2.09795 2.10157 2.08359 2.22895 1.99646 2.05736 2.13018 2.05703 2.09597 2.07022 2.09620 2.11673 2.09051 2.10041 2.09225 2.10350 2.17735 2.00224 2.11093 2.10662 2.06562 1.95182 1.93927 1.93645 1.88572 1.88865 1.85840 1.97557 1.93504 1.92537 1.88291 1.88017 1.86016 1.92246 1.91844 1.82651 1.93291 1.93979 1.92107 3.12982 0.04992 -0.03137 3.12386 2.24644 -0.94444 1.08641 -1.04807 -3.11041 -0.02835 3.11753 3.13396 0.00514 -0.01858 3.12243 -0.00852 3.12813 0.13105 -3.09198 -3.03762 0.02254 0.83184 -2.37505 -2.28324 0.79305 -0.02182 3.11365 3.09399 -0.05372 1.07605 -3.10807 -1.08055 -1.98406 0.11500 2.14252 -0.00361 -3.12976 3.06003 -0.06612 3.06222 -0.03018 -0.00914 -3.10154 -2.49224 0.68151 1.70586 -1.40358 -0.33523 2.83852 -0.00625 3.12121 -3.12404 0.00342 -3.12054 0.02452 -0.00311 -3.14124 3.13371 -0.00728 0.01563 -3.12536 0.04796 -3.09722 3.13858 -0.00660 3.12870 -0.00317 0.00105 -3.13082 -3.13527 0.00178 0.01252 -3.13361 3.13803 -0.01620 -0.01868 3.11028 0.00045 -3.12848 -3.13711 0.01715 -3.12643 0.00010 -0.01797 3.10856 0.00239 -3.13429 -3.13978 0.00673 -0.00171 -3.13837 3.13004 -0.00662 -3.13882 -0.00205 -0.00217 3.13460 0.00837 2.11709 -2.10213 -3.11960 -1.01088 1.05308 0.08229 2.20095 -2.02580 -3.07358 -0.95493 1.10151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000013 0.009608 0.002192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.571438e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 14 15 15 16 16 18 20 20 21 22 22 23 24 24 25 26 26 26 27 27 27 28 28 28 10 14 13 28 18 42 19 43 17 21 47 23 48 9 10 15 11 16 13 20 29 30 14 17 21 17 22 18 31 19 32 19 24 33 23 25 34 25 26 27 35 36 37 38 39 40 41 44 45 46 1.4003 1.4059 1.401 1.4868 1.414 0.9867 1.393 0.9943 1.3081 1.3856 1.0426 1.3957 0.9953 1.433 1.4763 1.4238 1.5292 1.4144 1.4008 1.5246 1.1085 1.1027 1.4203 1.4591 1.4241 1.4579 1.4061 1.3986 1.0947 1.4071 1.0944 1.4195 1.3645 1.1008 1.4156 1.4135 1.0926 1.4129 1.521 1.5182 1.0937 1.1039 1.1082 1.1085 1.1017 1.1077 1.1084 1.1014 1.1064 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 13 18 19 21 23 9 9 10 8 8 11 1 1 8 9 9 9 20 20 29 14 14 17 2 2 10 1 1 12 8 8 18 9 9 19 5 5 12 3 3 15 4 4 16 11 11 24 6 6 12 14 14 25 7 7 21 20 20 26 22 22 23 24 24 24 36 36 37 24 24 24 39 39 40 2 2 2 44 44 45 1 2 3 4 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 14 28 42 43 47 48 10 15 15 11 16 16 8 13 13 20 29 30 29 30 30 17 21 21 10 17 17 12 22 22 18 31 31 19 32 32 12 13 13 15 19 19 16 18 18 24 33 33 12 23 23 25 34 34 21 25 25 26 27 27 23 35 35 36 37 38 37 38 38 39 40 41 40 41 41 44 45 46 45 46 46 120.6628 116.3945 112.123 108.8744 105.8999 108.3059 122.4778 119.8547 117.6499 122.7633 118.5048 118.5726 112.876 121.0592 125.9585 112.0961 107.8531 110.4395 109.2234 110.4043 106.6331 121.2847 118.5909 120.1102 117.6513 121.2403 121.048 119.7496 118.3667 121.8789 120.3355 119.2228 120.4408 121.546 120.3143 118.134 120.276 123.5872 116.1365 125.6857 113.9579 120.356 120.2033 120.4088 119.3839 127.7113 114.3922 117.8723 122.0457 117.8645 120.0897 118.6142 120.104 121.2793 119.7795 120.3427 119.8772 120.5192 124.7474 114.7285 120.9477 120.7013 118.3504 111.8257 111.1145 110.9497 108.0479 108.2129 106.4767 113.1903 110.8614 110.3205 107.8896 107.7233 106.5797 110.1496 109.9195 104.6533 110.7424 111.1436 110.0689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 14 14 10 10 28 28 13 13 13 42 42 43 43 47 47 48 48 10 10 15 15 9 9 15 15 9 9 10 10 8 8 8 16 16 16 8 8 11 11 1 1 8 8 9 9 29 29 30 30 17 17 21 21 14 14 21 21 14 14 17 17 2 2 10 10 1 1 12 12 8 8 31 31 9 9 32 32 3 3 15 15 11 11 33 33 6 6 12 12 14 14 34 34 7 7 21 21 20 20 20 27 27 27 20 20 20 26 26 1 1 1 1 2 2 2 2 2 3 3 4 4 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 10 10 14 14 13 13 28 28 28 18 18 19 19 21 21 23 23 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 11 11 16 16 16 16 13 13 13 13 20 20 20 20 20 20 14 14 14 14 17 17 17 17 21 21 21 21 17 17 17 17 22 22 22 22 18 18 18 18 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 8 13 12 22 10 17 44 45 46 15 19 16 18 12 23 21 25 11 16 11 16 1 13 1 13 18 31 18 31 20 29 30 20 29 30 19 32 19 32 2 17 2 17 24 33 24 33 24 33 1 22 1 22 5 13 5 13 6 23 6 23 5 12 5 12 25 34 25 34 3 19 3 19 4 18 4 18 4 16 4 16 26 27 26 27 7 25 7 25 23 35 23 35 22 35 22 35 36 37 38 36 37 38 39 40 41 39 40 179.3448 2.8778 -1.8052 178.9785 128.7131 -54.0844 62.2544 -60.0374 -178.2023 -1.6331 178.6122 179.5562 0.2869 -1.0775 178.8854 -0.4939 179.2223 7.5107 -177.1476 -174.0548 1.2869 47.7261 -136.0131 -130.7411 45.5197 -1.2466 178.4 177.2625 -3.091 61.5578 -178.1713 -62.0058 -113.7809 6.4901 122.6555 -0.203 -179.3185 175.3369 -3.7786 175.4569 -1.7513 -0.521 -177.7292 -142.8261 39.0175 97.703 -80.4534 -19.2428 162.6008 -0.3556 178.8323 -178.9884 0.1994 -178.7807 1.398 -0.1685 -179.9898 179.5406 -0.4215 0.8912 -179.0709 2.7159 -177.4694 179.8235 -0.3618 179.2574 -0.186 0.0587 -179.3847 -179.64 0.1002 0.7178 -179.542 179.7928 -0.9304 -1.0731 178.2038 0.0283 -179.247 -179.7407 0.984 -179.1451 0.001 -1.0444 178.1016 0.142 -179.5755 -179.8943 0.3881 -0.098 -179.8141 179.3386 -0.3775 -179.8407 -0.1181 -0.1248 179.5979 0.5554 121.3797 -120.365 -178.6721 -57.8479 60.4075 4.7932 126.1852 -115.9908 -176.0167 -54.6247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.22049999999973 