Gaussian 09 GINC-KIMIK2024 CBGUSER 000014432 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.2023999999997 0 1 AuxInfo=1/0/N:23,24,25,26,19,20,21,22,9,10,13,14,17,18,11,12,15,16,7,8,3,4,1,5,2,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,24.1,26.1/rA:46OOOOO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8;s11;s12;s1s5s11;s2s6s12;s3s13;s4s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s9;s9;s10;s10;s11;s12;s7;s8;s19;s20;s21;s22;s23;s24;s25;s26;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7289.inp" -scrdir="/scratch/" chk=000014432.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000014432 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 16 16 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 15 43 16 44 17 45 18 46 15 16 9 11 33 10 12 34 10 27 28 29 30 13 15 31 14 16 32 17 19 18 20 21 22 23 35 24 36 25 37 26 38 25 39 26 40 41 42 1.3552 0.981 1.3552 0.9808 1.3625 0.9726 1.3624 0.9727 1.227 1.2272 1.4509 1.4728 1.0201 1.4588 1.4559 1.02 1.5258 1.0962 1.0978 1.0977 1.096 1.4931 1.5251 1.0995 1.5128 1.518 1.0994 1.395 1.3949 1.385 1.3854 1.3949 1.395 1.395 1.0867 1.3949 1.0861 1.3948 1.0867 1.3949 1.0867 1.3947 1.086 1.3948 1.086 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 17 18 9 9 11 10 10 12 7 7 7 10 10 27 8 8 8 9 9 29 7 7 7 13 13 15 8 8 8 14 14 16 11 11 17 12 12 18 1 1 5 2 2 6 3 3 13 4 4 14 13 13 23 14 14 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 3 4 7 7 7 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 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 43 44 45 46 11 33 33 12 34 34 10 27 28 27 28 28 9 29 30 29 30 30 13 15 31 15 31 31 14 16 32 16 32 32 17 19 19 18 20 20 5 11 11 6 12 12 13 21 21 14 22 22 23 35 35 24 36 36 25 37 37 26 38 38 25 39 39 26 40 40 23 41 41 24 42 42 111.9441 111.9449 109.0507 109.0545 110.3644 109.498 109.3293 110.8726 109.3095 109.6988 110.1705 111.6624 110.3229 107.4385 109.3524 107.8054 110.1663 110.0963 111.6829 109.5223 107.4264 107.8694 112.9068 109.1601 107.3344 112.0194 110.5049 104.4777 112.1215 110.2665 107.8927 111.2566 110.3073 104.685 120.7406 119.2652 119.9941 120.0353 118.554 121.4106 122.21 115.2525 122.4816 122.2052 115.035 122.7295 120.7579 119.2476 119.9945 121.4692 119.2391 119.2916 119.9989 120.9667 119.0345 119.2929 121.4826 119.2245 120.0064 120.7804 119.2132 120.0012 120.784 119.2148 120.0024 119.9973 120.0003 119.9966 120.011 119.9924 120.0037 120.0062 119.9901 120.0072 120.0061 119.9867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 D111 D112 D113 43 43 44 44 45 45 46 46 11 11 11 33 33 33 9 9 9 33 33 33 12 12 12 34 34 34 10 10 10 34 34 34 7 7 7 27 27 27 28 28 28 7 7 15 15 31 31 7 7 13 13 31 31 8 8 16 16 32 32 8 8 14 14 32 32 11 11 19 19 11 11 17 17 12 12 20 20 12 12 18 18 3 3 13 13 4 4 14 14 13 13 35 35 14 14 36 36 17 17 37 37 18 18 38 38 19 19 39 39 20 20 40 40 1 1 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 15 15 16 16 17 17 18 18 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 5 11 6 12 13 21 14 22 10 27 28 10 27 28 13 15 31 13 15 31 9 29 30 9 29 30 14 16 32 14 16 32 8 29 30 8 29 30 8 29 30 17 19 17 19 17 19 1 5 1 5 1 5 18 20 18 20 18 20 2 6 2 6 2 6 3 21 3 21 23 35 23 35 4 22 4 22 24 36 24 36 25 37 25 37 26 38 26 38 25 39 25 39 26 40 26 40 23 41 23 41 24 42 24 42 21 41 21 41 22 42 22 42 0.9345 178.2794 0.6682 178.7179 -179.9459 0.0574 -179.9385 0.0542 179.4908 -61.2062 58.6594 59.0948 178.3978 -61.7366 59.5502 -175.1603 -62.4728 -179.9526 -54.6632 58.0244 -179.5566 59.5497 -60.2583 59.3886 -61.5052 178.6869 59.6962 -175.7432 -61.9661 -179.479 -54.9184 58.8588 179.2493 -59.5137 57.3916 57.4067 178.6436 -64.4511 -59.3393 61.8976 178.8029 61.1553 -118.8297 -62.5715 117.4435 -178.6219 1.3931 176.0388 -6.6243 -58.1582 119.1787 61.4894 -121.1737 61.3001 -118.6919 -62.7099 117.2981 -178.4313 1.5767 177.1889 -4.7728 -57.7557 120.2826 61.3822 -120.5795 -0.0005 179.9962 179.9844 -0.0189 179.9957 0.0368 0.0106 -179.9483 -0.0098 179.9975 179.982 -0.0108 179.995 0.0389 0.0031 -179.953 -179.9814 -0.006 0.0218 179.9973 -179.9756 -0.0056 0.0173 179.9873 -0.0053 -179.9862 179.9544 -0.0265 -0.002 -179.9826 179.9551 -0.0254 -0.0165 179.98 -179.9924 0.0041 -0.0163 179.9836 -179.9868 0.0131 0.0083 -179.9883 179.9892 -0.0073 0.0087 -179.9913 179.9892 -0.