Gaussian 09 GINC-KIMIK2029 CBGUSER 000241953 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.15409999999986 0 1 AuxInfo=1/0/N:13,18,19,10,16,17,9,11,12,6,7,8,14,15,5,3,4,1,2/E:(2,3)(5,6)(8,9)(11,12)(13,14)(16,17)(18,19)/CRV:13.3,14.3,16.1,17.1/rA:46OOO1O1NCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s9;s7;s8;s10;s1s3s11;s2s4s12;s1;s2;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8113.inp" -scrdir="/scratch/" chk=000241953.chk nprocshared=4 mem=7GB #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 000241953 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 19 19 14 16 15 17 14 15 6 7 8 9 20 21 11 22 23 12 24 25 10 26 27 13 28 29 14 30 31 15 32 33 34 35 36 18 37 38 19 39 40 41 42 43 44 45 46 1.3766 1.4626 1.3766 1.4628 1.2092 1.2091 1.5004 1.4963 1.4968 1.5381 1.1123 1.111 1.538 1.1167 1.1109 1.5385 1.1152 1.1109 1.5337 1.1082 1.1081 1.5269 1.1078 1.1078 1.4997 1.1112 1.1155 1.4997 1.1106 1.1158 1.0963 1.0958 1.0962 1.5144 1.1044 1.1053 1.5144 1.1053 1.1045 1.0961 1.0976 1.1006 1.0962 1.1006 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 6 6 7 5 5 5 9 9 20 5 5 5 11 11 22 5 5 5 12 12 24 6 6 6 10 10 26 9 9 9 13 13 28 7 7 7 14 14 30 8 8 8 15 15 32 10 10 10 34 34 35 1 1 3 2 2 4 1 1 1 18 18 37 2 2 2 19 19 39 16 16 16 41 41 42 17 17 17 44 44 45 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 7 8 8 9 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 10 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 3 11 11 4 12 12 18 37 38 37 38 38 19 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.2392 118.2309 111.8221 111.5658 111.6704 109.2341 108.5628 112.8091 109.2367 110.4328 106.4677 108.1701 109.6742 113.6386 108.9918 110.264 106.0209 107.9354 110.2052 113.5229 108.9408 110.1898 105.9786 111.1285 109.5403 110.2636 110.3793 110.1048 105.2655 111.501 110.0188 110.009 109.6178 109.6187 105.9219 110.9907 111.4431 109.8567 110.5517 109.576 104.2066 110.9942 111.4138 109.8047 110.8959 109.3215 104.1839 111.635 111.2105 111.6351 107.3937 107.3046 107.4277 122.0322 108.462 129.499 122.057 108.4983 129.4447 109.8643 108.5376 100.795 112.6395 113.2934 110.9823 109.8817 100.8058 108.5042 113.3015 112.6384 110.9801 111.5035 111.5568 111.1101 107.8089 107.4738 107.1724 111.4892 111.1406 111.5832 107.425 107.7923 107.1925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 17 17 15 15 15 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 7 7 30 30 31 31 8 8 32 32 33 33 1 1 1 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 16 16 16 15 15 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 11 18 37 38 4 12 19 39 40 9 20 21 9 20 21 11 22 23 11 22 23 12 24 25 12 24 25 10 26 27 10 26 27 10 26 27 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 13 28 29 13 28 29 13 28 29 34 35 36 34 35 36 34 35 36 1 3 1 3 1 3 2 4 2 4 2 4 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 1.2023 -179.6691 77.5267 -46.0349 -162.677 -2.6422 177.4331 -77.2916 162.8897 46.2577 75.6149 -165.3551 -47.6044 -158.5133 -39.4834 78.2673 -150.8838 -32.1269 86.3261 83.3019 -157.9412 -39.4882 85.8382 -155.3022 -36.6093 -148.2065 -29.3469 89.3459 176.4217 54.1932 -61.2009 57.8111 -64.4174 -179.8115 -58.9583 178.8132 63.4191 168.7777 -67.5348 47.4375 49.5884 173.2759 -71.7518 -66.4005 57.2869 172.2593 167.3166 -68.5683 46.328 47.6546 171.7696 -73.334 -68.2124 55.9026 170.799 179.6012 57.7588 -58.562 -58.6582 179.4994 63.1785 57.132 -64.7104 178.9687 -60.2281 179.8454 59.8756 61.8459 -58.0806 -178.0503 177.7096 57.7831 -62.1866 166.9161 -14.0412 42.7203 -138.237 -71.579 107.4637 157.6124 -22.3049 33.2032 -146.7141 -81.1147 98.968 171.3587 50.7554 -68.7699 -67.5136 171.8831 52.3577 59.4972 -61.1061 179.3686 -171.4157 68.7638 -50.8253 -59.5258 -179.3463 61.0646 67.4878 -52.3327 -171.9217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 276 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 11657 LenP2D= 35278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.85D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00114 0.00238 0.00280 0.00321 0.00410 0.00434 0.00467 0.00533 0.00550 0.00578 0.00764 0.00779 0.00935 0.01931 0.02040 0.02325 0.03473 0.03516 0.03703 0.03748 0.04276 0.04393 0.04511 0.04657 0.04687 0.04767 0.04830 0.05045 0.05165 0.05234 0.05322 0.05415 0.05448 0.05476 0.05490 0.05562 0.05578 0.05618 0.05682 0.05721 0.05837 0.05846 0.08357 0.08383 0.09099 0.09171 0.09346 0.09403 0.09496 0.11594 0.11673 0.12118 0.12220 0.12606 0.12806 0.12868 0.12947 0.13387 0.13756 0.13770 0.15492 0.15960 0.15998 0.16001 0.16003 0.16006 0.16015 0.16022 0.16090 0.18867 0.19154 0.21025 0.21829 0.21889 0.21953 0.21967 0.22144 0.22605 0.22999 0.23774 0.24426 0.24881 0.25023 0.25076 0.25450 0.27769 0.28663 0.28809 0.29068 0.29576 0.30073 0.30686 0.30948 0.31430 0.31941 0.32005 0.32064 0.32181 0.32301 0.32394 0.32468 0.32491 0.32524 0.32602 0.32711 0.32778 0.32826 0.32836 0.32903 0.33096 0.33104 0.33138 0.33181 0.33206 0.33433 0.33633 0.33685 0.33827 0.33960 0.34051 0.34102 0.34119 0.34140 0.34378 0.34814 0.36666 0.38520 0.49767 0.51875 0.87691 1.00199 RFO step: Lambda=-1.11337692D-08. 1 2 3 0.00117443 0.00000123 0.00000000 0.00000080 0.00000001 0.00000001 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 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 2.64256 2.82920 2.64324 2.82973 2.37014 2.36996 2.81346 2.80541 2.80489 2.91615 2.09151 2.11643 2.91560 2.08433 2.11115 2.91639 2.08555 2.11166 2.92170 2.09289 2.09496 2.91774 2.09634 2.09684 2.87002 2.08594 2.09330 2.86970 2.08542 2.09346 2.09068 2.08914 2.09059 2.89368 2.08693 2.08209 2.89369 2.08189 2.08681 2.09002 2.08567 2.08403 2.08998 2.08412 2.08574 2.03533 2.03361 1.96983 1.97495 1.96953 1.97474 1.88621 1.94273 1.89091 1.91046 1.85395 1.94635 1.90186 1.95522 1.88701 1.91514 1.85471 1.94797 1.90528 1.95518 1.88425 1.91453 1.85285 1.96445 1.89426 1.91993 1.92213 1.90273 1.85733 1.96689 1.90819 1.90887 1.91102 1.91053 1.85498 1.96063 1.96235 1.89037 1.90003 1.89131 1.85489 1.95944 1.96349 1.88889 1.90234 1.88959 1.85578 1.93642 1.94614 1.93698 1.88157 1.87798 1.88203 2.15059 1.93035 2.20197 2.15018 1.93219 2.20074 1.93136 1.89518 1.80768 1.94246 1.95678 1.92515 1.93327 1.80683 1.89347 1.95686 1.94271 1.92536 1.91556 1.93553 1.93263 1.88900 1.88804 1.90191 1.91553 1.93298 1.93583 1.88737 1.88851 1.90242 -0.00596 3.11191 1.51441 -0.62240 -2.66869 -0.04853 3.08045 -1.47813 2.70441 0.65907 1.35950 -2.82991 -0.80046 -2.66018 -0.56641 1.46304 -2.63375 -0.55204 1.49515 1.38318 -2.81830 -0.77111 1.38414 -2.81753 -0.77051 -2.63539 -0.55389 1.49313 -3.11251 1.03861 -0.98698 1.07960 -1.05247 -3.07806 -0.93494 -3.06701 1.19059 3.01934 -1.11332 0.93102 0.92883 3.07936 -1.15949 -1.08695 1.06357 3.10791 3.00826 -1.12139 0.92377 0.91433 3.06787 -1.17015 -1.09740 1.05614 3.10130 -3.13258 1.02118 -1.00330 -1.01634 3.13743 1.11294 1.01534 -1.11408 -3.13856 -1.04472 3.14085 1.04227 1.08310 -1.01451 -3.11309 3.11012 1.01251 -1.08607 2.77309 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-0.00009 -0.00012 -0.00010 -0.00006 -0.00004 0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00005 0.00005 -0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00004 