AuxInfo=1/0/N:26,27,28,20,11,25,22,16,15,24,9,8,23,19,18,14,12,21,17,10,13,7,4,3,6,5,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:48OOOOO1OOC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;;s2s10;s1s12;s8;s9;s5s12s13;s3s15;s4s16s18;s11;s6s12;s14;s7s21;s20;s22s23;s24;s24;s2;s11;s11;s15;s16;s20;s22;s25;s26;s26;s26;s27;s27;s27;s3;s4;s28;s28;s28;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.639702 0.000000 5.843184 4.833471 0.000000 6.272578 6.270133 2.720228 0.000000 4.127409 2.899198 7.587515 8.901812 0.000000 4.867973 5.319568 9.636707 10.740523 2.634298 0.000000 5.530162 7.401838 11.056981 11.801775 5.169526 2.766430 0.000000 2.347295 2.891275 3.717614 4.161640 4.938891 6.583976 7.759064 0.000000 2.931138 4.095708 4.184951 3.654369 6.000161 7.458316 8.358285 1.408373 0.000000 1.393016 2.343520 4.907873 5.629125 3.625560 5.116532 6.383863 1.468248 2.523459 0.000000 2.911072 4.834100 5.688537 4.866152 6.131055 7.205104 7.802847 2.546665 1.505638 2.993429 0.000000 2.443616 3.743560 7.524226 8.411202 2.348721 2.430586 3.722560 4.256516 5.092822 2.800221 4.926781 0.000000 2.414540 1.383511 5.420017 6.531621 2.403486 4.371867 6.175328 2.543144 3.690403 1.366134 4.124364 2.459196 0.000000 1.389737 4.163129 7.082750 7.658432 3.620092 3.677108 4.143902 3.652603 4.270119 2.395221 4.002819 1.408881 2.790086 0.000000 3.468108 2.886634 2.455699 3.695401 5.404255 7.304391 8.681820 1.413291 2.452608 2.452392 3.843087 5.112187 3.089439 4.680318 0.000000 4.259230 5.023451 3.648079 2.361904 7.249591 8.833283 9.732774 2.432234 1.406866 3.798063 2.505533 6.466003 4.888057 5.627177 2.824071 0.000000 2.899051 2.478519 6.829242 7.969450 1.229281 2.915758 4.956136 3.884909 4.920839 2.487639 5.041225 1.467349 1.471438 2.505859 4.505782 6.214775 0.000000 4.622323 4.082552 1.381820 2.439882 6.745473 8.682115 9.989055 2.413405 2.808149 3.728986 4.313195 6.458887 4.431696 5.921503 1.385315 2.438868 5.870922 0.000000 4.949189 5.024257 2.356905 1.364020 7.573874 9.376796 10.471045 2.798064 2.425183 4.265217 3.791134 7.049548 5.189712 6.328206 2.439507 1.393182 6.616713 1.423368 0.000000 3.605300 4.715284 6.358240 5.614846 5.828104 7.035503 7.906096 3.234281 2.473998 3.402691 1.500024 5.016369 4.132148 4.435391 4.485035 3.384480 4.926806 5.024505 4.577526 0.000000 3.703042 4.963338 8.892508 9.806774 2.831963 1.349707 2.450786 5.659199 6.441694 4.208216 6.127894 1.409811 3.779746 2.411901 6.501556 7.827310 2.506019 7.854218 8.447317 6.141575 0.000000 2.352724 5.551290 8.073686 8.422979 4.812794 4.175051 3.654551 4.690690 5.058807 3.636473 4.551987 2.466825 4.182971 1.396429 5.759926 6.347392 3.804626 6.896369 7.155881 5.138184 2.827791 0.000000 4.158120 6.184570 9.715211 10.428580 4.250800 2.360166 1.374770 6.387127 6.997316 5.024140 6.503626 2.449505 4.904444 2.770328 7.328664 8.370290 3.803099 8.626251 9.096539 6.671555 1.421698 2.425583 0.000000 3.852367 5.072522 7.512136 6.945064 5.502556 6.380580 7.164926 4.144587 3.646782 3.850079 2.520269 4.669330 4.319560 4.270487 5.452645 4.694063 4.724380 6.180374 5.866259 1.342081 5.571370 4.872971 6.046193 0.000000 3.639460 6.424052 9.350603 9.808644 5.054918 3.649407 2.363210 5.983955 6.408733 4.796562 5.828204 2.835329 5.061794 2.403415 7.011638 7.723237 4.302509 8.207459 8.527847 6.237690 2.450278 1.399727 1.398080 5.741153 0.000000 5.129726 5.590018 8.390090 7.861374 5.819206 6.782131 7.809583 5.258266 4.852935 4.920272 3.894483 5.477628 5.056642 5.394962 6.435086 5.774627 5.320321 7.135341 6.853289 2.475626 6.228575 6.067364 6.821266 1.499146 6.749971 0.000000 3.539105 5.583450 8.275185 7.837854 5.395592 5.645609 5.952373 4.646685 4.294186 4.024317 3.036890 4.065633 4.525673 3.555381 6.035332 5.491829 4.567918 6.915237 6.690429 2.507627 4.720745 3.817009 4.913008 1.496138 4.511187 2.523681 0.000000 4.694431 1.456837 5.791907 7.060593 2.963076 5.539648 7.875183 3.987278 4.947127 3.458615 5.484897 4.404880 2.389662 5.056277 4.081503 5.826996 3.010639 5.098515 5.898361 4.961844 5.444822 6.441103 6.761706 5.122736 7.179031 5.236174 5.802563 0.000000 3.825481 5.905024 6.145764 4.840167 7.228516 8.178552 8.541616 3.442826 2.168031 4.050219 1.112738 5.914600 5.226428 4.880852 4.609183 2.617311 6.129170 4.819092 4.001419 2.137640 7.052970 5.203182 7.282971 3.109489 6.467364 4.414067 3.567982 6.543983 0.000000 2.192071 4.923354 6.203818 5.652659 5.775484 6.497721 6.832486 2.772343 2.160829 2.771695 1.116129 4.216763 3.946050 3.126404 4.143905 3.327351 4.623411 4.833251 4.509596 2.170653 5.326028 3.490631 5.546698 2.685224 4.771624 4.176585 2.611906 5.689741 1.764361 0.000000 3.726340 2.431790 2.753283 4.597938 4.920161 6.916934 8.484695 2.171863 3.436515 2.636717 4.715743 4.919007 2.850881 4.724355 1.092487 3.916162 4.160183 2.163577 3.438337 5.248555 6.246365 5.886352 7.177275 6.060201 7.021415 6.960294 6.548877 3.740431 5.569748 4.871671 0.000000 4.994444 6.005592 4.502588 2.573040 8.124229 9.597904 10.338673 3.428107 2.178270 4.695944 2.716778 7.236071 5.814266 6.319486 3.914288 1.090440 7.080278 3.422906 2.146097 3.533277 8.553590 6.899284 9.000082 4.846357 8.265800 5.885947 5.678014 6.702273 2.382414 3.626127 5.006336 0.000000 4.398179 4.779753 6.057916 5.189719 6.260709 7.761672 8.856475 3.462346 2.665896 3.901968 2.185340 5.786796 4.506498 5.322250 4.481741 3.218972 5.458888 4.814055 4.283190 1.090116 6.964061 6.138494 7.614188 2.120663 7.253315 2.701376 3.498789 4.862302 2.643968 3.100573 5.282932 3.305704 0.000000 2.560665 6.103735 7.984934 8.074027 5.757556 5.263148 4.532162 4.714018 4.854057 3.951898 4.288816 3.445794 4.779797 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7.663489 3.239977 5.189537 5.452363 