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 276 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= 19306 NPrTT= 99396 LenC2= 15866 LenP2D= 48710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.38D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00342 0.00456 0.00534 0.00613 0.00800 0.00882 0.00977 0.00995 0.01609 0.01650 0.01754 0.01861 0.02067 0.02153 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02159 0.02162 0.02166 0.02172 0.02185 0.02187 0.02219 0.02255 0.02281 0.02286 0.02717 0.02784 0.04224 0.04389 0.04426 0.04507 0.04905 0.05292 0.05653 0.05692 0.06282 0.06450 0.06833 0.06915 0.09000 0.09059 0.12600 0.12650 0.12759 0.12826 0.15045 0.15909 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16015 0.16038 0.16320 0.17986 0.18819 0.19190 0.19433 0.21615 0.21915 0.22001 0.22223 0.22372 0.22514 0.22572 0.22777 0.23756 0.24467 0.24574 0.24838 0.24983 0.24994 0.25040 0.25229 0.25704 0.26496 0.29876 0.30133 0.31112 0.31164 0.32816 0.33329 0.33757 0.33894 0.33936 0.34091 0.34128 0.35027 0.35194 0.35202 0.35239 0.35262 0.35267 0.35275 0.35286 0.35797 0.36700 0.37670 0.38158 0.42303 0.42505 0.42612 0.43028 0.44169 0.44322 0.45035 0.46419 0.46475 0.46492 0.46533 0.46820 0.47627 0.48377 0.49812 0.51208 0.51314 0.52478 0.52725 0.52849 0.53590 0.53948 0.92319 0.93179 RFO step: Lambda=-6.16625331D-08. 1 2 3 0.00270115 0.00000220 0.00000000 0.00000090 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.63231 1.88050 2.63235 1.88048 2.65392 1.86802 2.65404 1.86800 2.36220 2.36217 2.77131 2.77087 1.94135 2.77111 2.77073 1.94129 2.91056 2.08903 2.12200 2.12190 2.08905 2.89120 2.89803 2.12059 2.89140 2.89803 2.12048 2.68327 2.66653 2.68327 2.66641 2.66853 2.66848 2.67380 2.07377 2.67381 2.07369 2.67136 2.07538 2.67134 2.07535 2.66778 2.06865 2.66773 2.06865 2.07020 2.07021 1.90308 1.90320 1.94291 1.94314 2.03661 2.01913 1.96462 2.03790 2.01960 1.96483 1.92506 1.91086 1.96847 1.89210 1.90318 1.86177 1.92496 1.96883 1.91086 1.90302 1.89194 1.86181 1.95896 1.89554 1.94747 1.98276 1.85572 1.81891 1.95856 1.89561 1.94789 1.98281 1.85582 1.81873 2.11244 2.10778 2.06139 2.11261 2.10743 2.06148 2.14033 1.95123 2.18923 2.14037 1.95100 2.18940 2.03384 2.13553 2.11366 2.03372 2.13561 2.11371 2.12189 2.07114 2.09016 2.12177 2.07117 2.09024 2.08993 2.09752 2.09573 2.08976 2.09745 2.09596 2.08398 2.09819 2.10101 2.08399 2.09832 2.10088 2.09544 2.08700 2.10074 2.09556 2.08687 2.10074 -0.04895 -3.11981 -0.04922 -3.11988 -3.11237 0.04789 -3.10986 0.04999 -3.00157 -0.92095 1.14900 0.90933 2.98995 -1.22328 1.44886 -2.62737 -0.63210 -2.43894 -0.23198 1.76328 -2.99353 1.15708 -0.91315 0.91489 -1.21768 2.99527 1.45156 -2.62484 -0.62954 -2.43374 -0.22695 1.76835 -3.03517 -0.86427 1.15617 1.15602 -2.95627 -0.93582 -0.86454 1.30636 -2.95638 1.27417 -1.80600 -0.88483 2.31818 -2.87506 0.32795 -2.99613 0.21856 -0.80299 2.41170 1.20912 -1.85936 1.27421 -1.80444 -0.88460 2.31993 -2.87469 0.32984 -2.99852 0.21640 -0.80582 2.40910 1.20632 -1.86194 0.09101 -3.06900 -3.11041 0.01277 3.06974 -0.07132 -0.01219 3.12994 0.09161 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0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00008 0.00000 0.00006 0.00003 0.00003 -0.00002 0.00012 0.00005 0.00067 0.00062 0.00058 0.00093 0.00088 0.00084 -0.00002 0.00004 0.00001 -0.00021 -0.00015 -0.00018 0.00040 0.00033 0.00035 0.00046 0.00039 0.00041 -0.00019 -0.00017 -0.00024 -0.00021 -0.00019 -0.00026 0.00020 0.00034 0.00027 0.00027 0.00041 0.00035 0.00037 0.00051 0.00045 0.00025 0.00035 0.00026 0.00036 0.00014 0.00023 -0.00023 -0.00014 -0.00031 -0.00022 -0.00014 -0.00006 -0.00043 -0.00035 -0.00038 -0.00030 -0.00043 -0.00036 0.00036 0.00032 0.00032 0.00028 0.00042 0.00039 -0.00006 -0.00001 -0.00016 -0.00011 -0.00005 -0.00014 0.00004 -0.00005 -0.00005 0.00001 -0.00012 -0.00006 -0.00001 -0.00004 0.00006 0.00003 0.00017 0.00019 0.00012 0.00014 0.00011 0.00012 0.00004 0.00005 0.00002 0.00008 0.00011 0.00017 -0.00004 0.00004 -0.00001 0.00007 -0.00006 -0.00002 -0.00008 -0.00004 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00005 -0.00007 -0.00012 0.00002 0.00001 -0.00006 -0.00007 -0.00012 0.00000 -0.00011 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00007 0.00006 -0.00007 0.00004 0.00000 -0.00008 -0.00002 0.00000 0.00004 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00009 0.00003 0.00001 -0.00008 0.00005 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00006 0.00006 -0.00004 0.00010 -0.00010 0.00004 0.00011 -0.00003 0.00008 -0.00005 0.00007 -0.00003 -0.00004 -0.00005 -0.00002 0.00008 -0.00001 -0.00001 -0.00001 -0.00005 -0.00012 -0.00008 0.00001 0.00013 0.00009 -0.00002 -0.00005 -0.00013 0.00006 0.00006 0.00010 -0.00003 0.00000 0.00002 -0.00002 -0.00009 0.00009 -0.00001 0.00002 0.00002 -0.00004 0.00004 0.00004 -0.00006 -0.00005 0.00003 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00005 -0.00003 0.00014 -0.00005 0.00007 0.00003 0.00018 0.00012 0.00090 0.00088 0.00084 0.00099 0.00098 0.00093 0.00052 0.00054 0.00048 0.00052 0.00054 0.00048 0.00065 0.00061 0.00062 0.00052 0.00048 0.00049 0.00028 0.00023 0.00015 0.00047 0.00041 0.00033 0.00059 0.00067 0.00061 0.00061 0.00070 0.00063 0.00071 0.00079 0.00073 0.00040 0.00053 0.00050 0.00063 0.00040 0.00053 0.00009 0.00010 -0.00004 -0.00002 0.00013 0.00014 -0.00039 -0.00030 -0.00021 -0.00012 -0.00027 -0.00018 0.00055 0.00035 0.00042 0.00022 0.00056 0.00036 -0.00003 0.00001 -0.00015 -0.00011 -0.00007 -0.00020 