0.00002 0.00006 0.00006 -0.00005 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00006 -0.00005 0.00003 -0.00003 0.00000 0.00005 0.00000 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00001 -0.00006 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00008 -0.00006 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00008 0.00000 0.00002 0.00002 0.00003 0.00001 -0.00009 0.00002 0.00000 0.00003 0.00002 0.00002 0.00007 0.00002 -0.00003 0.00003 -0.00004 -0.00004 0.00006 -0.00003 0.00001 -0.00003 0.00003 -0.00004 -0.00014 -0.00010 0.00014 0.00017 0.00015 -0.00012 -0.00010 -0.00043 -0.00043 -0.00046 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00032 -0.00026 -0.00025 -0.00040 -0.00034 -0.00033 -0.00085 -0.00086 -0.00084 -0.00077 -0.00077 -0.00075 0.00017 0.00012 0.00017 0.00019 0.00015 0.00020 0.00017 0.00012 0.00017 -0.00029 -0.00024 -0.00028 -0.00037 -0.00032 -0.00036 -0.00037 -0.00033 -0.00036 -0.00109 -0.00106 -0.00102 -0.00109 -0.00106 -0.00103 -0.00109 -0.00106 -0.00103 0.00006 0.00006 0.00007 0.00010 0.00011 0.00012 0.00009 0.00010 0.00011 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00031 -0.00027 -0.00036 -0.00032 -0.00032 -0.00028 -0.00003 0.00000 -0.00012 -0.00009 -0.00011 -0.00009 0.00014 0.00006 0.00012 0.00011 0.00002 0.00008 0.00015 0.00006 0.00013 -0.00017 -0.00015 -0.00008 -0.00018 -0.00016 -0.00010 -0.00012 -0.00010 -0.00004 2.64252 2.82922 2.64321 2.82977 2.37013 2.36993 2.81351 2.80546 2.80486 2.91617 2.09151 2.11642 2.91558 2.08433 2.11115 2.91638 2.08557 2.11168 2.92169 2.09289 2.09496 2.91773 2.09634 2.09684 2.87005 2.08594 2.09331 2.86975 2.08543 2.09346 2.09068 2.08914 2.09059 2.89366 2.08693 2.08209 2.89367 2.08189 2.08681 2.09001 2.08567 2.08405 2.08997 2.08414 2.08574 2.03537 2.03363 1.96989 1.97501 1.96948 1.97473 1.88619 1.94274 1.89092 1.91046 1.85397 1.94635 1.90192 1.95518 1.88703 1.91512 1.85471 1.94802 1.90528 1.95516 1.88423 1.91450 1.85287 1.96448 1.89427 1.91988 1.92214 1.90275 1.85731 1.96690 1.90818 1.90887 1.91102 1.91054 1.85497 1.96065 1.96236 1.89035 1.90004 1.89129 1.85487 1.95945 1.96358 1.88883 1.90231 1.88957 1.85580 1.93643 1.94615 1.93697 1.88156 1.87798 1.88202 2.15061 1.93036 2.20195 2.15020 1.93216 2.20075 1.93128 1.89519 1.80771 1.94248 1.95680 1.92515 1.93317 1.80685 1.89347 1.95689 1.94273 1.92537 1.91563 1.93554 1.93260 1.88903 1.88800 1.90186 1.91559 1.93295 1.93583 1.88733 1.88854 1.90238 -0.00610 3.11181 1.51455 -0.62224 -2.66854 -0.04865 3.08036 -1.47856 2.70398 0.65861 1.35949 -2.82994 -0.80047 -2.66017 -0.56642 1.46305 -2.63407 -0.55230 1.49490 1.38277 -2.81864 -0.77145 1.38330 -2.81839 -0.77135 -2.63616 -0.55466 1.49238 -3.11234 1.03872 -0.98681 1.07979 -1.05233 -3.07786 -0.93477 -3.06689 1.19076 3.01905 -1.11356 0.93074 0.92846 3.07903 -1.15985 -1.08733 1.06325 3.10755 3.00717 -1.12244 0.92275 0.91324 3.06681 -1.17118 -1.09849 1.05508 3.10027 -3.13253 1.02124 -1.00323 -1.01623 3.13753 1.11306 1.01544 -1.11398 -3.13846 -1.04480 3.14076 1.04219 1.08302 -1.01460 -3.11318 3.11004 1.01242 -1.08616 2.77278 -0.39336 0.58765 -2.57848 -1.42264 1.69441 2.71492 -0.43970 0.52740 -2.62723 -1.48427 1.64429 3.05907 0.97272 -1.14088 -1.11519 3.08164 0.96804 1.05048 -1.03587 3.13372 -3.05905 1.14154 -0.97315 -1.05028 -3.13288 1.03562 1.11594 -0.96666 -3.08135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.005692 0.001174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.532080e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 19 19 14 16 15 17 14 15 6 7 8 9 20 21 11 22 23 12 24 25 10 26 27 13 28 29 14 30 31 15 32 33 34 35 36 18 37 38 19 39 40 41 42 43 44 45 46 1.3984 1.4971 1.3987 1.4974 1.2542 1.2541 1.4888 1.4846 1.4843 1.5432 1.1068 1.12 1.5429 1.103 1.1172 1.5433 1.1036 1.1174 1.5461 1.1075 1.1086 1.544 1.1093 1.1096 1.5187 1.1038 1.1077 1.5186 1.1036 1.1078 1.1063 1.1055 1.1063 1.5313 1.1044 1.1018 1.5313 1.1017 1.1043 1.106 1.1037 1.1028 1.106 1.1029 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 6 6 7 5 5 5 9 9 20 5 5 5 11 11 22 5 5 5 12 12 24 6 6 6 10 10 26 9 9 9 13 13 28 7 7 7 14 14 30 8 8 8 15 15 32 10 10 10 34 34 35 1 1 3 2 2 4 1 1 1 18 18 37 2 2 2 19 19 39 16 16 16 41 41 42 17 17 17 44 44 45 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 7 8 8 9 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 10 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 3 11 11 4 12 12 18 37 38 37 38 38 19 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 116.6158 116.5173 112.8628 113.1563 112.8459 113.1444 108.0718 111.3102 108.3413 109.4614 106.2236 111.5177 108.9687 112.0261 108.1176 109.7295 106.267 111.6106 109.1644 112.0233 107.9598 109.6942 106.1602 112.5545 108.5331 110.0041 110.1298 109.0184 106.4172 112.6947 109.3312 109.37 109.4932 109.4653 106.2824 112.3357 112.4344 108.3101 108.8638 108.3641 106.2776 112.2674 112.4999 108.2254 108.996 108.2656 106.3286 110.9487 111.5057 110.9805 107.8061 107.6004 107.8323 123.22 110.601 126.1634 123.1963 110.7061 126.0932 110.659 108.5861 103.5726 111.2949 112.115 110.3028 110.768 103.524 108.4878 112.1196 111.3093 110.3148 109.7534 110.8976 110.7314 108.232 108.1769 108.9713 109.7516 110.7515 110.9147 108.1382 108.2036 109.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 14 14 14 17 17 15 15 15 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 7 7 30 30 31 31 8 8 32 32 33 33 1 1 1 37 37 37 38 38 38 2 2 2 39 39 39 40 40 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 14 14 16 16 16 15 15 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 11 18 37 38 4 12 19 39 40 9 20 21 9 20 21 11 22 23 11 22 23 12 24 25 12 24 25 10 26 27 10 26 27 10 26 27 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 13 28 29 13 28 29 13 28 29 34 35 36 34 35 36 34 35 36 1 3 1 3 1 3 2 4 2 4 2 4 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -0.3412 178.2994 86.7691 -35.6611 -152.9046 -2.7803 176.497 -84.6907 154.9511 37.7619 77.8938 -162.1419 -45.863 -152.4173 -32.4531 83.8258 -150.9027 -31.6295 85.6655 79.2502 -161.4766 -44.1816 79.3057 -161.4328 -44.1472 -150.997 -31.7354 85.5502 -178.3335 59.5077 -56.5497 61.8565 -60.3023 -176.3597 -53.568 -175.7268 68.2158 172.9955 -63.7885 53.3434 53.2181 176.4342 -66.434 -62.2779 60.9382 178.07 172.3604 -64.2507 52.9283 52.3873 175.7762 -67.0449 -62.8762 60.5126 177.6916 -179.4838 58.5094 -57.4851 -58.2319 179.7614 63.7669 58.1747 -63.832 -179.8265 -59.858 179.9573 59.7178 62.0573 -58.1274 -178.3669 178.197 58.0123 -62.2272 158.8864 -22.5221 33.6904 -147.7182 -81.4929 97.0986 155.5552 -25.1932 30.2245 -150.5239 -85.0361 94.2155 175.2634 55.7292 -65.3748 -63.902 176.5638 55.4598 60.1797 -59.3545 179.5415 -175.261 65.4138 -55.7524 -60.1665 -179.4918 59.3421 63.9452 -55.3801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 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8.719664 7.630506 3.794027 9.929814 9.035054 2.463543 10.771782 0.000000 2.490755 10.274708 3.353216 8.409549 6.831968 7.963410 5.492488 7.164574 8.421737 9.719204 4.539813 8.360301 10.428629 3.241942 8.906702 1.531269 11.102761 0.000000 9.371389 2.492627 10.337261 3.340959 6.921819 7.647244 7.972876 5.715616 8.624270 