5.797835 2.179014 5.911687 1.108549 2.842272 4.867130 5.289872 4.766559 6.985938 6.996522 3.451758 5.928710 6.670874 1.792335 1.775927 0.000000 3.234632 6.095090 8.232644 7.663346 6.252093 6.305909 6.183988 4.586779 4.085339 4.099684 2.759118 4.380541 4.965747 3.387329 6.006391 5.243447 5.134096 6.825825 6.510105 2.733369 5.118692 3.278639 5.043712 2.199109 4.209847 3.524915 1.101714 6.644571 3.216706 2.060907 6.603979 5.365462 3.824063 3.025085 4.650624 4.368762 3.858687 3.837564 0.000000 3.742037 5.923116 9.054919 8.837696 5.422481 5.205737 5.238575 5.292025 5.140617 4.419579 3.978109 3.819537 4.797120 3.373105 6.665587 6.431434 4.562836 7.684338 7.593470 3.307093 4.243439 3.411023 4.264008 2.174792 3.870978 2.796678 1.107696 6.154473 4.623869 3.502255 7.054864 6.695366 4.198256 3.681092 4.418731 3.822560 3.123822 2.628042 1.786202 0.000000 4.799700 7.049674 9.506745 8.776213 7.030969 6.981832 6.844472 5.912017 5.322357 5.432754 3.871749 5.470365 6.056174 4.796288 7.324189 6.377427 6.112728 8.099601 7.695932 3.247411 5.996912 4.702658 5.916766 2.168479 5.300612 2.853531 1.108401 7.260555 4.092931 3.554416 7.926395 6.346221 4.140064 4.602115 5.644040 3.848823 2.671915 3.251669 1.784884 1.776578 0.000000 6.052810 4.595982 0.986719 3.685277 7.218196 9.320712 10.993745 4.020150 4.770629 5.002610 6.288286 7.427501 5.279880 7.196843 2.611049 4.433185 6.581086 2.005942 3.235441 6.880349 8.748813 8.311889 9.696854 8.043971 9.495822 8.805596 8.927266 5.645791 6.797550 6.763518 2.481040 5.362710 6.524555 8.382969 10.403071 8.386684 9.808127 9.067125 8.587091 9.267114 9.885536 0.000000 6.864493 6.473025 2.154664 0.994285 9.205546 11.121922 12.408189 4.647291 4.417631 6.087332 5.758406 8.878169 6.877021 8.243517 3.842119 3.243606 8.303335 2.449598 1.955789 6.616318 10.290726 9.128635 11.023498 7.968469 10.495042 8.880425 8.872905 7.406061 5.737813 6.433803 4.555200 3.599117 6.237307 8.872999 11.266397 8.440235 9.670405 9.487594 8.445752 9.545688 9.602639 3.114643 0.000000 5.111441 2.133478 6.870352 8.307772 2.285000 4.726651 7.272171 4.885255 5.964575 4.078106 6.374984 4.206331 2.762406 5.171832 5.036281 6.964693 2.805767 6.192885 7.082260 5.624338 4.961129 6.511688 6.345499 5.729940 7.000158 5.505134 6.597078 1.101369 7.385459 6.634919 4.528130 7.863062 5.328546 7.310416 8.084709 5.193981 6.539620 4.984079 6.979575 6.254085 7.541110 6.482997 8.421651 0.000000 4.729951 2.134366 6.262018 7.192626 3.479453 5.697553 7.897595 4.065515 4.822753 3.605019 5.127697 4.564521 2.745155 5.128364 4.424428 5.739781 3.371858 5.410115 6.012714 4.206856 5.577473 6.451846 6.816074 4.464746 7.181811 4.195611 5.620373 1.106382 6.026401 5.613599 4.301966 6.513923 3.703048 7.062999 8.234276 3.669421 5.236807 3.971537 6.071977 5.539713 6.487627 6.120738 7.441041 1.816652 0.000000 5.638996 2.061217 5.694554 7.199807 3.894205 6.417665 8.855406 4.583935 5.595030 4.333399 6.302341 5.457539 3.328705 6.114197 4.366135 6.278393 4.049546 5.225961 6.139302 5.665045 6.461558 7.511985 7.801134 6.136264 8.247623 5.986396 7.263940 1.100206 7.189161 6.810852 3.911600 7.178387 5.087390 8.138244 9.334225 5.400678 7.027063 5.772276 7.578070 7.181063 8.188837 5.322434 7.203185 1.815937 1.808295 0.000000 4.792679 4.469859 9.024907 10.329838 1.611054 1.042561 3.781594 6.172820 7.207736 4.743527 7.187446 2.435529 3.731457 3.846425 6.746359 8.530527 2.297976 8.140116 8.952309 6.668971 1.948956 4.650142 3.243875 6.249568 4.396615 6.302561 6.243937 4.531260 8.273084 6.850798 6.251360 9.379116 6.994310 5.722481 5.355002 6.656700 7.157797 5.437071 6.473826 5.413585 7.159068 8.646763 10.574666 3.749294 4.881019 5.461780 0.000000 6.006766 7.300442 11.351382 12.305515 4.744980 2.214266 0.995312 8.118844 8.866347 6.663369 8.460441 3.846460 6.191088 4.620979 8.958795 10.255989 4.819144 10.324854 10.923262 8.127656 2.427999 4.411292 1.952227 7.391514 3.248105 7.626473 6.692415 7.568827 9.418159 7.761056 8.645670 10.941875 8.798646 5.387359 3.610831 8.360393 8.177840 6.760000 6.769840 5.670569 7.350050 11.086432 12.684689 6.906981 7.710930 8.579264 3.251080 0.000000 0.2803961 0.1112936 0.1007881 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= 306 306 306 306 306 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 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= 21736 NPrTT= 112276 LenC2= 18384 LenP2D= 56600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.95D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 306 306 306 307 307 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1336.60846932762 -1336.77128332530 -0.162813997679 -1336.90257705778 -0.131293732486 -1335.69341492763 1.209162130154 -1336.96995948349 -1.276544555863 -1337.08409946972 -0.114139986232 -1337.08806249531 -0.003963025590 -1337.08962045513 -0.001557959823 -1337.08980033413 -0.000179878995 -1337.08984000736 -0.000039673234 -1337.08978197670 0.000058030666 -1337.08980130402 -0.000019327324 -1337.08979158210 0.000009721920 -1337.08980211725 -0.000010535148 -1337.08980261146 -0.000000494208 -1337.08980261471 -0.000000003250 -1337.08980261489 -0.000000000180 -1337.08980261496 -0.000000000076 -1337.08980261503 -0.000000000066 -1337.08980262 19 1.332159038556e+03 -8.481423941474e+03 3.134255534202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 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. 