0.00005 -0.00008 -0.00004 0.00001 -0.00013 -0.00007 -0.00003 -0.00011 0.00006 -0.00002 0.00016 0.00018 0.00012 0.00015 0.00011 0.00014 0.00005 0.00008 0.00001 0.00007 0.00015 0.00020 -0.00004 0.00004 0.00005 0.00012 -0.00005 -0.00001 -0.00008 -0.00004 -0.00002 0.00000 -0.00005 -0.00003 -0.00001 -0.00005 -0.00007 -0.00011 0.00002 0.00000 -0.00006 -0.00008 2.63220 1.88050 2.63225 1.88048 2.65391 1.86802 2.65402 1.86800 2.36226 2.36223 2.77124 2.77091 1.94136 2.77102 2.77071 1.94128 2.91059 2.08903 2.12202 2.12193 2.08906 2.89118 2.89794 2.12062 2.89141 2.89795 2.12053 2.68326 2.66655 2.68326 2.66643 2.66851 2.66848 2.67382 2.07379 2.67381 2.07369 2.67137 2.07539 2.67134 2.07536 2.66779 2.06865 2.66775 2.06865 2.07020 2.07021 1.90311 1.90319 1.94297 1.94319 2.03657 2.01923 1.96452 2.03794 2.01971 1.96480 1.92514 1.91081 1.96855 1.89207 1.90315 1.86172 1.92495 1.96891 1.91086 1.90302 1.89193 1.86177 1.95884 1.89547 1.94748 1.98289 1.85581 1.81890 1.95851 1.89548 1.94795 1.98287 1.85592 1.81870 2.11244 2.10779 2.06137 2.11253 2.10752 2.06147 2.14035 1.95125 2.18918 2.14041 1.95103 2.18934 2.03379 2.13556 2.11368 2.03369 2.13562 2.11374 2.12190 2.07116 2.09013 2.12177 2.07117 2.09025 2.08993 2.09754 2.09570 2.08975 2.09748 2.09594 2.08398 2.09818 2.10103 2.08399 2.09830 2.10089 2.09543 2.08698 2.10076 2.09556 2.08686 2.10075 -0.04899 -3.11985 -0.04909 -3.11993 -3.11230 0.04792 -3.10968 0.05011 -3.00067 -0.92006 1.14985 0.91032 2.99093 -1.22235 1.44938 -2.62682 -0.63162 -2.43842 -0.23144 1.76376 -2.99288 1.15769 -0.91253 0.91541 -1.21720 2.99576 1.45184 -2.62461 -0.62939 -2.43327 -0.22654 1.76868 -3.03459 -0.86360 1.15678 1.15663 -2.95557 -0.93519 -0.86384 1.30715 -2.95566 1.27457 -1.80548 -0.88433 2.31881 -2.87466 0.32848 -2.99604 0.21867 -0.80303 2.41168 1.20925 -1.85923 1.27382 -1.80474 -0.88482 2.31981 -2.87497 0.32966 -2.99798 0.21674 -0.80540 2.40932 1.20688 -1.86158 0.09098 -3.06899 -3.11056 0.01265 3.06967 -0.07152 -0.01214 3.12985 0.09157 -3.06798 -3.11144 0.01220 3.06849 -0.07242 -0.01188 3.13041 3.11842 -0.01786 -0.00371 -3.13999 3.11928 -0.01714 -0.00330 -3.13972 0.00264 -3.13810 -3.13935 0.00308 0.00261 -3.13797 -3.13968 0.00292 -0.00613 3.13994 3.13016 -0.00696 -0.00631 3.13968 3.13012 -0.00708 0.00667 -3.13944 -3.13577 0.00131 0.00666 -3.13936 -3.13595 0.00122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000012 0.009835 0.002701 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.068445e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 15 43 16 44 17 45 18 46 15 16 9 11 33 10 12 34 10 27 28 29 30 13 15 31 14 16 32 17 19 18 20 21 22 23 35 24 36 25 37 26 38 25 39 26 40 41 42 1.393 0.9951 1.393 0.9951 1.4044 0.9885 1.4045 0.9885 1.25 1.25 1.4665 1.4663 1.0273 1.4664 1.4662 1.0273 1.5402 1.1055 1.1229 1.1229 1.1055 1.53 1.5336 1.1222 1.5301 1.5336 1.1221 1.4199 1.4111 1.4199 1.411 1.4121 1.4121 1.4149 1.0974 1.4149 1.0973 1.4136 1.0982 1.4136 1.0982 1.4117 1.0947 1.4117 1.0947 1.0955 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 15 16 17 18 9 9 11 10 10 12 7 7 7 10 10 27 8 8 8 9 9 29 7 7 7 13 13 15 8 8 8 14 14 16 11 11 17 12 12 18 1 1 5 2 2 6 3 3 13 4 4 14 13 13 23 14 14 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 3 4 7 7 7 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 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 43 44 45 46 11 33 33 12 34 34 10 27 28 27 28 28 9 29 30 29 30 30 13 15 31 15 31 31 14 16 32 16 32 32 17 19 19 18 20 20 5 11 11 6 12 12 13 21 21 14 22 22 23 35 35 24 36 36 25 37 37 26 38 38 25 39 39 26 40 40 23 41 41 24 42 42 109.0383 109.0453 111.3205 111.3335 116.6893 115.6877 112.5646 116.7632 115.7148 112.5762 110.2978 109.4843 112.7852 108.4092 109.0444 106.6713 110.2923 112.8055 109.4844 109.0351 108.4002 106.674 112.2403 108.6067 111.5821 113.6037 106.3247 104.2161 112.2172 108.6105 111.6057 113.6065 106.3304 104.2054 121.034 120.7668 118.109 121.0439 120.7471 118.1143 122.6318 111.7973 125.4334 122.6342 111.7838 125.4436 116.5307 122.3568 121.1037 116.5234 122.3613 121.1069 121.5752 118.6675 119.7573 121.5687 118.6692 119.762 119.7441 120.1788 120.0764 119.7345 120.175 120.0898 119.4033 120.2175 120.3792 119.4039 120.2248 120.3713 120.0597 119.5763 120.3635 120.067 119.5688 120.3637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D109 D110 D111 D112 43 43 44 44 45 45 46 46 11 11 11 33 33 33 9 9 9 33 33 33 12 12 12 34 34 34 10 10 10 34 34 34 7 7 7 27 27 27 28 28 28 7 7 15 15 31 31 7 7 13 13 31 31 8 8 16 16 32 32 8 8 14 14 32 32 11 11 19 19 11 11 17 17 12 12 20 20 12 12 18 18 3 3 13 13 4 4 14 14 13 13 35 35 14 14 36 36 17 17 37 37 18 18 38 38 19 19 39 39 20 20 40 1 1 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 15 15 16 16 17 17 18 18 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 5 11 6 12 13 21 14 22 10 27 28 10 27 28 13 15 31 13 15 31 9 29 30 9 29 30 14 16 32 14 16 32 8 29 