9.604403 7.917117 4.488100 10.706984 9.277419 3.222805 10.782190 1.531274 11.192185 0.000000 6.988659 4.620607 6.188050 4.935333 2.112789 1.106782 3.394298 2.526347 2.163610 2.810674 4.597952 2.769017 4.235430 5.881128 4.074384 8.324026 6.053401 8.861942 7.024887 0.000000 6.383164 6.008775 5.110259 5.725848 2.163991 1.119966 2.661938 2.965266 2.187989 2.767616 4.166275 3.945299 4.221378 5.111066 5.178336 7.541437 7.363747 7.922489 8.340799 1.780990 0.000000 4.073536 6.990746 2.652776 6.181737 2.117782 2.529235 1.102982 3.393834 2.779624 4.013290 2.157637 4.604006 4.909855 2.715765 5.880794 5.129101 8.323518 5.719370 8.929777 3.608307 2.574858 0.000000 3.946762 6.364969 3.037149 5.098791 2.167018 2.983283 1.117171 2.657300 3.962382 5.138404 2.189122 4.162082 6.315062 2.817942 5.099306 5.063099 7.523819 5.253890 8.194455 3.809629 2.787462 1.776222 0.000000 4.641570 4.066022 4.915492 2.637897 2.120521 3.403068 2.530476 1.103627 4.634726 5.944809 2.776462 2.156410 7.201794 4.071961 2.706113 6.056401 5.117502 6.368531 5.660650 3.605650 3.794124 3.608755 2.562032 0.000000 6.043295 3.918007 5.719858 3.067901 2.166953 2.665689 2.978889 1.117443 4.178200 5.141889 3.955236 2.189237 6.587971 5.188412 2.821386 7.383980 5.051963 7.585026 6.021107 2.566333 2.769448 3.805056 2.789341 1.775711 0.000000 6.587157 6.058638 5.736802 6.453207 2.769500 2.166652 3.631261 3.935454 1.107509 2.189881 4.375733 4.039491 2.813536 5.497901 5.547202 7.829043 7.554039 8.734135 8.163357 2.479191 3.094284 3.383069 4.552383 4.736443 4.517751 0.000000 5.839064 7.178046 4.462215 7.069780 2.770399 2.186505 2.896594 4.219328 1.108605 2.176354 3.823601 4.908150 2.796131 4.566013 6.397948 6.890409 8.646861 7.699817 9.308000 3.086938 2.579400 2.166689 3.713004 4.854371 4.655609 1.774712 0.000000 8.038221 7.762358 6.404116 7.984150 4.180161 2.800778 4.607736 5.254434 2.180955 1.109335 5.938076 5.853799 2.181209 6.685688 7.215837 9.048815 9.192036 9.615655 10.169194 3.162024 2.534786 3.988109 4.985158 6.151277 5.193201 3.101397 2.529884 0.000000 8.611736 6.752892 7.360671 7.459042 4.192344 2.793406 5.114293 5.043537 2.181656 1.109602 6.321928 5.160876 2.181047 7.367096 6.487586 9.796612 8.184935 10.476749 9.146764 2.579000 3.062889 4.769684 5.650860 6.074145 5.082925 2.546178 3.092876 1.775407 0.000000 2.476905 5.920813 3.278250 4.484476 2.827880 4.275241 2.213315 2.963314 4.980701 6.476852 1.103833 3.897370 7.425857 2.146882 4.623567 3.950769 6.950517 4.546349 7.141169 4.907977 4.695210 3.098012 2.566311 2.230653 3.770971 5.015901 4.727883 6.710778 6.932349 0.000000 2.824894 6.475515 3.032253 5.602168 2.685194 3.861958 2.163643 3.535952 4.005097 5.529088 1.107728 4.249411 6.192923 2.143299 5.369377 4.186359 7.704379 5.206018 7.883686 4.629906 4.477670 2.512670 3.092926 3.308324 4.474628 3.880697 3.573908 5.919124 6.122729 1.769452 0.000000 7.211841 2.463623 7.126115 3.286877 2.834212 2.978434 4.276609 2.214290 3.945024 4.809917 4.952872 1.103559 6.031426 6.444244 2.148235 8.681454 3.947028 9.242280 4.824742 2.227825 3.765914 4.921208 4.699963 3.097389 2.564406 3.693199 4.786393 5.346698 4.406164 4.804855 4.893251 0.000000 5.999094 2.855111 6.376345 3.012369 2.682722 3.538831 3.857999 2.162962 4.293083 5.539034 3.966694 1.107811 6.569312 5.476433 2.141932 7.495101 4.197043 8.193624 4.543852 3.290041 4.464633 4.635819 4.468648 2.514140 3.092352 3.830137 4.835309 6.159528 5.420302 3.647874 3.739655 1.769889 0.000000 8.147360 9.085096 6.548642 9.395177 5.262840 4.275273 5.481069 6.621646 2.837898 2.197584 6.352706 7.061604 1.106338 6.894452 8.561339 9.011004 10.579196 9.889164 11.296047 4.802859 4.466586 4.628274 6.197126 7.381725 6.933098 3.172666 2.608454 2.546246 3.107363 7.297720 5.962824 6.642839 6.970764 0.000000 9.622737 9.150540 8.061282 9.799344 6.038175 4.767344 6.564093 7.192455 3.536642 2.204000 7.619177 7.430471 1.105524 8.342870 8.849351 10.585137 10.608140 11.390430 11.462526 4.932798 4.895378 5.853158 7.184669 8.113536 7.337581 3.830632 3.812494 2.528930 2.527905 8.457486 7.276077 6.771766 7.484695 1.787231 0.000000 8.714744 8.233495 7.490034 8.949628 5.271292 4.269693 5.914225 6.453558 2.837270 2.197954 6.713000 6.494342 1.106293 7.558759 7.952678 9.763743 9.711116 10.731098 10.378717 4.438227 4.787558 5.318806 6.746119 7.315944 6.849777 2.627261 3.158777 3.107657 2.547522 7.501284 6.163924 5.907039 6.321707 1.785509 1.787493 0.000000 2.124856 10.368759 2.447076 8.872884 6.402322 7.394300 5.069445 7.133194 7.455345 8.720264 4.032927 8.230984 9.149726 2.580866 9.082422 1.104357 11.399758 2.189217 11.476006 8.385234 7.490362 4.975060 5.227444 6.551933 7.734480 7.674175 6.578625 8.726297 9.591883 4.461505 4.316018 8.983799 7.882453 8.483888 10.128705 9.374645 0.000000 2.056606 10.179232 3.758309 8.567179 6.921534 8.141853 5.764566 7.375222 8.346213 9.749921 4.419017 8.288084 10.256173 3.281618 8.913990 1.101797 11.046015 2.197510 10.904038 9.012414 8.383577 5.969366 5.941074 6.605952 8.072972 8.396263 7.608624 9.879152 10.512462 4.438276 4.631633 9.175625 7.836784 9.700825 11.295322 10.346384 1.810514 0.000000 10.297094 2.056108 10.816918 3.759956 6.890078 7.217763 8.129806 5.681594 8.256572 8.935378 8.482512 4.437415 10.118971 9.921218 3.287128 11.752389 1.101690 12.102033 2.197490 6.366944 7.783667 8.991713 8.271153 5.974440 5.667064 7.919716 9.115155 9.421461 8.281032 7.877702 8.517774 4.330004 4.882139 10.857749 10.708528 9.878165 12.337480 12.052718 0.000000 9.250495 2.123787 9.891529 2.450516 6.357459 6.935121 7.375066 4.957284 8.176357 9.031187 7.644815 4.055617 10.336354 8.972726 2.588833 10.643472 1.104292 10.823236 2.189354 6.266416 7.375590 8.348443 7.337524 4.982706 4.859376 7.985051 8.895675 9.385222 8.540194 6.906219 7.873587 4.334202 4.625323 10.944260 11.012234 10.224007 11.317565 10.961003 1.810504 0.000000 3.445739 11.371908 4.160553 9.488567 7.893504 8.984453 6.525989 8.264708 9.373940 10.634051 5.583742 9.462029 11.271411 4.216364 10.005379 2.170888 12.181716 1.105990 12.237547 9.910233 8.912216 6.666296 6.285091 7.474329 8.671935 9.697174 8.593993 10.500451 11.435106 5.630961 6.187446 10.339200 9.276146 10.664552 12.216582 11.589177 2.553067 2.539762 13.189278 11.890821 0.000000 2.723385 9.875893 4.034053 7.885625 6.907630 8.143951 5.684779 7.013090 8.757479 10.108948 4.683350 8.142115 10.924029 3.641818 8.508748 2.183710 10.580652 1.103690 10.608654 8.951829 8.138875 6.106408 5.378853 6.105238 7.415987 9.024781 8.145229 10.038440 10.780024 4.425402 5.403199 9.095320 8.001872 10.475183 11.903223 11.189976 3.106499 2.550785 11.611864 10.245004 1.790295 0.000000 2.797131 10.119165 2.890225 8.268073 6.436802 7.446241 5.030178 6.812193 7.953619 9.160898 4.362629 8.132425 9.925717 3.063570 8.734817 2.180957 10.997321 1.102824 11.237470 8.370709 7.269694 5.185011 4.640685 6.101059 7.105741 8.393236 7.229238 8.950381 9.927977 4.492306 5.165339 8.950395 8.088354 9.388517 10.836407 10.328189 2.512796 3.109701 11.955854 10.676578 1.788972 1.796036 0.000000 10.275207 3.447133 11.315272 4.150053 7.970788 8.688409 8.990872 6.714100 9.701121 10.651179 8.920294 5.541589 11.770897 10.243175 4.201377 11.652259 2.170854 