6.45361686e-01 5.48983118e-02 -5.82845723e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 8 6 6 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 -0.000152693 0.000043250 -0.005105329 0.003327306 0.006069557 0.000711050 0.012140855 0.016590328 -0.012684199 0.028607975 0.012404931 -0.003469712 -0.039273894 -0.009233734 -0.081641071 -0.011052521 -0.004418905 -0.044548665 -0.020782274 -0.001942030 -0.011372956 -0.004062711 0.004182963 -0.016151961 0.002631489 -0.000931696 0.013918745 0.010175423 0.002628912 0.026799100 -0.008027040 0.002823961 0.017072633 0.006985725 -0.000937117 0.000954682 -0.014969645 0.004477884 -0.011415765 -0.000273840 0.002120749 0.010785533 -0.001894571 -0.000898529 -0.001110860 -0.006051860 -0.001252656 -0.000641926 0.035037474 0.010143019 0.080315988 0.001624223 -0.010675368 0.011202579 -0.011869504 0.000330507 -0.004683860 0.008406806 0.007752516 0.003028015 0.001646334 0.002267130 0.022785559 -0.001794269 0.001283684 0.005117764 0.006835729 0.000152987 -0.002907454 -0.007541548 -0.010222881 -0.005893219 0.003090491 0.000886352 0.007643478 0.002448996 -0.006506527 -0.005250051 -0.005297617 0.007726015 0.006102821 0.003757586 0.005488584 -0.013013849 0.003057843 0.002755892 -0.003116844 0.009875893 -0.004461385 -0.003246777 0.000018645 0.001115023 -0.000755269 0.001037163 -0.000590826 0.001631425 0.003530830 -0.004664483 -0.004038066 0.002833231 0.000283787 0.001699434 -0.001372923 -0.000165671 -0.000609285 0.005012718 0.000305937 -0.001166692 -0.003447061 -0.004593586 0.002576365 -0.005445975 -0.000089630 -0.004054078 -0.001657731 -0.001639280 0.001151231 -0.004193233 -0.001846565 -0.003776300 -0.001848045 -0.004377388 0.004167544 0.003210570 0.000327938 0.001173789 -0.004609269 -0.005739489 0.004245729 -0.001606020 -0.002884999 -0.002606784 0.002547548 -0.008894590 0.001703907 0.001753654 -0.006504666 -0.006911297 -0.005321994 0.001093689 0.021390758 0.002951732 0.000216403 0.003994141 0.081641071 0.013369308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1337.11374374871 -1337.11375480337 -0.000011054662 -1337.11375448026 0.000000323116 -1337.11375484636 -0.000000366107 -1337.11375486045 -0.000000014087 -1337.11375486907 -0.000000008622 -1337.11375486966 -0.000000000587 -1337.11375486966 -0.000000000005 -1337.11375486961 0.000000000058 -1337.11375487 9 1.330866856995e+03 -8.418465438319e+03 3.103416559716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 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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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13230 0.85933 0.94614 0.91122 1.03021 1.24335 1.16873 0.19658 0.44721 0.33078 1.13232 0.85940 0.94066 0.91606 1.22927 1.16047 1.03859 0.40876 0.38347 0.23006 1.13225 0.85955 0.93937 0.90072 1.16729 1.15330 1.14681 0.42700 0.38877 0.37048 1.13230 0.85944 0.94889 0.89912 1.03205 1.19663 1.22810 0.28484 0.40024 0.44078 1.13248 0.85927 0.95837 0.90444 1.22319 1.06803 1.08981 0.40750 0.42153 0.29944 1.13228 0.85948 0.94110 0.90723 1.18498 1.26976 1.00346 0.41553 0.51494 0.22941 1.13230 0.85945 0.94797 0.90172 1.02632 1.30913 1.12104 0.29116 0.52399 0.31602 1.17424 0.81382 0.74301 0.46224 0.87632 0.87273 0.88420 -0.11393 -0.01464 -0.00335 1.17441 0.81383 0.75337 0.42138 0.90193 0.83925 0.82822 -0.11479 -0.00059 -0.04316 1.17444 0.81360 0.76682 0.46431 0.88566 0.80932 0.82158 -0.07581 0.24212 0.03033 1.17421 0.81408 0.71875 0.73470 0.93706 0.86488 0.89361 0.22901 0.12182 0.15888 1.17417 0.81384 0.73968 0.46365 0.91155 0.85085 0.90794 -0.10825 0.27669 -0.12873 1.17430 0.81387 0.75003 0.39073 0.87223 0.87127 0.82862 0.01407 0.23035 -0.06622 1.17436 0.81373 0.76683 0.35386 0.73897 0.84731 0.96775 0.02437 0.18835 -0.08811 1.17430 0.81397 0.74447 0.57113 0.89719 0.86348 0.87807 0.10051 0.23137 0.22606 1.17431 0.81401 0.74612 0.56688 0.91335 0.85932 0.86860 0.16102 0.23019 0.25077 1.17448 0.81373 0.77584 0.32355 0.92037 0.73483 0.86368 0.00334 0.18977 0.04245 1.17435 0.81396 0.76121 0.33368 0.89726 0.80972 0.85470 0.02825 0.09842 0.09125 1.17440 0.81393 0.77175 0.33028 0.77274 0.89224 0.88218 0.00836 0.10300 0.09726 1.17444 0.81404 0.74897 0.50728 0.89286 0.83598 0.85455 0.11403 0.15368 0.20855 1.17433 0.81386 0.76079 0.34955 0.91022 0.83010 0.82203 0.09482 0.21107 0.00921 1.17429 0.81411 0.74327 0.54895 0.91075 0.80726 0.92615 0.07055 0.25389 0.14983 1.17435 0.81394 0.76549 0.33967 0.76806 0.84015 0.95207 0.01545 0.20662 0.01184 1.17448 0.81410 0.75685 0.37963 0.87685 0.83310 0.83084 -0.04386 0.03984 -0.04974 1.17436 0.81409 0.75083 0.55800 0.92260 0.77013 0.92633 0.04436 0.24422 0.10674 1.17423 0.81431 0.72509 0.72776 0.92634 0.89710 0.89659 0.24923 0.18988 0.19198 1.17420 0.81428 0.72313 0.73666 0.90147 0.92542 0.90095 0.19455 0.22389 0.18909 1.17438 0.81427 0.74894 0.69842 0.99620 0.81194 0.81504 0.20391 0.12692 0.12963 0.51140 0.26510 0.51071 0.25286 0.51016 0.21946 0.51142 0.22320 0.51551 0.25357 0.51063 0.22840 0.50987 0.23133 0.51156 0.26270 0.50756 0.27346 0.50735 0.27247 0.51385 0.25972 0.50693 0.26977 0.50685 0.27058 0.47739 0.14413 0.47125 0.14021 0.50602 0.21449 0.51254 0.27055 0.51407 0.25757 0.42915 0.17272 0.47032 0.14031 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O O C C 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 -0.265850 -0.299068 -0.485521 -0.422392 -0.364063 -0.458172 -0.429118 0.305346 0.426152 0.067626 -0.647009 0.098605 0.120754 0.212581 -0.500545 -0.584581 0.157980 0.137194 0.153858 -0.304389 0.024020 -0.399057 0.112349 0.387904 -0.311658 -0.792494 -0.783642 -0.519660 0.223493 0.236430 0.270374 0.265382 0.230919 0.260969 0.258795 