30 8 29 30 8 29 30 17 19 17 19 17 19 1 5 1 5 1 5 18 20 18 20 18 20 2 6 2 6 2 6 3 21 3 21 23 35 23 35 4 22 4 22 24 36 24 36 25 37 25 37 26 38 26 38 25 39 25 39 26 40 26 40 23 41 23 41 24 42 24 42 21 41 21 41 22 42 22 -2.8044 -178.7522 -2.8202 -178.756 -178.3257 2.7438 -178.1817 2.8642 -171.9775 -52.7665 65.8331 52.1006 171.3117 -70.0887 83.0134 -150.537 -36.2168 -139.741 -13.2914 101.0287 -171.5165 66.296 -52.3199 52.4196 -69.7679 171.6162 83.1682 -150.3922 -36.0698 -139.4429 -13.0033 101.319 -173.9026 -49.5191 66.2438 66.2351 -169.3815 -53.6186 -49.5346 74.8488 -169.3883 73.0046 -103.4764 -50.6971 132.8219 -164.7288 18.7902 -171.6658 12.5228 -46.0081 138.1804 69.2777 -106.5338 73.0067 -103.387 -50.684 132.9223 -164.7077 18.8986 -171.8027 12.3986 -46.1703 138.031 69.1172 -106.6814 5.2145 -175.8406 -178.2134 0.7315 175.8833 -4.0863 -0.6983 179.3321 5.2488 -175.783 -178.265 0.7032 175.8127 -4.1429 -0.6843 179.3601 178.6634 -1.0342 -0.2191 -179.9166 178.7153 -0.9902 -0.1917 -179.8972 0.1507 -179.8041 -179.88 0.1652 0.1518 -179.7947 -179.893 0.1605 -0.3485 179.9059 179.3494 -0.3962 -0.36 179.8906 179.3458 -0.4036 0.3829 -179.8735 -179.6623 0.0813 0.3805 -179.8722 -179.6731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2023999999997 AuxInfo=1/0/N:23,24,25,26,19,20,21,22,9,10,13,14,17,18,11,12,15,16,7,8,3,4,1,5,2,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,24.1,26.1/rA:46OOOOO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8;s11;s12;s1s5s11;s2s6s12;s3s13;s4s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s9;s9;s10;s10;s11;s12;s7;s8;s19;s20;s21;s22;s23;s24;s25;s26;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.883091 0.000000 3.777282 9.035269 0.000000 9.026484 3.758253 6.322820 0.000000 2.261577 9.732853 3.180077 8.102977 0.000000 9.756790 2.261658 8.139552 3.179642 9.036485 0.000000 3.678455 7.255940 2.996729 5.681147 2.694727 6.368332 0.000000 7.266191 3.668872 5.710500 2.980761 6.354800 2.708174 3.722317 0.000000 4.823427 6.098364 3.799410 4.598103 4.139092 4.988496 1.450944 2.447606 0.000000 6.101132 4.818477 4.630634 3.794077 4.967715 4.160212 2.441318 1.458780 1.525799 0.000000 2.434338 8.489163 2.857276 6.691870 2.416933 7.335583 1.472846 4.847895 2.400382 3.756458 0.000000 8.489939 2.425242 6.720895 2.857235 7.319375 2.413392 4.841075 1.455869 3.750464 2.400202 6.113168 0.000000 2.952978 8.786456 2.397232 6.437580 3.451566 7.422836 2.471972 5.156177 2.897213 4.307410 1.493122 6.490936 0.000000 8.783597 2.935525 6.453041 2.396743 7.396453 3.460324 5.139489 2.463112 4.291362 2.893573 6.484541 1.512812 6.755582 0.000000 1.355179 9.694698 3.024575 7.936043 1.227016 8.724330 2.443321 6.136913 3.738074 4.881796 1.525135 7.281795 2.502598 7.517316 0.000000 9.702337 1.355189 7.957432 3.012059 8.709967 1.227160 6.135135 2.440241 4.885934 3.743527 7.286029 1.517966 7.527451 2.501583 8.563087 0.000000 3.586066 9.047298 1.362506 6.266916 3.724609 7.832986 3.071523 5.576423 3.564661 4.702759 2.510977 6.776026 1.395047 6.735369 3.097133 7.855894 0.000000 9.034905 3.556215 6.269294 1.362408 7.794330 3.719010 5.543468 3.047868 4.666032 3.550477 6.749390 2.510814 6.719838 1.384972 7.833032 3.079140 6.491148 0.000000 3.629065 9.128520 3.665903 6.820228 4.654126 7.481671 3.530823 5.561340 3.537298 5.013804 2.492283 6.985107 1.394899 7.436969 3.551163 7.804895 2.416092 7.339159 0.000000 9.116782 3.595909 6.838038 3.665880 7.451650 4.644715 5.536583 3.505974 4.986757 3.516515 6.974667 2.492295 7.431142 1.385406 7.788960 3.533946 7.353764 2.416086 8.281847 0.000000 4.631027 9.624896 2.378914 6.494968 5.057462 8.276089 4.371927 6.320726 4.597710 5.680161 3.789638 7.507317 2.416076 7.400532 4.389430 8.427673 1.394874 6.915670 2.789694 8.142840 0.000000 9.605526 4.595431 6.484858 2.378800 8.228369 5.050402 6.278804 4.347312 5.635031 4.578178 7.472568 3.789567 7.376447 2.398857 8.397207 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2.116886 2.642446 1.096222 2.128913 2.682807 3.996924 2.564039 4.397916 4.109221 4.969485 3.040798 4.442736 3.048561 5.282963 3.826118 5.371281 3.832271 6.084470 4.166295 6.122889 0.000000 4.944988 6.237194 4.653379 5.187438 4.583555 4.928567 2.101598 2.687996 1.097764 2.154818 2.643009 4.044678 3.242714 4.901680 4.021763 4.984081 4.217611 5.378975 3.531968 5.647947 5.198131 6.478671 4.659190 6.703537 5.383235 7.069123 1.772780 0.000000 6.230691 4.950073 5.229824 4.659165 4.913986 4.599333 2.687320 2.105567 2.156947 1.097707 4.052901 2.652595 4.913171 3.260956 4.978406 4.032241 5.418105 4.222815 5.667750 3.536588 6.523628 5.201629 6.732393 4.661717 7.109164 5.385616 3.043204 2.494985 0.000000 6.247562 5.042959 4.175521 3.517034 4.889622 4.660428 2.637473 2.123812 2.128569 1.095967 4.011232 2.681238 4.430953 2.549080 4.972843 4.107322 4.498832 3.031386 5.326452 3.012232 5.439289 3.807639 6.141358 3.792323 6.190503 4.134350 