11.994669 1.105968 8.042742 9.338434 9.969219 9.151173 6.613166 6.939005 9.256163 10.393747 11.193459 10.159527 8.097720 8.924732 5.858027 5.641946 12.378556 12.502754 11.445681 12.393160 11.742769 2.539658 2.553494 13.021088 11.346893 12.060339 0.000000 8.510310 2.799935 9.638727 2.872837 6.562984 7.474153 7.462023 5.353467 8.472454 9.586573 7.244563 4.291490 10.693222 8.530876 3.037684 9.883858 2.181251 10.272948 1.102870 6.995629 8.161985 8.463409 7.665959 5.104024 5.754288 8.034064 9.045228 10.126566 9.249593 6.387100 7.248485 4.865420 4.248423 11.185642 11.520431 10.392493 10.627769 9.960837 3.109869 2.512840 11.297793 9.650207 10.377135 1.788553 0.000000 9.584000 2.726115 10.536417 4.020635 7.036483 7.699473 8.163501 5.991829 8.507789 9.460373 8.071739 4.612893 10.444139 9.471745 3.618434 11.015998 2.183959 11.564532 1.103727 7.053121 8.499543 9.052827 8.523916 6.034997 6.422058 7.923261 9.215668 10.127071 8.979745 7.375401 7.887071 4.827063 4.473774 11.058527 11.195238 10.011111 11.653836 11.095693 2.551004 3.106752 12.609064 11.044708 11.643858 1.789986 1.796433 0.000000 0.2738908 0.1541799 0.1031531 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= 231 231 231 232 232 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 11513 LenP2D= 34772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.99D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 228 228 228 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -903.660739825896 -903.830782939878 -0.170043113983 -903.970665345850 -0.139882405972 -903.044910316679 0.925755029171 -904.062685692243 -1.017775375564 -904.145878120232 -0.083192427989 -904.155985789913 -0.010107669681 -904.156201756519 -0.000215966606 -904.156220029546 -0.000018273026 -904.156223361929 -0.000003332383 -904.156223258100 0.000000103829 -904.156223642802 -0.000000384702 -904.156223717568 -0.000000074766 -904.156223744406 -0.000000026838 -904.156223745163 -0.000000000757 -904.156223745232 -0.000000000069 -904.156223745207 0.000000000025 -904.156223745 17 9.004762182767e+02 -5.020665177149e+03 1.761199901196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274113. IVT= 200178 IEndB= 200178 NGot= 939524096 MDV= 492602924 LenX= 492602924 LenY= 492542947 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.17883120e-01 2.21039883e-02 -3.10819068e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014283692 0.010483088 -0.011797734 0.006341669 -0.018840537 -0.007471051 -0.043613302 -0.038702254 0.037481598 -0.022343426 0.058819827 0.029058704 -0.001895867 0.001129668 0.021446062 0.000695044 0.005235622 -0.013970114 0.001247668 -0.008268896 -0.009554372 -0.005429153 0.002134297 -0.012698855 0.003511232 -0.000872787 0.002973461 -0.000797138 -0.001227139 0.000942179 0.009811367 -0.004598850 0.002094365 -0.007949671 -0.006342399 -0.000659299 -0.000097864 -0.006108350 0.000250767 0.037108988 0.030468536 -0.030163068 0.016921454 -0.049878077 -0.022115207 -0.002204522 0.002020620 -0.010289934 0.008844437 -0.004124514 0.002822558 -0.004166516 0.002333761 0.009656265 -0.002621387 0.009346820 -0.004946038 -0.003308462 0.000863793 -0.001188219 -0.002218877 0.000667672 0.003681188 0.005504865 0.006859421 -0.000825953 0.001724853 0.000892091 0.002348055 0.001950961 -0.006518387 -0.001244720 -0.000679553 -0.001963559 0.002250503 0.002359683 0.000692979 0.001670233 0.000010772 -0.001649675 0.001697940 -0.000719170 0.000495245 0.000917010 0.001076150 0.000812515 -0.000515048 -0.004880531 -0.001938608 0.000758438 -0.002738315 -0.000873027 0.005830194 0.000633851 0.005722053 0.001096642 -0.001196385 0.002781049 0.006041750 -0.006329397 0.001445684 0.000525458 0.000997470 -0.006676059 0.001529889 0.002583195 0.001296651 -0.005975768 -0.002982426 0.001601460 0.000060235 -0.007365293 0.000191170 0.001951260 0.002725898 0.006976437 0.001118554 0.002283348 0.002150846 -0.000489923 -0.005552477 0.002318226 -0.002097314 0.003390684 0.003630588 -0.002154924 -0.000649242 -0.002346597 0.000411417 0.005481381 0.002976983 0.000664704 -0.001297072 0.000753175 0.002022086 0.001547386 -0.004170561 -0.003143973 0.058819827 0.011900513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -904.172615052117 -904.172632413311 -0.000017361194 -904.172632138862 0.000000274449 -904.172632516798 -0.000000377936 -904.172632551458 -0.000000034659 -904.172632555406 -0.000000003949 -904.172632555540 -0.000000000134 -904.172632555556 -0.000000000016 -904.172632556 8 8.997084558734e+02 -4.974961643431e+03 1.738823929629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274113. IVT= 200178 IEndB= 200178 NGot= 939524096 MDV= 492602924 LenX= 492602924 LenY= 492542947 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802422 -18.799990 -18.758583 -18.756525 -13.987733 -10.026991 -10.024931 -9.955336 -9.953307 -9.921480 -9.919431 -9.915186 -9.909416 -9.907258 -9.894117 -9.891935 -9.889407 -9.884797 -9.878910 -1.003022 -1.000857 -0.926548 -0.924387 -0.836710 -0.721779 -0.717984 -0.706730 -0.690827 -0.678920 -0.641483 -0.610272 -0.590586 -0.566147 -0.563938 -0.519556 -0.509292 -0.492041 -0.489698 -0.456693 -0.449616 -0.434494 -0.431440 -0.420439 -0.415300 -0.412811 -0.402796 -0.396109 -0.394317 -0.386306 -0.377384 -0.373559 -0.370169 -0.359577 -0.352189 -0.348487 -0.346991 -0.340245 -0.331967 -0.325884 -0.324520 -0.320063 -0.314609 -0.308604 -0.300080 -0.295506 -0.291125 -0.288765 -0.286305 -0.279196 -0.273967 -0.254555 -0.252213 -0.226599 -0.224523 -0.162289 -0.044006 -0.041723 0.054300 0.055920 0.076226 0.083942 0.086726 0.092498 0.097537 0.100615 0.103877 0.105894 0.108007 0.114110 0.125968 0.130480 0.140359 0.143793 0.151546 0.153182 0.156880 0.157499 0.159541 0.162110 0.168141 0.170027 0.171129 0.175238 0.178885 0.183086 0.188268 0.188697 0.188869 0.194085 0.196474 0.201060 0.204647 0.208826 0.213946 0.222476 0.224885 0.228936 0.236870 0.248553 0.253650 0.257269 0.258241 0.259504 0.263984 0.270351 0.274805 0.277580 0.279999 0.292640 0.296779 0.303419 0.304726 0.308651 0.313479 0.315256 0.324775 0.331184 0.339447 0.353090 0.360413 0.367468 0.380717 0.390634 0.397019 0.407463 0.418684 0.422244 0.427740 0.432272 0.438797 0.452517 0.463716 0.468805 0.476346 0.479785 0.493046 0.499741 0.507044 0.522139 0.532894 0.537837 0.555772 0.567590 0.595941 0.650994 0.665710 0.688348 0.711811 0.739317 0.786066 0.800390 0.804977 0.807186 0.814187 0.817578 0.831384 0.847733 0.858889 0.863165 0.873847 0.884718 0.899370 0.901559 0.918935 0.919317 0.937913 0.949665 0.959964 0.968779 0.994457 1.004358 1.011495 1.029982 1.033824 1.039386 1.061140 1.075342 1.076910 1.083225 1.085587 1.089910 1.097927 1.103173 1.113680 1.116491 1.126571 1.145682 1.153677 1.175883 1.191090 1.211554 1.220936 1.235925 1.242357 1.259580 1.292586 1.315172 1.395162 1.480493 1.485581 1.580748 1.664776 1.666408 1.728779 1.738800 22.392513 22.407483 22.485722 22.488539 22.508031 22.558947 22.591305 22.606039 22.612509 22.614490 22.648467 22.655464 22.673377 22.682224 31.565032 41.507724 41.510460 41.547951 41.550023 29.115836 29.115806 29.117111 29.117148 22.049274 15.957493 15.957532 15.959708 15.959725 15.958290 15.958272 15.958323 15.955108 15.955085 