0.225743 0.218985 0.220180 0.226431 0.223307 0.222570 0.378483 0.388538 0.279483 0.216916 0.228360 0.398131 0.389364 0.00000 9.54613999e-01 -1.09242961e-01 -2.70991624e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4264 -0.2777 -0.6888 2.5375 -177.5347 -153.2447 -156.4933 9.2612 -12.6008 -3.7765 -15.1104 9.1795 5.9309 9.2612 -12.6008 -3.7765 -22.6574 31.3177 16.6638 17.3539 39.1084 -58.9120 -0.7023 -3.6733 -21.1894 -28.8397 -9864.7300 -2491.0954 -2382.1515 -186.4495 -134.8359 -264.1527 195.2172 -260.9907 308.5735 -1875.3242 -1987.1979 -829.3041 -23.3622 -125.7721 -121.2498 0 -1337.1137549 4.442E-9 2.195E-5 -11.2342489,6.824755,4.4094939,6.8854801,-9.3684163,-2.807717 C01 [X(C21H20O7)] 0.954614 -0.109243 -0.2709916 @ -0.000001540 -0.000030849 -0.000030206 0.000005140 0.000024677 0.000008393 -0.000019850 -0.000002560 0.000000131 -0.000032373 0.000024259 -0.000030226 0.000018937 -0.000011114 0.000030413 -0.000054504 -0.000000514 0.000078428 0.000030054 -0.000000369 -0.000045997 -0.000027008 -0.000036959 0.000036245 -0.000028338 0.000029100 -0.000022195 0.000020537 0.000021919 0.000038306 -0.000002305 0.000006505 0.000011497 -0.000001352 -0.000008497 0.000024953 -0.000000830 -0.000014192 0.000001556 0.000019346 0.000017314 0.000049961 0.000017108 -0.000001327 -0.000005267 -0.000001458 0.000000498 0.000007471 -0.000005049 0.000030865 -0.000052030 0.000014985 0.000023471 -0.000017859 0.000068363 0.000010821 0.000023565 -0.000018802 -0.000019343 0.000007530 -0.000048302 -0.000005730 -0.000060232 0.000020611 0.000002556 -0.000008075 -0.000045735 -0.000005144 0.000028911 0.000004869 0.000010437 0.000012062 -0.000019034 -0.000005199 -0.000006368 -0.000005366 0.000000005 0.000011013 -0.000002609 -0.000005036 -0.000026256 0.000007638 -0.000026906 -0.000024629 0.000005165 0.000004911 0.000002137 -0.000001208 -0.000007589 -0.000003504 -0.000004596 0.000003261 -0.000007568 -0.000002518 -0.000000350 0.000005536 0.000014107 0.000002383 0.000000792 -0.000002342 0.000002003 0.000001293 -0.000001974 -0.000000708 -0.000004041 0.000009348 -0.000005420 -0.000012307 0.000009688 -0.000011559 0.000004343 -0.000005790 -0.000000995 -0.000001560 -0.000002706 0.000013433 0.000004929 -0.000011030 0.000011675 0.000007989 -0.000000732 -0.000013774 -0.000003115 0.000008782 0.000001750 0.000006655 -0.000006396 -0.000019360 0.000027505 0.000002333 0.000000209 -0.000004212 0.000006430 -0.000002249 0.000003705 0.000007404 0.000001216 -0.000003949 0.000061123 -0.000004500 -0.000084081 0.000001777 -0.000003029 0.000018361 364.22049999999973 AuxInfo=1/0/N:26,27,28,20,11,25,22,16,15,24,9,8,23,19,18,14,12,21,17,10,13,7,4,3,6,5,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:48OOOOO1OOC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;;s2s10;s1s12;s8;s9;s5s12s13;s3s15;s4s16s18;s11;s6s12;s14;s7s21;s20;s22s23;s24;s24;s2;s11;s11;s15;s16;s20;s22;s25;s26;s26;s26;s27;s27;s27;s3;s4;s28;s28;s28;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000192490 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H20O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 364.22049999999973 0 1 AuxInfo=1/0/N:26,27,28,20,11,25,22,16,15,24,9,8,23,19,18,14,12,21,17,10,13,7,4,3,6,5,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:48OOOOO1OOC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;;s2s10;s1s12;s8;s9;s5s12s13;s3s15;s4s16s18;s11;s6s12;s14;s7s21;s20;s22s23;s24;s24;s2;s11;s11;s15;s16;s20;s22;s25;s26;s26;s26;s27;s27;s27;s3;s4;s28;s28;s28;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17213.inp" -scrdir="/scratch/" chk=000192490-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000192490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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| 0.000251 0.000071 0.091996 0.024912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.560558e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2647.0682932069 320 752 320 101 101 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 0 364.22049999999973 AuxInfo=1/0/N:26,27,28,20,11,25,22,16,15,24,9,8,23,19,18,14,12,21,17,10,13,7,4,3,6,5,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:48OOOOO1OOC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;;s2s10;s1s12;s8;s9;s5s12s13;s3s15;s4s16s18;s11;s6s12;s14;s7s21;s20;s22s23;s24;s24;s2;s11;s11;s15;s16;s20;s22;s25;s26;s26;s26;s27;s27;s27;s3;s4;s28;s28;s28;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.693019 0.000000 5.964316 4.907949 0.000000 6.377362 6.360648 2.700288 0.000000 4.183407 2.910608 7.610995 9.015502 0.000000 4.900845 5.276357 9.651987 10.822742 2.557413 0.000000 5.614958 7.413521 11.190439 11.981781 5.113498 2.756394 0.000000 2.397396 2.918206 3.782885 4.228079 4.997403 6.611119 7.863189 0.000000 2.968572 4.162132 4.252560 3.730294 6.138586 7.547098 8.503209 1.432996 0.000000 1.400288 2.397160 4.983425 5.702154 3.698093 5.140157 6.453206 1.476300 2.550472 0.000000 2.982122 4.913005 5.775080 4.955838 6.349902 7.380526 8.018763 2.600723 1.529213 3.058058 0.000000 2.444504 3.778722 7.602259 8.507526 2.400920 2.458026 3.733423 4.293537 5.158865 2.825211 5.050072 0.000000 2.438619 1.400985 5.476878 6.619030 2.438511 4.345667 6.190831 2.563235 3.759499 1.400758 4.234821 2.475558 0.000000 1.405891 4.239045 7.217602 7.779059 3.694417 3.731491 4.209243 3.720826 4.332194 2.438299 4.100586 1.420339 2.840616 0.000000 3.545251 2.918215 2.502538 3.717049 5.416664 7.305071 8.782458 1.423795 2.472244 2.481440 3.892833 5.154842 3.103437 