2.450993 3.041443 1.773249 0.000000 2.654335 8.581350 3.937735 7.128371 3.064616 7.304940 2.084011 4.970654 2.635684 4.034464 1.099480 6.286094 2.142049 6.892155 2.091251 7.349917 3.417906 7.263999 2.567125 7.436409 4.558000 8.130031 3.960446 8.284287 4.772472 8.603820 3.049849 2.400914 4.203060 4.544903 0.000000 8.588409 2.646757 7.167224 3.936934 7.299510 3.060397 4.975678 2.076454 4.042070 2.638891 6.300563 1.099373 6.908326 2.156763 7.355205 2.087809 7.300791 3.415802 7.459118 2.563494 8.172792 4.555370 8.314477 3.956683 8.643265 4.769093 4.544306 4.214935 2.414356 3.042107 6.387095 0.000000 3.861869 7.325876 3.785223 6.236900 2.576726 6.631798 1.020104 3.981307 2.033199 2.632911 2.050488 4.945547 3.344579 5.323103 2.595940 6.290049 4.004221 5.950031 4.342555 5.531123 5.343428 6.699959 5.601505 6.330753 6.018516 6.872012 2.957030 2.401564 2.440159 2.933015 2.351495 4.851898 0.000000 7.326737 3.872989 6.255852 3.763061 6.616826 2.591220 3.979829 1.020047 2.639322 2.037799 4.945442 2.039902 5.327058 3.345441 6.285278 2.605003 5.969792 3.982305 5.542156 4.328382 6.725984 5.320795 6.349488 5.584455 6.897501 5.997729 2.940192 2.441534 2.401155 2.961183 4.840127 2.355079 4.147549 0.000000 3.776442 9.166994 4.557281 7.243398 4.951035 7.440629 3.769697 5.632075 3.668399 5.166966 2.709459 7.083670 2.164868 7.737463 3.788708 7.828444 3.407350 7.779972 1.086722 8.595190 3.876303 8.689726 2.144416 9.426427 3.394130 9.469544 3.388556 3.332208 5.694575 5.678302 2.315584 7.460596 4.409820 5.418059 0.000000 9.157121 3.746169 7.269028 4.554789 7.418420 4.937908 5.614402 3.744860 5.147021 3.647157 7.081659 2.705813 7.736465 2.161115 7.817676 3.771490 7.801369 3.405415 8.601124 1.086056 8.717824 3.875685 9.440143 2.145786 9.493397 3.394758 5.644068 5.684181 3.334285 3.348972 7.444953 2.308253 5.413191 4.397382 8.810181 0.000000 5.381818 10.028859 2.629120 6.690056 5.607937 8.810715 5.100369 6.910727 5.365444 6.273290 4.671461 7.976421 3.406127 7.673656 5.115821 8.902621 2.162902 7.055060 3.876355 8.353711 1.086735 7.176479 3.395228 8.456348 2.146162 7.897292 4.580697 6.080041 7.138895 5.863585 5.530065 8.688048 6.055157 7.428333 4.962893 9.009904 0.000000 10.007051 5.347927 6.669172 2.629033 8.758214 5.602147 6.865071 5.077685 6.224802 5.347413 7.934420 4.671388 7.643455 3.390612 8.867854 5.097226 7.033122 2.162994 8.322369 3.876335 7.166180 1.086709 8.434858 3.395384 7.886229 2.146212 5.791144 7.087847 6.083105 4.568457 8.639649 5.527700 7.398688 6.031335 8.974251 4.962262 6.976189 0.000000 5.425267 10.153304 5.238236 7.588125 6.720559 8.246279 5.594993 6.882650 5.325377 6.679832 4.645257 8.284152 3.400270 8.743271 5.607036 8.817231 3.875819 8.398663 2.154166 9.768739 3.399972 9.158646 1.086043 10.429184 2.153895 10.148505 4.583858 5.238499 7.466523 6.980470 4.631724 8.916180 6.446586 6.807591 2.465424 10.213783 4.289905 9.153839 0.000000 10.132744 5.387285 7.594925 5.238235 8.207192 6.709584 6.848835 5.569528 6.644265 5.299612 8.266901 4.645273 8.729348 3.385222 8.793383 5.588295 8.403118 3.875917 9.761583 2.154170 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-55.9844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:23,24,25,26,19,20,21,22,9,10,13,14,17,18,11,12,15,16,7,8,3,4,1,5,2,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,24.1,26.1/rA:46OOOOO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8;s11;s12;s1s5s11;s2s6s12;s3s13;s4s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s9;s9;s10;s10;s11;s12;s7;s8;s19;s20;s21;s22;s23;s24;s25;s26;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.942560 0.000000 3.170423 9.938517 0.000000 9.935302 3.172756 8.912257 0.000000 2.319648 9.601194 3.307064 9.235920 0.000000 9.600865 2.319681 9.238128 3.305029 8.387525 0.000000 3.674811 7.324931 3.206537 6.552856 2.763485 6.237236 0.000000 7.324287 3.674848 6.554564 3.206782 6.236140 2.763485 3.753201 0.000000 4.877594 6.133512 4.464735 5.186526 4.092606 4.937491 1.466513 2.467620 0.000000 6.133302 4.877556 5.190144 4.466552 4.935720 4.091860 2.467788 1.466408 1.540199 0.000000 2.424590 8.613368 2.838924 7.518759 2.477333 7.355892 1.466284 4.960013 2.496456 3.824034 0.000000 8.613746 2.424412 7.522023 2.839101 7.356663 2.477432 4.960809 1.466207 3.823821 2.497293 6.268716 0.000000 2.865881 9.180705 2.402078 7.653347 3.656924 8.119340 2.487756 5.562658 3.253106 4.496869 1.529955 6.803011 0.000000 9.179925 2.867027 7.655809 2.402034 8.119722 3.656429 5.562067 2.487447 4.493683 3.255293 6.801824 1.530064 7.015203 0.000000 1.392961 9.677188 2.783880 8.898441 1.250021 8.404648 2.436552 6.118304 3.738964 4.871009 1.533573 7.357768 2.563505 7.995013 0.000000 9.677117 1.392981 8.901247 2.783726 8.404947 1.250007 6.119149 2.436548 4.871699 3.738818 7.357283 1.533571 7.995383 2.563637 8.434859 0.000000 3.281408 9.787940 1.404397 8.339875 3.996443 9.000019 3.208160 6.308040 