15.956916 15.956895 15.959054 15.957631 15.957733 2.484982 2.484994 2.812875 2.812762 1.712915 1.494832 1.425543 1.472038 1.505174 1.502869 1.468910 1.587522 1.571549 1.479399 1.517441 1.404958 1.312127 1.657584 1.671419 1.244161 1.273406 1.119389 1.175346 1.452686 1.165041 1.543658 1.444189 1.708198 1.415338 1.365108 1.233550 1.297280 1.433268 1.242374 1.310327 1.232117 1.234637 1.291102 1.223381 1.347144 1.337109 1.524807 1.322936 1.262412 1.331645 1.285591 1.861635 1.850509 1.267596 1.445639 1.093798 2.337041 2.337062 2.412131 2.411871 1.717912 2.266389 2.264739 2.191335 2.167259 1.230817 1.068493 1.093738 1.215284 1.241667 1.046482 1.134148 1.146763 1.183573 1.090934 1.658118 1.485722 1.305931 1.364482 1.170847 1.313605 1.203565 1.346760 0.951555 1.072131 1.185003 1.280530 1.141741 1.305161 1.059635 1.108007 1.272914 1.365429 1.201814 1.346736 1.386297 1.668497 1.723069 1.416988 1.508495 1.266503 1.435610 1.423337 1.446690 1.506942 1.665316 1.334194 1.442272 1.371431 1.437234 1.343043 1.450506 1.307916 1.451274 1.647465 1.683793 1.270990 1.634929 1.946778 1.587235 1.727893 1.649009 1.587106 1.451952 1.746470 2.043725 1.998283 2.051192 1.975060 2.297805 2.139856 2.058748 2.196527 2.187428 2.172479 2.295029 2.106041 1.986435 2.128901 1.937037 1.833332 2.375378 2.472955 2.825410 2.697430 1.856405 2.133623 2.106250 2.140589 1.865695 2.278422 2.345638 2.492241 2.571858 2.532384 2.443597 2.642174 2.651751 2.682190 2.639108 2.707301 2.621182 2.688733 2.864529 2.838993 2.757637 2.913732 2.775651 2.882958 2.723023 2.924089 2.911527 2.894274 2.967405 3.005708 2.911844 2.896401 2.854510 2.705232 2.607680 2.801462 2.667781 2.626281 2.546745 2.577678 2.591961 2.575603 2.703987 2.612439 2.673600 2.693983 2.632986 2.808627 2.659089 2.850273 2.623844 2.754496 2.766393 2.763046 2.744112 2.728217 2.763492 2.769723 3.181789 2.903748 2.885856 3.831285 5.021224 5.014914 5.317906 5.324559 57.404872 57.406100 57.406592 57.406467 57.410655 57.401099 57.407568 57.406853 57.380487 57.380783 57.385798 57.381297 57.382723 57.376948 80.071271 105.849883 105.849874 105.841363 105.841086 8.997084558734D+02 PT4510.100S 2018-01-18T21:50:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.255027 -0.255820 -0.217407 -0.217022 -0.120602 -0.361468 -0.373331 -0.374221 -0.358951 -0.345717 -0.522702 -0.517922 -0.707222 0.242062 0.240724 -0.263606 -0.262033 -0.685838 -0.685764 0.198516 0.196327 0.228728 0.214486 0.232249 0.213949 0.210190 0.193361 0.193895 0.192925 0.248709 0.264113 0.245122 0.261680 0.215397 0.218368 0.214738 0.224067 0.218789 0.218755 0.224597 0.220855 0.229021 0.256635 0.221527 0.256270 0.228600 0.00000 -10.02699 -10.02493 -9.95534 -9.95331 -9.92148 -9.91943 -9.91519 -9.90942 -9.90726 -9.89412 -9.89193 -9.88941 -9.88480 -9.87891 -1.00302 -1.00086 -0.92655 -0.92439 -0.83671 -0.72178 -0.71798 -0.70673 -0.69083 -0.67892 -0.64148 -0.61027 -0.59059 -0.56615 -0.56394 -0.51956 -0.50929 -0.49204 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0.50704 0.52214 0.53289 0.53784 0.55577 0.56759 0.59594 0.65099 0.66571 0.68835 0.71181 0.73932 0.78607 0.80039 0.80498 0.80719 0.81419 0.81758 0.83138 0.84773 0.85889 0.86316 0.87385 0.88472 0.89937 0.90156 0.91893 0.91932 0.93791 0.94966 0.95996 0.96878 0.99446 1.00436 1.01150 1.02998 1.03382 1.03939 1.06114 1.07534 1.07691 1.08323 1.08559 1.08991 1.09793 1.10317 1.11368 1.11649 1.12657 1.14568 1.15368 1.17588 1.19109 1.21155 1.22094 1.23592 1.24236 1.25958 1.29259 1.31517 1.39516 1.48049 1.48558 1.58075 1.66478 1.66641 1.72878 1.73880 22.39251 22.40748 22.48572 22.48854 22.50803 22.55895 22.59131 22.60604 22.61251 22.61449 22.64847 22.65546 22.67338 22.68222 31.56503 41.50772 41.51046 41.54795 41.55002 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 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5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|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 1.13243 0.85925 0.95303 0.89759 1.07960 1.11416 1.21525 0.28737 0.30264 0.42443 1.13243 0.85925 0.95324 0.89740 0.99160 1.17295 1.24379 0.16140 0.38853 0.46615 1.13253 0.85917 0.97555 0.85565 1.18574 1.14804 1.04391 0.32426 0.37215 0.35448 1.13253 0.85916 0.97563 0.85566 1.28195 1.07383 1.02189 0.44480 0.24035 0.36451 1.15937 0.83089 0.82393 0.77999 0.89509 0.89771 1.21991 0.04545 0.04177 0.42234 1.17436 0.81417 0.73199 0.63787 0.92838 0.80402 0.88979 0.18332 0.02247 0.16473 1.17433 0.81422 0.73094 0.63843 0.81094 0.92320 0.89701 0.05999 0.16145 0.15626 1.17433 0.81422 0.73132 0.63840 0.84278 0.88252 0.90565 0.06143 0.13387 0.17661 1.17431 0.81421 0.72693 0.60474 0.91111 0.85495 0.88884 0.18776 0.04220 0.15426 1.17430 0.81431 0.72385 0.60717 0.90821 0.85340 0.88910 0.17105 0.05415 0.14373 1.17424 0.81412 0.72737 0.64579 0.84966 0.93082 0.90976 0.11351 0.17682 0.16676 1.17424 0.81412 0.72762 0.64516 0.88316 0.88848 0.91817 0.10038 0.16119 0.19577 1.17426 0.81436 0.72499 0.68529 0.91107 0.88983 0.89846 0.22072 0.17795 0.19763 1.17469 0.81394 0.80747 0.26088 0.91852 0.76524 0.73642 0.05996 0.07767 0.12972 1.17469 0.81394 0.80750 0.26080 0.81619 0.88076 0.72332 0.03820 0.07277 0.15667 1.17445 0.81421 0.75075 0.60565 0.69326 0.94173 0.93805 0.07492 0.13459 0.13709 1.17445 0.81420 0.75079 0.60536 0.81015 0.82291 0.93991 0.12167 0.10584 0.11837 1.17423 0.81440 0.72814 0.67333 0.92174 0.91053 0.88549 0.20852 0.19112 0.15597 1.17423 0.81441 0.72791 0.67425 0.93312 0.90703 0.87778 0.22933 0.18554 0.14150 0.51810 0.28426 0.51255 0.29842 0.51479 0.24928 0.51235 0.28207 0.51506 0.25106 0.51241 0.28188 0.51221 0.28205 0.51458 0.29338 0.51375 0.29273 0.51399 0.29575 0.50908 0.24622 0.50304 0.23958 0.50955 0.24915 0.50291 0.24111 0.51072 0.27713 0.51134 0.27329 0.51088 0.27791 0.51038 0.25657 0.51605 0.26133 0.51616 0.26097 0.51028 0.25607 0.50715 0.27715 0.50861 0.26339 0.50851 0.24223 0.50711 0.27573 0.50847 0.24211 0.50863 0.26412 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 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.265750 -0.266742 -0.251486 -0.250318 -0.116456 -0.351090 -0.366772 -0.361125 -0.359317 -0.339293 -0.508862 -0.508310 -0.694561 0.255497 0.255150 -0.264698 -0.263649 -0.663480 -0.665092 0.197636 0.189030 0.235927 0.205582 0.233879 0.205702 0.205739 0.192037 0.193520 0.190255 0.244697 0.257376 0.241296 0.255979 0.212150 0.215372 0.211206 0.233043 0.222619 0.222877 0.233644 0.215701 0.228001 0.249256 0.217160 0.249427 0.227244 0.00000 5.61719984e-01 9.94839023e-02 -2.95437424e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4277 0.2529 -0.7509 1.6329 -101.1457 -115.3596 -116.2011 -6.5302 2.7125 -4.0438 9.7564 -4.4575 -5.2990 -6.5302 2.7125 -4.0438 64.5574 24.9152 47.0122 -22.6318 114.9908 -18.4912 -6.7020 10.5756 11.4469 -2.9012 -7106.6862 -4919.3175 -503.3469 -73.5079 66.6775 -131.8116 160.7636 -85.5037 213.5752 -1929.4161 -1411.3497 -909.4111 -12.5366 -39.0539 -25.7902 0 -904.1726326 9.947E-9 7.932E-6 7.2536557,-3.3140158,-3.9396399,-4.8550528,2.0166794,-3.0064934 C01 [X(C14H27N1O4)] 0.56172 0.0994839 -0.2954374 @ 0.000011705 -0.000006271 0.000011329 -0.000018680 -0.000010893 -0.000007132 0.000004919 0.000001281 0.000000912 0.000000473 -0.000012973 -0.000000449 0.000004559 0.000015257 0.000010644 0.000009661 -0.000026392 0.000007583 -0.000022806 0.000000725 -0.000018451 -0.000009741 0.000005562 -0.000011431 0.000008897 -0.000016990 0.000007962 -0.000001916 0.000003591 -0.000011059 0.000023396 -0.000005658 0.000022241 -0.000002842 -0.000010149 -0.000002603 0.000001675 0.000005529 0.000005772 -0.000023246 0.000009958 -0.000007352 0.000015457 0.000023042 -0.000004858 -0.000010775 0.000004090 0.000003100 0.000011025 0.000016997 0.000000684 0.000000501 0.000002208 -0.000016033 0.000013925 -0.000011916 0.000004589 0.000002008 0.000008166 -0.000004730 -0.000000122 0.000000356 -0.000003071 -0.000003668 0.000005567 0.000002995 0.000007307 -0.000000776 -0.000001893 -0.000000899 0.000003575 -0.000000971 0.000001199 -0.000005826 -0.000001399 -0.000002438 -0.000000316 -0.000003172 -0.000001348 0.000008208 0.000001347 -0.000001188 0.000000657 -0.000000480 -0.000000037 0.000000209 0.000002933 -0.000002846 0.000003242 -0.000000526 0.000001911 -0.000004033 -0.000001845 0.000002454 -0.000002710 0.000006414 -0.000004131 0.000001578 0.000002988 -0.000001883 -0.000001434 -0.000000172 0.000000904 -0.000002090 -0.000000229 0.000000169 0.000000685 -0.000002824 -0.000000854 0.000000855 -0.000004310 -0.000002768 -0.000002273 0.000000954 -0.000000779 0.000000233 0.000001991 0.000002899 -0.000000898 -0.000000335 0.000000594 -0.000003737 0.000006683 0.000003718 0.000000182 0.000004395 0.000000647 -0.000001547 0.000007091 -0.000007289 0.000003125 -0.000000686 -0.000005772 0.000002940 -0.000003778 -0.000003976 -0.000000939 -0.000002818 246.15409999999986 AuxInfo=1/0/N:13,18,19,10,16,17,9,11,12,6,7,8,14,15,5,3,4,1,2/E:(2,3)(5,6)(8,9)(11,12)(13,14)(16,17)(18,19)/CRV:13.3,14.3,16.1,17.1/rA:46OOO1O1NCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s9;s7;s8;s10;s1s3s11;s2s4s12;s1;s2;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000241953 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H27NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:13,18,19,10,16,17,9,11,12,6,7,8,14,15,5,3,4,1,2/E:(2,3)(5,6)(8,9)(11,12)(13,14)(16,17)(18,19)/CRV:13.3,14.3,16.1,17.1/rA:46OOO1O1NCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s9;s7;s8;s10;s1s3s11;s2s4s12;s1;s2;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31804.inp" -scrdir="/scratch/" chk=000241953-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 000241953 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000142 0.000038 0.079414 0.025510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.111756e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1432.2566074951 244 564 244 75 75 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 46 46 46 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 0 246.15409999999986 AuxInfo=1/0/N:13,18,19,10,16,17,9,11,12,6,7,8,14,15,5,3,4,1,2/E:(2,3)(5,6)(8,9)(11,12)(13,14)(16,17)(18,19)/CRV:13.3,14.3,16.1,17.1/rA:46OOO1O1NCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s9;s7;s8;s10;s1s3s11;s2s4s12;s1;s2;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.365871 0.000000 2.334587 8.814646 0.000000 6.815650 2.334568 7.490887 0.000000 4.890032 4.888040 4.351584 4.350847 0.000000 6.136019 5.352146 5.148334 5.277307 1.488820 0.000000 3.739026 6.130354 2.913313 5.138432 1.484560 2.477494 0.000000 5.353965 3.728703 5.253863 2.919835 1.484286 2.481469 2.473474 0.000000 6.479593 6.393705 5.307053 6.560668 2.530609 1.543160 3.195450 3.806032 0.000000 7.912540 7.252578 6.503582 7.676214 3.902114 2.569440 4.551280 5.012688 1.546098 0.000000 2.399295 6.463303 2.475428 5.269616 2.502920 3.780806 1.542868 3.177829 4.251929 5.732783 0.000000 6.353304 2.400965 6.520190 2.474430 2.504426 3.187997 3.778350 1.543289 4.265084 5.375613 4.222971 0.000000 8.582775 8.447097 7.119524 8.982937 5.102546 3.948811 5.607895 6.329602 2.572237 1.544000 6.581826 6.595020 0.000000 1.398381 7.926434 1.254224 6.545873 3.851253 4.943706 2.543237 4.566463 5.251303 6.625904 1.518750 5.716272 7.331392 0.000000 7.073466 1.398744 7.541018 1.254128 3.850671 4.579816 4.936937 2.542432 5.758026 6.798662 5.222007 1.518581 8.059704 6.642453 0.000000 1.497146 9.841187 2.771387 8.206827 6.256703 7.406116 4.982264 6.774088 7.655382 9.009993 3.794047 7.834516 9.575691 2.464301 8.532745 0.000000 9.332218 1.497427 9.979847 2.769815 6.255307 6.782826 7.398293 4.976566 7.878592 8.719664 7.630506 3.794027 9.929814 9.035054 2.463543 10.771781 0.000000 2.490756 10.274708 3.353216 8.409549 6.831968 7.963409 5.492487 7.164574 8.421736 9.719203 4.539813 8.360301 10.428630 3.241942 8.906701 1.531268 11.102761 0.000000 9.371389 2.492628 10.337261 3.340958 6.921819 7.647245 7.972876 5.715616 8.624270 9.604403 7.917117 4.488100 10.706984 9.277419 3.222805 10.782189 1.531275 11.192185 0.000000 6.988659 4.620607 6.188051 4.935334 2.112789 1.106782 3.394299 2.526347 2.163610 2.810674 4.597953 2.769017 4.235430 5.881128 4.074384 8.324026 6.053401 8.861942 7.024887 0.000000 6.383164 6.008775 5.110259 5.725849 2.163990 1.119966 2.661938 2.965266 2.187990 2.767617 4.166275 3.945299 4.221378 5.111066 5.178336 7.541437 7.363747 7.922488 8.340799 1.780990 0.000000 4.073536 6.990745 2.652776 6.181737 2.117781 2.529234 1.102982 3.393834 2.779624 4.013290 2.157636 4.604006 4.909856 2.715765 5.880794 5.129101 8.323517 5.719370 8.929777 3.608307 2.574858 0.000000 3.946762 6.364969 3.037149 5.098792 2.167019 2.983283 1.117172 2.657301 3.962382 5.138404 2.189122 4.162083 6.315063 2.817942 5.099307 5.063098 7.523819 5.253890 8.194455 3.809630 2.787462 1.776222 0.000000 4.641569 4.066021 4.915492 2.637897 2.120521 3.403069 2.530476 1.103627 4.634726 5.944809 2.776463 2.156410 7.201795 4.071961 2.706113 6.056400 5.117502 6.368531 5.660650 3.605651 3.794124 3.608755 2.562033 0.000000 6.043295 3.918007 5.719858 3.067901 2.166952 2.665689 2.978889 1.117443 4.178200 5.141889 3.955235 2.189238 6.587972 5.188412 2.821386 7.383979 5.051963 7.585025 6.021107 2.566334 2.769447 3.805055 2.789341 1.775712 0.000000 6.587157 6.058637 5.736803 6.453208 2.769501 2.166652 3.631262 3.935453 1.107509 2.189881 4.375733 4.039491 2.813536 5.497901 5.547202 7.829044 7.554039 8.734135 8.163356 2.479191 3.094284 3.383070 4.552384 4.736443 4.517751 0.000000 5.839065 7.178045 4.462216 7.069781 2.770399 2.186504 2.896595 4.219327 1.108604 2.176354 3.823601 4.908149 2.796131 4.566014 6.397948 6.890409 8.646861 7.699817 9.308000 3.086938 2.579400 2.166689 3.713005 4.854372 4.655608 1.774712 0.000000 8.038221 7.762357 6.404115 7.984151 4.180161 2.800778 4.607737 5.254434 2.180956 1.109335 5.938075 5.853799 2.181209 6.685688 7.215838 9.048815 9.192036 9.615655 10.169194 3.162024 2.534787 3.988109 4.985159 6.151278 5.193201 3.101397 2.529883 0.000000 8.611737 6.752892 7.360671 7.459043 4.192345 2.793407 5.114294 5.043538 2.181657 1.109602 6.321929 5.160876 2.181048 7.367096 6.487587 9.796613 8.184935 10.476749 9.146765 2.579000 3.062890 4.769684 5.650861 6.074146 5.082925 2.546178 3.092876 1.775407 0.000000 2.476905 5.920812 3.278251 4.484476 2.827880 4.275241 2.213314 2.963314 4.980701 6.476851 1.103833 3.897370 7.425857 2.146882 4.623567 3.950769 