4.774271 0.000000 4.300587 5.084566 3.680476 2.427480 7.373255 8.912089 9.882019 2.447148 1.414397 3.821288 2.531389 6.527628 4.948642 5.690507 2.816908 0.000000 2.875777 2.491328 6.852945 8.034806 1.308062 2.892632 4.930183 3.884383 4.975264 2.488775 5.158443 1.459082 1.457874 2.509708 4.494270 6.260758 0.000000 4.709165 4.139564 1.413978 2.440732 6.783818 8.701035 10.110640 2.448432 2.843879 3.774466 4.369253 6.517036 4.472669 6.023864 1.398616 2.440336 5.883652 0.000000 5.022769 5.095437 2.375800 1.392986 7.665644 9.433411 10.616375 2.835105 2.462344 4.309459 3.841583 7.117643 5.251936 6.418992 2.444959 1.407150 6.655990 1.419513 0.000000 3.418155 4.603263 6.466414 5.867830 5.827844 6.926639 7.804037 3.179662 2.533175 3.256935 1.524619 4.853993 4.019024 4.242829 4.460927 3.560541 4.804526 5.098169 4.740083 0.000000 3.733938 4.983403 8.974064 9.922081 2.834810 1.385631 2.431912 5.714642 6.534676 4.248829 6.287919 1.424060 3.792531 2.445650 6.553785 7.916023 2.498321 7.922803 8.534040 6.006032 0.000000 2.414950 5.642809 8.270617 8.599028 4.870706 4.229829 3.732816 4.805654 5.157298 3.706070 4.674187 2.470600 4.245776 1.406078 5.908198 6.454663 3.806240 7.055729 7.298512 4.963923 2.844975 0.000000 4.219320 6.225092 9.851212 10.587679 4.249664 2.399429 1.395679 6.479806 7.115042 5.086726 6.680280 2.460295 4.935150 2.813569 7.428507 8.490207 3.794355 8.742495 9.223343 6.537651 1.415557 2.459329 0.000000 3.736617 5.134473 7.708963 7.226403 5.680918 6.383675 7.071612 4.211792 3.771131 3.848051 2.594477 4.600146 4.372305 4.119025 5.546366 4.890629 4.760933 6.341382 6.075461 1.364492 5.508177 4.664345 5.925645 0.000000 3.702414 6.490432 9.532357 9.988804 5.077588 3.695810 2.436484 6.093920 6.521048 4.862618 5.979706 2.833353 5.106707 2.424613 7.146073 7.844429 4.292294 8.357259 8.672866 6.081293 2.447979 1.413512 1.412877 5.548577 0.000000 4.896396 5.448922 8.538369 8.190948 5.758509 6.517786 7.464813 5.233762 4.958183 4.777484 3.969104 5.188568 4.908207 5.083930 6.433736 6.002451 5.135112 7.250295 7.074675 2.506636 5.921024 5.717850 6.470709 1.521014 6.374309 0.000000 3.727851 6.009470 8.605889 8.101462 6.028747 6.127072 6.218974 4.926889 4.498312 4.348119 3.162667 4.440350 4.969921 3.757112 6.339254 5.681010 5.051678 7.205089 6.933287 2.555047 5.099217 3.842526 5.157449 1.518216 4.579988 2.559384 0.000000 4.775945 1.486795 5.951219 7.282926 2.981930 5.443315 7.815908 4.100956 5.123619 3.568645 5.653405 4.431637 2.454647 5.130553 4.190698 6.017883 3.053058 5.253105 6.092948 4.956703 5.428753 6.513870 6.753484 5.285211 7.206773 5.172097 6.313182 0.000000 4.007234 5.918174 6.154555 4.830955 7.450248 8.436381 8.924844 3.478580 2.146300 4.132639 1.108486 6.118628 5.322945 5.102526 4.617077 2.555667 6.265769 4.804442 3.962353 2.160113 7.316846 5.511266 7.612308 3.159914 6.808623 4.473813 3.650813 6.613037 0.000000 2.439766 5.203001 6.319374 5.661541 6.218321 6.903764 7.231148 2.930175 2.175385 3.018732 1.102735 4.556735 4.264914 3.410530 4.285696 3.272290 4.961230 4.917393 4.515582 2.170899 5.698490 3.743288 5.906206 2.766723 5.064136 4.268754 2.783680 6.050835 1.773288 0.000000 3.810487 2.445109 2.785636 4.606716 4.876671 6.884843 8.564479 2.178870 3.459566 2.667403 4.773310 4.954631 2.840370 4.827622 1.094713 3.911513 4.124181 2.169323 3.440277 5.184946 6.283766 6.044425 7.267980 6.129271 7.157976 6.897080 6.886354 3.802773 5.594745 5.058662 0.000000 5.033132 6.074989 4.527094 2.634872 8.281289 9.707573 10.512227 3.447226 2.181897 4.724259 2.728388 7.310735 5.888976 6.381812 3.910783 1.094357 7.147181 3.422004 2.151731 3.780785 8.661159 7.000431 9.134725 5.075237 8.390903 6.198272 5.814809 6.909838 2.281936 3.499325 5.005326 0.000000 4.100234 4.370551 6.106621 5.541592 5.965348 7.392775 8.569665 3.269173 2.707520 3.568164 2.218672 5.414855 4.127560 4.995460 4.318565 3.482338 5.074130 4.828885 4.489230 1.100820 6.613590 5.880837 7.308975 2.116148 6.984163 2.672973 3.530114 4.535658 2.692193 3.104507 5.034558 3.733022 0.000000 2.638232 6.221766 8.234370 8.284264 5.829877 5.322322 4.623223 4.858650 4.961436 4.036109 4.394100 3.455520 4.861756 2.170670 5.996189 6.145731 4.679122 6.993112 7.062670 4.952610 3.937443 1.092563 3.454388 4.772815 2.189840 6.010426 3.847199 7.183434 5.073177 3.345369 6.286949 6.572865 5.943687 0.000000 4.595100 7.565766 10.402753 10.726209 6.143335 4.556610 2.648374 6.989317 7.295385 5.840798 6.653340 3.926833 6.175773 3.424506 8.063794 8.571165 5.385705 9.218488 9.451474 6.831665 3.428072 2.184689 2.158710 6.242220 1.093715 7.095730 5.090065 8.290811 7.376139 5.662062 8.123709 9.034736 7.797914 2.539209 0.000000 5.293559 5.175632 8.117606 7.797939 5.885556 7.025390 8.272910 5.150312 4.899889 4.885805 4.150959 5.678285 4.919727 5.660377 6.194678 5.797662 5.347664 6.910509 6.748580 2.628702 6.527165 6.470329 7.240199 2.186462 7.209301 1.103914 3.516316 4.734362 4.620370 4.691803 6.656407 6.012713 2.318744 6.774760 8.001911 0.000000 5.792857 6.556585 9.487435 8.925822 6.751250 7.282056 7.977108 6.209297 5.776836 5.803573 4.625649 6.083770 5.995408 5.915778 7.440386 6.734701 6.155609 8.185283 7.884475 3.247247 6.687940 6.364791 7.084554 2.180844 6.931115 1.108223 2.825380 6.239297 4.928865 4.884147 7.957172 6.780253 3.453054 6.577433 7.532268 1.790202 0.000000 4.879534 5.257874 8.913293 8.861981 5.049121 5.636786 6.693056 5.518095 5.503022 4.784504 4.625907 4.638220 4.656615 4.793828 6.682880 6.671059 4.591712 7.655689 7.663488 3.239977 5.189537 5.452363 