4.169532 5.112249 2.568446 7.376154 1.419923 7.405636 3.092044 8.710514 0.000000 9.785065 3.283938 8.340271 1.404456 8.998587 3.995271 6.306021 3.207967 5.107450 4.171751 7.373075 2.568667 7.403462 1.419924 8.708199 3.092288 7.867578 0.000000 3.800735 9.349053 3.689098 7.400367 4.899002 8.211179 3.457878 5.802920 3.716100 5.031326 2.557456 7.080385 1.411065 7.184147 3.738199 8.157215 2.428020 7.302918 0.000000 9.347642 3.802274 7.402313 3.689088 8.211493 4.899025 5.801062 3.456571 5.026393 3.717346 7.078451 2.557250 7.183451 1.411005 8.156411 3.738673 7.304501 2.428037 7.513104 0.000000 4.420735 10.484004 2.467626 8.743760 5.386317 9.851103 4.472659 7.144635 5.216539 6.072121 3.869787 8.124523 2.466152 7.911667 4.455862 9.484209 1.412123 8.202717 2.814501 7.727880 0.000000 10.479348 4.424029 8.742444 2.467711 9.848628 5.385248 7.141017 4.471994 6.065208 5.218601 8.119822 3.869947 7.907602 2.466171 9.480456 4.456365 8.200837 1.412100 7.724246 2.814640 8.305734 0.000000 4.825302 10.075089 4.224613 7.847914 6.095035 9.133371 4.660819 6.702819 4.863144 6.007446 3.867082 7.858067 2.466563 7.705976 4.933726 8.977732 2.821367 7.660966 1.414916 7.929616 2.447562 7.833840 0.000000 10.071460 4.827908 7.847552 4.224597 9.132163 6.094898 6.698995 4.659198 6.000174 4.864194 7.854088 3.866887 7.702945 2.466435 8.975027 4.934409 7.660141 2.821284 7.927240 1.414918 7.835118 2.447622 8.100770 0.000000 5.080469 10.615038 3.746186 8.508036 6.293312 9.908203 5.069531 7.318273 5.505422 6.465762 4.375128 8.343494 2.847004 8.049634 5.219835 9.603922 2.444007 8.099602 2.440553 8.026356 1.413623 8.121852 1.411727 8.049890 0.000000 10.609876 5.083724 8.506143 3.746176 9.905665 6.292640 7.313689 5.068128 6.457629 5.506839 8.338237 4.375006 8.045021 2.846839 9.599832 5.220449 8.097133 2.443860 8.022251 2.440542 8.121352 1.413614 8.048106 1.411704 8.092607 0.000000 5.116227 6.350513 4.527058 4.834439 4.782943 5.249264 2.110497 2.752990 1.105465 2.160939 2.714651 4.074869 2.952183 4.431241 4.179058 5.133339 3.909035 4.769920 3.051663 5.000942 4.724647 5.571983 4.042679 5.775938 4.776534 6.025848 0.000000 5.063717 6.164612 5.286910 5.322274 4.305162 4.588749 2.164972 2.637519 1.122912 2.182161 2.868978 4.077274 3.850324 4.991017 3.989217 4.809240 4.965828 5.519572 4.147630 5.736900 6.050377 6.609723 5.397817 6.797265 6.229442 7.177598 1.787517 0.000000 6.162328 5.066160 5.329048 5.290259 4.585321 4.303342 2.637401 2.165089 2.182003 1.122863 4.075753 2.873836 4.993916 3.858502 4.806775 3.990478 5.526272 4.972277 5.740338 4.157823 6.619007 6.057783 6.803934 5.407867 7.186873 6.238264 3.082673 2.613457 0.000000 6.352172 5.113834 4.839474 4.532599 5.246631 4.781330 2.753098 2.110418 2.160832 1.105479 4.077816 2.712742 4.439478 2.953939 5.133657 4.177147 4.779029 3.914069 5.013047 3.050301 5.584688 4.730268 5.791441 4.043047 6.041580 4.780011 2.430028 3.082739 1.787520 0.000000 2.696771 8.684110 3.897926 7.479472 3.044949 7.178885 2.149355 5.038963 2.653233 4.148536 1.122167 6.451345 2.136628 7.093824 2.111008 7.358668 3.436734 7.543004 2.597703 7.570495 4.597316 8.369471 4.008578 8.397466 4.821453 8.763357 2.799976 2.597608 4.464520 4.613282 0.000000 8.686868 2.695004 7.485063 3.897901 7.182189 3.045744 5.041667 2.149535 4.150341 2.654176 6.453532 1.122108 7.097135 2.136755 7.361571 2.110816 7.548234 3.436863 7.574309 2.597780 8.376151 4.597499 8.403109 4.008673 8.770345 4.821506 4.611155 4.470105 2.605053 2.794376 6.756672 0.000000 3.799285 7.416078 3.465676 7.075068 2.244837 6.351699 1.027320 4.045242 2.124181 2.698944 2.088400 5.126480 3.302631 5.883953 2.418724 6.243602 3.836529 6.796975 4.399459 6.045993 5.172317 7.703097 5.609946 7.047258 5.925632 7.810694 3.008583 2.604432 2.417760 3.064715 2.745058 4.998533 0.000000 7.416340 3.798868 7.077271 3.461957 6.352317 2.244371 4.046936 1.027284 2.701299 2.124361 5.126263 2.088440 5.883952 3.301089 6.243906 2.418280 6.798500 3.833450 6.046103 4.398022 7.705405 5.168765 7.048630 5.607551 7.813093 5.922280 3.068292 2.420603 2.602988 3.008932 4.995923 2.747124 4.293387 0.000000 4.087617 9.109607 4.562706 7.118326 5.128429 7.759540 3.620319 5.587936 3.589537 5.012022 2.743976 6.948306 2.163581 7.188936 3.992679 7.858473 3.420727 7.228770 1.097394 7.715076 3.911882 7.772004 2.178893 8.232328 3.435151 8.252749 2.923848 3.732838 5.746416 5.204469 2.326885 7.530977 4.555407 5.654992 0.000000 9.109498 4.088324 7.121589 4.562619 7.761084 5.128902 5.586889 3.618807 5.008241 3.590027 6.947520 2.743616 7.189501 2.163508 7.858908 3.993112 7.231620 3.420701 7.716271 1.097347 7.776812 3.911976 8.235753 2.178907 8.257880 3.435125 5.193393 5.745664 3.743810 2.918160 7.528350 2.326935 5.655914 4.554964 7.969840 0.000000 5.076597 11.094768 2.726214 9.450624 5.934429 10.628670 5.238273 7.884950 6.062648 6.760946 4.748183 8.750423 3.459148 8.441886 5.138527 10.171580 