6.950516 4.546349 7.141169 4.907977 4.695210 3.098012 2.566312 2.230653 3.770970 5.015901 4.727883 6.710778 6.932349 0.000000 2.824894 6.475515 3.032253 5.602168 2.685194 3.861958 2.163643 3.535952 4.005096 5.529088 1.107727 4.249411 6.192924 2.143298 5.369377 4.186358 7.704379 5.206017 7.883687 4.629907 4.477670 2.512670 3.092927 3.308325 4.474627 3.880698 3.573908 5.919124 6.122730 1.769451 0.000000 7.211840 2.463623 7.126115 3.286877 2.834212 2.978434 4.276609 2.214289 3.945024 4.809916 4.952872 1.103558 6.031426 6.444244 2.148235 8.681454 3.947028 9.242279 4.824743 2.227825 3.765913 4.921208 4.699963 3.097389 2.564406 3.693199 4.786392 5.346698 4.406164 4.804855 4.893251 0.000000 5.999094 2.855110 6.376346 3.012369 2.682723 3.538831 3.857999 2.162962 4.293083 5.539034 3.966694 1.107810 6.569313 5.476434 2.141932 7.495100 4.197043 8.193624 4.543852 3.290041 4.464634 4.635819 4.468649 2.514140 3.092352 3.830137 4.835309 6.159529 5.420304 3.647874 3.739656 1.769889 0.000000 8.147360 9.085095 6.548641 9.395177 5.262840 4.275272 5.481069 6.621645 2.837898 2.197584 6.352705 7.061603 1.106338 6.894452 8.561339 9.011004 10.579195 9.889163 11.296046 4.802858 4.466585 4.628273 6.197126 7.381725 6.933097 3.172666 2.608453 2.546244 3.107363 7.297719 5.962824 6.642839 6.970764 0.000000 9.622737 9.150539 8.061281 9.799344 6.038174 4.767343 6.564093 7.192454 3.536642 2.203999 7.619176 7.430471 1.105523 8.342870 8.849351 10.585136 10.608140 11.390430 11.462526 4.932797 4.895377 5.853158 7.184668 8.113536 7.337580 3.830632 3.812493 2.528929 2.527904 8.457485 7.276077 6.771766 7.484695 1.787231 0.000000 8.714744 8.233495 7.490035 8.949629 5.271293 4.269694 5.914226 6.453558 2.837270 2.197954 6.713000 6.494342 1.106293 7.558759 7.952679 9.763743 9.711117 10.731098 10.378718 4.438227 4.787559 5.318807 6.746120 7.315945 6.849777 2.627261 3.158777 3.107657 2.547522 7.501284 6.163924 5.907039 6.321708 1.785509 1.787493 0.000000 2.124856 10.368759 2.447076 8.872884 6.402323 7.394299 5.069445 7.133194 7.455345 8.720264 4.032927 8.230985 9.149727 2.580866 9.082422 1.104357 11.399758 2.189217 11.476005 8.385234 7.490362 4.975061 5.227444 6.551933 7.734480 7.674175 6.578625 8.726297 9.591884 4.461505 4.316017 8.983799 7.882453 8.483888 10.128705 9.374645 0.000000 2.056606 10.179231 3.758309 8.567179 6.921534 8.141853 5.764565 7.375222 8.346212 9.749921 4.419018 8.288085 10.256174 3.281618 8.913990 1.101797 11.046015 2.197509 10.904037 9.012414 8.383577 5.969366 5.941073 6.605952 8.072972 8.396264 7.608624 9.879152 10.512462 4.438276 4.631633 9.175625 7.836785 9.700825 11.295322 10.346384 1.810513 0.000000 10.297093 2.056109 10.816918 3.759956 6.890078 7.217763 8.129806 5.681594 8.256572 8.935378 8.482512 4.437414 10.118972 9.921218 3.287128 11.752389 1.101689 12.102032 2.197490 6.366944 7.783667 8.991713 8.271153 5.974440 5.667064 7.919715 9.115155 9.421461 8.281032 7.877702 8.517774 4.330004 4.882138 10.857749 10.708528 9.878165 12.337480 12.052718 0.000000 9.250494 2.123787 9.891529 2.450515 6.357459 6.935122 7.375066 4.957284 8.176357 9.031187 7.644815 4.055617 10.336355 8.972725 2.588832 10.643471 1.104292 10.823235 2.189353 6.266416 7.375590 8.348443 7.337525 4.982705 4.859377 7.985051 8.895675 9.385222 8.540195 6.906219 7.873586 4.334202 4.625322 10.944260 11.012233 10.224008 11.317564 10.961002 1.810505 0.000000 3.445739 11.371908 4.160553 9.488567 7.893504 8.984453 6.525989 8.264708 9.373940 10.634051 5.583742 9.462029 11.271412 4.216364 10.005379 2.170888 12.181716 1.105990 12.237547 9.910234 8.912216 6.666297 6.285091 7.474329 8.671935 9.697174 8.593993 10.500451 11.435107 5.630961 6.187446 10.339200 9.276146 10.664552 12.216582 11.589177 2.553067 2.539762 13.189278 11.890820 0.000000 2.723385 9.875893 4.034053 7.885626 6.907630 8.143951 5.684779 7.013090 8.757478 10.108948 4.683350 8.142116 10.924029 3.641818 8.508748 2.183708 10.580652 1.103689 10.608654 8.951829 8.138875 6.106408 5.378853 6.105238 7.415986 9.024781 8.145229 10.038439 10.780024 4.425402 5.403198 9.095320 8.001872 10.475182 11.903222 11.189977 3.106498 2.550784 11.611864 10.245003 1.790294 0.000000 2.797131 10.119164 2.890225 8.268073 6.436802 7.446241 5.030178 6.812193 7.953618 9.160897 4.362629 8.132425 9.925718 3.063571 8.734816 2.180956 10.997321 1.102823 11.237470 8.370709 7.269694 5.185011 4.640684 6.101059 7.105740 8.393236 7.229238 8.950381 9.927978 4.492307 5.165338 8.950394 8.088354 9.388517 10.836407 10.328189 2.512796 3.109700 11.955853 10.676578 1.788972 1.796036 0.000000 10.275207 3.447134 11.315272 4.150053 7.970788 8.688410 8.990872 6.714100 9.701122 10.651179 8.920294 5.541590 11.770898 10.243175 4.201377 11.652259 2.170854 11.994669 1.105969 8.042742 9.338434 9.969219 9.151174 6.613166 6.939005 9.256163 10.393747 11.193460 10.159528 8.097720 8.924732 5.858028 5.641946 12.378556 12.502754 11.445682 12.393160 11.742769 2.539658 2.553494 13.021088 11.346894 12.060339 0.000000 8.510310 2.799935 9.638727 2.872837 6.562985 7.474153 7.462023 5.353467 8.472453 9.586573 7.244563 4.291490 10.693222 8.530876 3.037684 9.883858 2.181252 10.272948 1.102870 6.995629 8.161985 8.463409 7.665959 5.104024 5.754288 8.034064 9.045228 10.126567 9.249593 6.387100 7.248486 4.865420 4.248422 11.185641 11.520430 10.392493 10.627769 9.960837 3.109869 2.512839 11.297793 9.650208 10.377135 1.788553 0.000000 9.583999 2.726115 10.536417 4.020635 7.036483 7.699473 8.163501 5.991829 8.507789 9.460373 8.071739 4.612893 10.444140 9.471745 3.618434 11.015998 2.183959 11.564532 1.103727 7.053121 8.499543 9.052827 8.523917 6.034997 6.422058 7.923261 9.215668 10.127071 8.979746 7.375401 7.887071 4.827063 4.473773 11.058527 11.195238 10.011112 11.653836 11.095693 2.551003 3.106752 12.609064 11.044709 11.643858 1.789987 1.796433 0.000000 C14H27NO4 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 0 246.15409999999986 AuxInfo=1/0/N:13,18,19,10,16,17,9,11,12,6,7,8,14,15,5,3,4,1,2/E:(2,3)(5,6)(8,9)(11,12)(13,14)(16,17)(18,19)/CRV:13.3,14.3,16.1,17.1/rA:46OOO1O1NCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s9;s7;s8;s10;s1s3s11;s2s4s12;s1;s2;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2738908 0.1541799 0.1031531 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= 14196 NPrTT= 70605 LenC2= 11513 LenP2D= 34772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.99D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 228 228 228 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -903.675575381307 -903.832676630592 -0.157101249285 -903.901166414786 -0.068489784194 -903.294560225361 0.606606189425 -904.126857371599 -0.832297146238 -904.170197865560 -0.043340493960 -904.172297701969 -0.002099836409 -904.172371904122 -0.000074202153 -904.172383860516 -0.000011956395 -904.172642875012 -0.000259014495 -904.172642033155 0.000000841857 -904.172643175101 -0.000001141947 -904.172643172613 0.000000002488 -904.172643191168 -0.000000018555 -904.172643191839 -0.000000000671 -904.172643191871 -0.000000000032 -904.172643191900 -0.000000000030 -904.172643192 17 8.997084902074e+02 -4.974961752349e+03 1.738824011455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274525. IVT= 200590 IEndB= 200590 NGot= 939524096 MDV= 492602512 LenX= 492602512 LenY= 492542535 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454087335. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 1.80D+02 5.12D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.48D+02 4.29D+00. 138 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 2.01D-01 3.62D-02. 138 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 5.39D-05 5.17D-04. 64 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 3.07D-09 4.46D-06. 3 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.53D-13 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 619 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.210 1.526 189.777 3.535 -0.387 136.607 286.230 3.632 289.811 16.777 -2.113 232.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3224.500S 2018-01-18T22:04:31.000+01:00 -18.80241 -18.79999 -18.75859 -18.75652 -13.98773 -10.02699 -10.02493 -9.95534 -9.95331 -9.92147 -9.91943 -9.91518 -9.90941 -9.90725 -9.89412 -9.89194 -9.88941 -9.88480 -9.87891 -1.00302 -1.00086 -0.92655 -0.92439 -0.83671 -0.72178 -0.71799 -0.70673 -0.69083 -0.67892 -0.64148 -0.61027 -0.59059 -0.56615 -0.56394 -0.51955 -0.50929 -0.49204 -0.48970 -0.45669 -0.44962 -0.43449 -0.43144 -0.42044 -0.41530 -0.41281 -0.40279 -0.39611 -0.39432 -0.38631 -0.37738 -0.37356 -0.37017 -0.35958 -0.35219 -0.34849 -0.34699 -0.34025 -0.33197 -0.32588 -0.32452 -0.32006 -0.31461 -0.30860 -0.30008 -0.29551 -0.29112 -0.28877 -0.28630 -0.27920 -0.27397 -0.25455 -0.25222 -0.22660 -0.22452 -0.16229 -0.04401 -0.04172 0.05430 0.05592 0.07623 0.08395 0.08673 0.09250 0.09754 0.10061 0.10388 0.10589 0.10801 0.11411 0.12597 0.13048 0.14035 0.14379 0.15154 0.15318 0.15688 0.15750 0.15954 0.16210 0.16814 0.17003 0.17113 0.17524 0.17888 0.18309 0.18827 0.18870 0.18887 0.19408 0.19647 0.20106 0.20465 0.20883 0.21395 0.22247 0.22488 0.22894 0.23687 0.24855 0.25365 0.25726 0.25824 0.25950 0.26397 0.27035 0.27480 0.27758 0.28000 0.29264 0.29678 0.30343 0.30473 0.30865 0.31348 0.31526 0.32477 0.33119 0.33944 0.35309 0.36040 0.36745 0.38072 0.39063 0.39701 0.40747 0.41869 0.42226 0.42774 0.43227 0.43880 0.45251 0.46372 0.46880 0.47634 0.47980 0.49305 0.49974 0.50704 0.52213 0.53290 0.53784 0.55581 0.56758 0.59594 0.65100 0.66571 0.68835 0.71182 0.73933 0.78607 0.80040 0.80499 0.80719 0.81420 0.81756 0.83139 0.84773 0.85889 0.86317 0.87385 0.88473 0.89937 0.90156 0.91892 0.91932 0.93791 0.94967 0.95996 0.96877 0.99446 1.00436 1.01149 1.02999 1.03382 1.03938 1.06114 1.07534 1.07691 1.08323 1.08559 1.08991 1.09792 1.10317 1.11368 1.11649 1.12657 1.14568 1.15368 1.17589 1.19109 1.21155 1.22093 1.23593 1.24236 1.25958 1.29259 1.31517 1.39516 1.48050 1.48558 1.58076 1.66477 1.66639 1.72878 1.73879 22.39251 22.40748 22.48572 22.48854 22.50803 22.55895 22.59132 22.60604 22.61251 22.61449 22.64847 22.65546 22.67338 22.68222 31.56504 41.50773 41.51046 41.54795 41.55002 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 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.265772 -0.266698 -0.251495 -0.250274 -0.116481 -0.351039 -0.366611 -0.361033 -0.359422 -0.339356 -0.508823 -0.508343 -0.694530 0.255457 0.255089 -0.264597 -0.263741 -0.663440 -0.665153 0.197639 0.189010 0.235876 0.205555 0.233852 0.205659 0.205780 0.192041 0.193547 0.190282 0.244690 0.257352 0.241297 0.255987 0.212150 0.215369 0.211202 0.232998 0.222604 0.222892 0.233677 0.215692 0.227979 0.249236 0.217173 0.249457 0.227265 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C C C C C C C C C C -0.265772 -0.266698 -0.251495 -0.250274 -0.116481 0.035610 0.074821 0.078477 0.038399 0.044473 -0.006781 -0.011059 -0.055809 0.255457 0.255089 0.191006 0.192827 0.029467 0.028742 0.00000 5.56809922e-01 -1.14088550e-01 2.99078447e-01 2.01209677e+02 1.52570446e+00 1.89777292e+02 3.53540337e+00 -3.87179648e-01 1.36607241e+02 -1.0429 -0.0010 -0.0008 -0.0005 3.4391 5.1668 16.9190 17.9702 23.5328 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4536 17.9214 23.4032 27.7891 33.0775 50.8817 54.4817 65.8672 69.5401 72.1146 98.8102 106.1547 118.2237 141.4178 146.8148 159.0168 189.5876 212.9215 213.9209 231.8706 246.6748 262.2586 287.4721 310.1794 323.0237 353.0431 373.8050 414.4639 435.6579 459.2095 482.8068 502.2280 571.0490 577.0189 657.1844 668.6140 732.5845 767.4174 780.0450 783.8761 786.6780 797.1542 814.5287 817.7076 852.1599 899.4732 901.8089 905.4856 929.9575 998.7183 1009.4007 1012.0006 1027.3755 1039.2482 1057.7776 1068.9628 1076.0814 1090.8616 1094.9283 1097.0428 1112.8745 1114.8700 1131.9126 1143.1084 1156.1041 1156.7599 1171.8158 1203.5382 1216.1313 1235.0011 1264.9059 1278.1855 1279.2896 1279.5958 1285.5119 1292.4697 1297.3936 1308.7534 1310.9870 1345.8969 1355.6811 1356.6959 1371.3269 1376.8519 1387.4805 1390.0698 1391.1354 1391.3923 1442.0447 1444.5488 1456.9384 1457.3268 1463.3234 1463.4106 1466.0871 1471.7902 1476.5462 1477.2982 1478.0378 1482.0541 1484.4083 1484.8904 1490.2688 1635.7568 1636.5153 2857.4155 2881.2825 2891.3339 2963.7806 2973.3871 2978.8413 2992.3624 2992.6167 3000.5478 3001.4767 3005.5377 3017.2842 3027.7491 3028.7303 3046.1454 3053.6149 3056.1706 3071.0589 3072.3025 3074.9197 3077.4683 3087.1174 3087.5667 3092.3154 3092.9254 3118.3351 3118.9051 4.8376 4.3267 5.4481 3.5311 3.5442 3.3131 3.5735 2.0870 3.0608 2.1756 2.7093 2.7257 2.5498 2.7004 3.1260 2.5224 3.4646 1.3109 1.3414 1.2449 2.1488 2.3221 2.5457 2.7868 3.1370 3.4925 3.9257 3.1573 3.3971 3.2375 2.9577 2.9513 3.2137 3.1187 4.1831 3.7370 1.0766 2.6487 1.4501 1.3660 1.6056 1.3019 1.4268 1.6937 4.0669 1.7951 3.4442 3.3154 1.2556 2.8029 2.7623 2.8126 2.4944 2.8112 2.6695 3.0543 2.3438 2.2460 2.2015 2.1484 2.1433 2.3245 2.7505 2.3578 1.6782 1.6820 1.5530 1.5980 1.6787 1.4562 1.2307 1.2425 1.1164 1.1248 1.0973 1.1839 1.3514 1.4924 1.4523 1.5090 1.2844 1.2881 1.4027 1.4201 1.3736 1.2329 1.2636 1.2758 1.0882 1.0835 1.0938 1.0923 1.0430 1.0438 1.0711 1.0705 1.0885 1.0445 1.0805 1.0674 1.0516 1.0513 1.0896 8.8759 8.8777 1.0710 1.0720 1.0714 1.0587 1.0371 1.0599 1.0361 1.0361 1.0632 1.0626 1.0974 1.0894 1.0595 1.0596 1.1019 1.0888 1.0909 1.1007 1.0994 1.0960 1.0952 1.0973 1.0973 1.1034 1.1032 1.1058 1.1059 0.0008 0.0008 0.0018 0.0016 0.0023 0.0051 0.0062 0.0053 0.0087 0.0067 0.0156 0.0181 0.0210 0.0318 0.0397 0.0376 0.0734 0.0350 0.0362 0.0394 0.0770 0.0941 0.1239 0.1580 0.1929 0.2565 0.3232 0.3196 0.3799 0.4022 0.4062 0.4386 0.6175 0.6118 1.0644 0.9843 0.3404 0.9191 0.5199 0.4945 0.5854 0.4874 0.5578 0.6672 1.7400 0.8557 1.6503 1.6016 0.6398 1.6472 1.6583 1.6971 1.5512 1.7889 1.7598 2.0563 1.5990 1.5747 1.5551 1.5234 1.5639 1.7022 2.0763 1.8152 1.3216 1.3260 1.2564 1.3638 1.4628 1.3086 1.1602 1.1960 1.0765 1.0851 1.0684 1.1652 1.3403 1.5061 1.4707 1.6105 1.3908 1.3969 1.5541 1.5861 1.5580 1.4036 1.4408 1.4552 1.3333 1.3321 1.3679 1.3668 1.3159 1.3171 1.3565 1.3663 1.3982 1.3430 1.3908 1.3814 1.3652 1.3657 1.4257 13.9926 14.0085 5.1521 5.2433 5.2771 5.4793 5.4022 5.5413 5.4661 5.4673 5.6397 5.6400 5.8405 5.8434 5.7223 5.7270 6.0241 5.9817 6.0036 6.1165 6.1141 6.1058 6.1112 6.1613 6.1632 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