5.797836 2.179014 5.911687 1.108549 2.842272 4.867129 5.289872 4.766559 6.985938 6.996521 3.451758 5.928710 6.670874 1.792335 1.775927 0.000000 3.234631 6.095089 8.232644 7.663346 6.252093 6.305908 6.183988 4.586778 4.085339 4.099683 2.759117 4.380540 4.965747 3.387328 6.006390 5.243446 5.134096 6.825825 6.510104 2.733369 5.118691 3.278639 5.043712 2.199109 4.209847 3.524915 1.101714 6.644571 3.216705 2.060906 6.603978 5.365462 3.824063 3.025085 4.650624 4.368762 3.858687 3.837564 0.000000 3.742036 5.923116 9.054919 8.837696 5.422480 5.205737 5.238575 5.292025 5.140617 4.419579 3.978108 3.819536 4.797120 3.373105 6.665586 6.431434 4.562835 7.684339 7.593469 3.307092 4.243439 3.411022 4.264008 2.174791 3.870978 2.796678 1.107696 6.154473 4.623868 3.502255 7.054864 6.695366 4.198255 3.681092 4.418731 3.822560 3.123822 2.628042 1.786202 0.000000 4.799700 7.049675 9.506746 8.776213 7.030968 6.981831 6.844472 5.912017 5.322357 5.432754 3.871749 5.470364 6.056174 4.796288 7.324189 6.377427 6.112728 8.099602 7.695932 3.247411 5.996912 4.702658 5.916766 2.168480 5.300612 2.853531 1.108402 7.260555 4.092931 3.554416 7.926395 6.346221 4.140064 4.602116 5.644040 3.848823 2.671915 3.251670 1.784884 1.776578 0.000000 6.052810 4.595982 0.986719 3.685277 7.218196 9.320712 10.993745 4.020151 4.770629 5.002610 6.288287 7.427502 5.279881 7.196843 2.611049 4.433185 6.581086 2.005942 3.235442 6.880350 8.748813 8.311890 9.696854 8.043971 9.495822 8.805596 8.927266 5.645792 6.797551 6.763518 2.481040 5.362711 6.524555 8.382970 10.403071 8.386684 9.808128 9.067125 8.587091 9.267113 9.885537 0.000000 6.864493 6.473025 2.154664 0.994284 9.205545 11.121921 12.408188 4.647290 4.417630 6.087331 5.758406 8.878168 6.877021 8.243517 3.842119 3.243606 8.303334 2.449597 1.955788 6.616318 10.290725 9.128635 11.023498 7.968468 10.495042 8.880425 8.872904 7.406062 5.737813 6.433803 4.555200 3.599117 6.237307 8.872999 11.266397 8.440234 9.670405 9.487593 8.445751 9.545687 9.602639 3.114643 0.000000 5.111441 2.133479 6.870353 8.307772 2.285000 4.726651 7.272170 4.885255 5.964576 4.078106 6.374985 4.206331 2.762406 5.171832 5.036282 6.964693 2.805768 6.192886 7.082260 5.624338 4.961129 6.511689 6.345498 5.729940 7.000158 5.505135 6.597079 1.101369 7.385460 6.634920 4.528130 7.863063 5.328546 7.310416 8.084708 5.193982 6.539620 4.984079 6.979575 6.254085 7.541110 6.482997 8.421651 0.000000 4.729950 2.134366 6.262019 7.192626 3.479453 5.697553 7.897595 4.065515 4.822753 3.605019 5.127697 4.564521 2.745156 5.128364 4.424428 5.739781 3.371859 5.410116 6.012714 4.206856 5.577473 6.451846 6.816074 4.464745 7.181811 4.195611 5.620373 1.106383 6.026401 5.613599 4.301967 6.513923 3.703047 7.062999 8.234276 3.669420 5.236807 3.971536 6.071976 5.539713 6.487627 6.120738 7.441040 1.816653 0.000000 5.638996 2.061217 5.694555 7.199808 3.894205 6.417664 8.855405 4.583935 5.595031 4.333399 6.302341 5.457540 3.328705 6.114197 4.366135 6.278394 4.049546 5.225961 6.139302 5.665046 6.461558 7.511985 7.801134 6.136264 8.247622 5.986397 7.263941 1.100206 7.189161 6.810853 3.911600 7.178388 5.087390 8.138244 9.334225 5.400678 7.027064 5.772276 7.578070 7.181063 8.188838 5.322435 7.203185 1.815937 1.808296 0.000000 4.792679 4.469860 9.024908 10.329838 1.611055 1.042561 3.781593 6.172819 7.207736 4.743527 7.187446 2.435530 3.731457 3.846425 6.746359 8.530527 2.297976 8.140117 8.952309 6.668971 1.948955 4.650142 3.243875 6.249568 4.396614 6.302561 6.243937 4.531260 8.273084 6.850799 6.251361 9.379116 6.994310 5.722480 5.355001 6.656700 7.157797 5.437071 6.473826 5.413584 7.159067 8.646763 10.574666 3.749294 4.881020 5.461780 0.000000 6.006766 7.300442 11.351383 12.305515 4.744980 2.214266 0.995312 8.118844 8.866347 6.663369 8.460441 3.846460 6.191087 4.620980 8.958795 10.255989 4.819144 10.324855 10.923263 8.127656 2.427999 4.411293 1.952228 7.391514 3.248105 7.626473 6.692415 7.568826 9.418159 7.761057 8.645670 10.941875 8.798646 5.387359 3.610831 8.360393 8.177840 6.760000 6.769841 5.670569 7.350050 11.086433 12.684689 6.906981 7.710930 8.579263 3.251079 0.000000 C21H20O7 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 0 364.22049999999973 AuxInfo=1/0/N:26,27,28,20,11,25,22,16,15,24,9,8,23,19,18,14,12,21,17,10,13,7,4,3,6,5,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:48OOOOO1OOC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;;s2s10;s1s12;s8;s9;s5s12s13;s3s15;s4s16s18;s11;s6s12;s14;s7s21;s20;s22s23;s24;s24;s2;s11;s11;s15;s16;s20;s22;s25;s26;s26;s26;s27;s27;s27;s3;s4;s28;s28;s28;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2803961 0.1112936 0.1007881 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= 21736 NPrTT= 112276 LenC2= 18384 LenP2D= 56600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.95D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 306 306 306 306 306 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1336.65408596736 -1336.79452180620 -0.140435838837 -1336.82723548564 -0.032713679441 -1336.06919674508 0.758038740559 -1337.05847268748 -0.989275942399 -1337.10155383674 -0.043081149255 -1337.11295449002 -0.011400653281 -1337.11347687678 -0.000522386761 -1337.11362693779 -0.000150061011 -1337.11364880072 -0.000021862930 -1337.11368901590 -0.000040215184 -1337.11370250660 -0.000013490696 -1337.11368588956 0.000016617041 -1337.11370425814 -0.000018368580 -1337.11370523635 -0.000000978215 -1337.11370524499 -0.000000008637 -1337.11370524527 -0.000000000276 -1337.11370524531 -0.000000000041 -1337.11370524534 -0.000000000030 -1337.11370525 19 1.330867134169e+03 -8.418465809036e+03 3.103416676415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 402653184 MDV= 402442331 LenX= 402442331 LenY= 402339490 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= 402652380 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= 730000000 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= 2.21D-14 1.00D-09 XBig12= 1.32D+03 1.96D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 2.66D+02 2.30D+00. 