2.181618 8.782308 3.912720 8.086097 1.098243 8.777166 3.442887 8.076258 2.181869 8.426055 5.632184 6.963221 7.236669 6.155572 5.570035 8.916950 5.824583 8.521684 5.010088 8.075964 0.000000 11.089116 5.080004 9.448372 2.726237 10.625361 5.932942 7.880907 5.237745 6.753716 6.064764 8.744959 4.748316 8.436846 3.459120 10.166955 5.138874 8.779398 2.181546 8.081302 3.912846 8.775992 1.098230 8.073688 3.443001 8.425285 2.181994 6.143388 7.225883 6.969732 5.638994 8.909470 5.570141 8.518780 5.820530 8.069988 5.010168 9.274431 0.000000 5.690237 10.390961 5.319049 7.922652 7.042751 9.411721 5.514493 7.153357 5.507164 6.648838 4.737568 8.297979 3.453952 8.088589 5.858037 9.310019 3.916029 7.856992 2.181600 8.418659 3.441921 7.962055 1.094684 8.522851 2.180455 8.294035 4.584003 5.924843 7.526885 6.478144 4.685534 8.953343 6.497399 7.433761 2.510529 8.840275 4.350425 8.054911 0.000000 10.387025 5.692926 7.921850 5.319035 9.410587 7.042976 7.149017 5.512673 6.641112 5.507800 8.293717 4.737407 8.085199 3.453890 9.307163 5.858929 7.855697 3.915944 8.415906 2.181677 7.962821 3.441901 8.522337 1.094680 8.295252 2.180346 6.461431 7.520421 5.935500 4.582738 8.947615 4.685766 7.432476 6.495290 8.836594 2.510706 8.057014 4.350456 9.011218 0.000000 6.074896 11.309047 4.636378 9.056540 7.348307 10.719175 6.124678 8.158727 6.497245 7.376125 5.470358 9.104010 3.942482 8.664651 6.285945 10.364867 3.434529 8.605483 3.437961 8.580043 2.174213 8.460345 2.180965 8.435547 1.095501 8.369920 5.706301 7.236110 8.137298 6.873557 5.896675 9.560869 6.980097 8.690858 4.346461 8.876539 2.504741 8.672574 2.519091 8.623981 0.000000 11.302578 6.078488 9.053262 4.636371 10.715823 7.347633 8.153193 6.123137 7.367009 6.498503 9.097679 5.470233 8.658702 3.942322 10.359730 6.286656 8.601524 3.434370 8.574478 3.437957 8.458182 2.174128 8.432088 2.180952 8.368171 1.095507 6.856465 8.126643 7.244969 5.710006 9.552938 5.896746 8.687880 6.976455 8.870089 4.346457 8.671684 2.504827 8.621097 2.518942 8.508087 0.000000 0.995119 11.623535 3.659557 10.791169 2.394746 10.281622 4.387875 8.063140 5.661146 6.829262 3.289564 9.314977 3.808921 9.936853 1.958300 10.369084 4.036976 10.618231 4.783644 10.053314 5.141279 11.335648 5.753834 10.806613 5.903935 11.419961 6.003140 5.814914 6.725308 7.058553 3.571837 9.299829 4.315502 8.139682 5.073325 9.733011 5.660618 11.983343 6.622874 11.071927 6.855876 12.120276 0.000000 11.623523 0.995109 10.794269 3.661315 10.281928 2.394919 8.064003 4.388047 6.830051 5.660921 9.314569 3.289482 9.937386 3.809729 10.369127 1.958390 10.620836 4.038921 10.054304 4.785058 11.339877 5.144114 10.809669 5.756301 11.424562 5.906927 7.058243 6.728195 5.816107 6.000855 9.296968 3.570512 8.139379 4.315166 9.732685 5.074163 11.988583 5.663588 11.075190 6.625583 12.126111 6.859304 12.298109 0.000000 3.956992 10.490406 0.988513 9.481321 4.098706 9.960057 4.094452 7.244077 5.304437 5.877530 3.823703 8.097358 3.248272 8.101893 3.698657 9.532251 1.989721 8.795013 4.413432 7.691998 2.534695 9.076011 4.700343 8.004821 3.937642 8.697257 5.323016 6.189689 5.999376 5.386137 4.878616 8.007868 4.298194 7.846018 5.370811 7.381416 2.368491 9.789748 5.781763 7.949660 4.656285 9.155273 4.316626 11.382001 0.000000 10.484017 3.960921 9.478490 0.988501 9.955313 4.096625 7.239958 4.093673 5.871378 5.305129 8.091175 3.823748 8.096171 3.248312 9.526584 3.698983 8.791487 1.989912 7.686430 4.413613 9.074098 2.535084 8.001494 4.700611 8.695694 3.937985 5.378574 5.988947 6.191843 5.328594 7.999261 4.878658 7.841688 4.293053 7.374437 5.370880 9.788939 2.368880 7.946682 5.782019 9.155183 4.656657 11.375806 4.320234 10.032945 0.000000 0.3028702 0.0926397 0.0808706 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= 287 287 287 287 287 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= 19306 NPrTT= 99396 LenC2= 15475 LenP2D= 47371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.00D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 288 288 288 288 289 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1256.57940583738 -1256.75790642282 -0.178500585437 -1256.88979202000 -0.131885597184 -1255.92433692036 0.965455099649 -1257.04681253700 -1.122475616645 -1257.11288550146 -0.066072964464 -1257.13485425541 -0.021968753943 -1257.13530983096 -0.000455575550 -1257.13534806532 -0.000038234358 -1257.13536654217 -0.000018476860 -1257.13502884741 0.000337694768 -1257.13503245578 -0.000003608377 -1257.13503049178 0.000001964004 -1257.13503282737 -0.000002335588 -1257.13503289400 -0.000000066634 -1257.13503289444 -0.000000000437 -1257.13503289443 0.000000000007 -1257.13503289455 -0.000000000121 -1257.13503289 18 1.253117534264e+03 -7.575070117354e+03 2.748109662737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. 