144 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 1.07D+00 7.69D-02. 144 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 1.78D-03 2.45D-03. 112 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 2.41D-07 2.74D-05. 21 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 1.92D-11 2.29D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 6.23D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 712 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.725 -6.703 237.209 -9.028 -35.978 192.754 830.869 41.173 509.167 -66.218 -155.379 377.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12244.400S 2017-10-19T01:55:28.000+02:00 -18.84826 -18.81694 -18.80102 -18.79518 -18.79352 -18.78791 -18.76294 -10.00352 -10.00044 -9.99094 -9.98209 -9.98082 -9.98038 -9.98031 -9.97501 -9.94296 -9.93919 -9.93277 -9.93031 -9.92664 -9.92510 -9.92301 -9.91328 -9.91051 -9.90501 -9.89464 -9.88926 -9.88896 -1.03236 -0.99935 -0.98802 -0.97344 -0.97318 -0.96318 -0.93623 -0.80595 -0.79510 -0.75209 -0.74027 -0.72409 -0.70966 -0.68940 -0.68782 -0.65543 -0.63997 -0.62408 -0.61965 -0.59897 -0.59437 -0.57467 -0.56824 -0.55346 -0.52693 -0.51501 -0.50891 -0.49589 -0.48781 -0.47246 -0.46493 -0.45492 -0.44353 -0.44201 -0.42762 -0.42425 -0.41342 -0.40758 -0.40004 -0.39372 -0.39091 -0.38796 -0.38514 -0.38433 -0.38139 -0.38066 -0.37356 -0.36612 -0.35492 -0.35165 -0.34433 -0.34090 -0.33870 -0.33394 -0.32608 -0.32413 -0.32131 -0.31574 -0.31373 -0.31033 -0.30853 -0.30614 -0.30348 -0.29512 -0.28046 -0.26160 -0.23427 -0.23075 -0.22234 -0.21851 -0.20302 -0.19485 -0.18595 -0.10659 -0.06351 -0.04297 -0.03416 -0.02864 -0.00850 0.00272 0.02403 0.03061 0.03943 0.05646 0.06255 0.07945 0.08824 0.09203 0.09684 0.10277 0.10946 0.11261 0.11804 0.11897 0.12617 0.13083 0.13599 0.13853 0.14462 0.15185 0.15535 0.15743 0.16148 0.16269 0.17088 0.17272 0.17537 0.17876 0.18099 0.18641 0.19076 0.19585 0.20163 0.20374 0.21274 0.21378 0.22087 0.22794 0.22963 0.23723 0.24089 0.24615 0.25165 0.25226 0.25881 0.26379 0.26654 0.28080 0.28454 0.29030 0.29094 0.29993 0.30609 0.30712 0.31129 0.31778 0.32295 0.32718 0.33242 0.33854 0.34324 0.34644 0.35494 0.35736 0.36215 0.36480 0.36729 0.37153 0.37343 0.38111 0.38265 0.39063 0.39427 0.39948 0.40139 0.40790 0.40869 0.41394 0.41443 0.42293 0.43859 0.43991 0.44851 0.45860 0.46814 0.46902 0.47458 0.48724 0.49065 0.50063 0.50915 0.51229 0.52344 0.52409 0.52716 0.53274 0.53542 0.53969 0.54764 0.56173 0.57773 0.58333 0.59379 0.60049 0.61075 0.61227 0.62668 0.63719 0.64372 0.65463 0.66797 0.67732 0.68901 0.69761 0.70886 0.72302 0.73091 0.73725 0.74889 0.75918 0.76641 0.77433 0.77711 0.80585 0.81181 0.83618 0.83917 0.85328 0.86153 0.87100 0.87343 0.88360 0.89047 0.90179 0.91385 0.92393 0.93458 0.95275 0.95495 0.96383 0.97303 0.98138 1.00161 1.00823 1.01200 1.02684 1.03972 1.04989 1.05995 1.06769 1.07402 1.07741 1.09033 1.09192 1.10339 1.10579 1.11113 1.12761 1.13061 1.13958 1.14857 1.15631 1.16764 1.17217 1.17905 1.19223 1.22164 1.23213 1.23671 1.24631 1.30770 1.32445 1.36963 1.39933 1.41916 1.42941 1.44376 1.65206 1.69985 1.72726 1.74401 1.75574 1.78638 1.81375 22.23884 22.39108 22.42190 22.47851 22.52589 22.52945 22.56364 22.57483 22.58284 22.61031 22.62551 22.65077 22.65318 22.67129 22.68344 22.69260 22.71019 22.72787 22.74982 22.77237 22.79025 41.49326 41.50590 41.51712 41.53235 41.54816 41.55020 41.56412 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O O C C 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 -0.265946 -0.298854 -0.485513 -0.422346 -0.364119 -0.458192 -0.429137 0.305112 0.426128 0.068581 -0.647194 0.098725 0.120086 0.212544 -0.500537 -0.584625 0.158050 0.137395 0.153752 -0.304338 0.023824 -0.399150 0.112364 0.388075 -0.311612 -0.792477 -0.783748 -0.519797 0.223495 0.236429 0.270427 0.265387 0.230883 0.261022 0.258786 0.225745 0.218975 0.220151 0.226435 0.223272 0.222559 0.378468 0.388545 0.279497 0.216978 0.228377 0.398149 0.389367 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 O O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.265946 -0.298854 -0.107045 -0.033800 -0.364119 -0.060043 -0.039770 0.305112 0.426128 0.068581 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.5321 22.1448 31.7677 51.1810 55.7146 59.6094 70.5656 93.7530 98.1160 114.4721 137.8205 143.1331 158.2820 160.3601 176.4788 193.5956 206.6097 219.6242 234.1204 248.6903 262.8828 266.2378 275.7735 279.3655 292.0705 302.7361 319.6461 363.1332 371.9598 373.9232 381.8396 410.4908 426.9859 436.5233 440.3158 450.4961 464.3406 489.4291 502.6055 514.2756 516.0023 522.3503 535.1192 563.4288 596.3424 599.7159 611.0858 632.6341 653.2922 675.4303 694.5295 717.5494 737.4700 747.5126 763.2947 782.2729 795.1843 801.7174 806.2770 837.0623 851.2546 874.3092 884.0564 924.1673 930.7347 942.7915 943.5928 947.5337 992.1340 1014.1264 1017.7003 1023.1084 1072.7654 1080.9045 1106.6774 1109.5621 1111.7651 1144.3743 1146.3778 1158.9726 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