3.43669877e-02 6.91569725e-03 6.96009800e-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 8 8 7 7 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 0.022127211 0.027540559 -0.004303659 -0.022272453 -0.027543914 -0.002461810 -0.005641857 -0.024508112 -0.012999439 0.005478560 0.024092096 -0.014640198 -0.007692512 -0.037716798 -0.006148921 0.007637156 0.037637117 -0.007320470 0.006085083 -0.002418887 0.008977796 0.004385829 0.003256922 0.007164350 -0.014139961 0.001947774 0.003511621 0.010751105 0.001789664 0.003799316 -0.000058006 -0.013299255 -0.013518065 -0.006511299 0.002230836 -0.003597357 0.000110189 -0.002142338 -0.017403221 0.003534771 0.013636236 -0.036440298 -0.020764533 0.003197252 0.013117275 0.020057435 -0.000800711 0.010661300 0.002847513 0.011813837 0.009547119 -0.002982965 -0.011193249 0.018803682 0.002026300 0.005337009 0.002049067 -0.004360007 -0.012246647 0.004742937 0.002793284 0.008922150 0.008929453 -0.002636821 -0.008377213 0.010445213 0.004600577 0.014485607 -0.003186388 -0.005053685 -0.016221602 -0.002417656 0.001951791 0.004656576 0.008638771 -0.001882682 -0.004356325 0.008736305 0.002575531 0.001462292 0.003052199 0.000084123 0.014323821 -0.011179425 -0.000019843 -0.014291109 -0.010754674 -0.002869617 -0.001247995 0.003101408 0.009419077 0.014578769 -0.006540710 -0.010041346 -0.015053611 -0.006245699 -0.000889414 -0.012156127 -0.002626693 0.001487281 0.012239773 -0.002636171 -0.000535454 -0.001054982 -0.006493466 0.000506319 0.000943711 -0.006639200 -0.000979872 -0.004204039 0.007281285 0.000997667 0.004366075 0.007269510 0.001641130 0.005947546 -0.000792587 -0.001671228 -0.006079083 -0.000390534 0.001268719 0.003479577 0.005247187 -0.001215653 -0.003270915 0.005349716 0.003459358 -0.010116805 0.000132036 -0.003625303 0.010144764 -0.000235345 -0.001429634 -0.007319990 0.014450193 0.001448135 0.007589746 0.013964248 0.037716798 0.010780526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1257.18006947218 -1257.18009468763 -0.000025215442 -1257.18009314943 0.000001538197 -1257.18009507505 -0.000001925621 -1257.18009509207 -0.000000017022 -1257.18009510553 -0.000000013462 -1257.18009510632 -0.000000000789 -1257.18009510636 -0.000000000035 -1257.18009510645 -0.000000000097 -1257.18009511 9 1.251287412620e+03 -7.440456290160e+03 2.681885968958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809604 -18.809595 -18.793525 -18.793513 -18.766623 -18.766605 -13.972674 -13.972669 -10.037404 -10.037392 -9.967386 -9.967385 -9.951737 -9.951694 -9.913675 -9.913672 -9.912404 -9.912266 -9.909244 -9.909232 -9.908668 -9.908667 -9.905994 -9.905982 -9.900720 -9.900714 -1.017921 -1.017914 -0.971916 -0.971902 -0.937540 -0.937522 -0.832466 -0.820698 -0.775332 -0.773296 -0.714934 -0.699602 -0.672876 -0.671922 -0.662524 -0.645366 -0.611154 -0.570395 -0.570117 -0.560837 -0.558332 -0.546878 -0.524277 -0.520883 -0.491907 -0.491301 -0.470309 -0.457038 -0.443338 -0.441464 -0.439440 -0.428741 -0.415739 -0.415472 -0.407477 -0.402232 -0.396124 -0.394864 -0.387913 -0.387877 -0.377490 -0.374566 -0.366237 -0.361251 -0.349621 -0.346757 -0.343323 -0.342571 -0.342039 -0.327048 -0.322391 -0.314745 -0.314077 -0.307980 -0.301043 -0.294767 -0.293261 -0.290179 -0.289982 -0.273254 -0.273219 -0.240744 -0.240475 -0.222804 -0.222502 -0.196286 -0.195983 -0.164748 -0.158906 -0.048132 -0.047806 -0.037730 -0.036771 -0.026969 -0.026838 0.030448 0.030718 0.039446 0.040913 0.077230 0.085734 0.088915 0.089458 0.096156 0.103103 0.115383 0.116585 0.130456 0.132951 0.136184 0.136290 0.136929 0.142844 0.148381 0.149429 0.156033 0.157794 0.166312 0.170695 0.171486 0.177973 0.183004 0.194714 0.200581 0.211950 0.214391 0.222610 0.222798 0.227129 0.233994 0.234749 0.249892 0.254204 0.258121 0.264435 0.271424 0.273070 0.273532 0.277948 0.288063 0.300473 0.303006 0.309533 0.316545 0.317258 0.326579 0.329550 0.331166 0.336325 0.339015 0.340349 0.341850 0.350765 0.364291 0.367420 0.375017 0.376688 0.378953 0.384612 0.389465 0.393315 0.398558 0.399735 0.405057 0.406381 0.414654 0.418729 0.425155 0.427319 0.442031 0.442465 0.451170 0.457333 0.459511 0.462612 0.488961 0.490999 0.500870 0.502234 0.506519 0.509978 0.516420 0.525023 0.529914 0.539416 0.551083 0.565976 0.569595 0.571504 0.584133 0.606239 0.607992 0.618256 0.618609 0.621930 0.622539 0.642250 0.656228 0.664677 0.684380 0.694392 0.695872 0.703777 0.708400 0.721539 0.721709 0.749259 0.754446 0.762168 0.769246 0.774870 0.792403 0.812726 0.814631 0.830720 0.835355 0.845866 0.852602 0.855644 0.867153 0.887290 0.890573 0.898683 0.914602 0.920164 0.922485 0.925971 0.943128 0.945726 0.954838 0.957455 0.982537 0.993273 0.999292 1.012688 1.025678 1.038436 1.072449 1.075456 1.081662 1.113057 1.119009 1.127333 1.130902 1.138093 1.173602 1.174925 1.197120 1.198751 1.207115 1.212089 1.217289 1.242996 1.289654 1.308715 1.313805 1.361208 1.416919 1.471235 1.473689 1.564960 1.620554 1.664744 1.669147 1.720963 1.721445 1.759779 1.760978 22.289249 22.296629 22.442001 22.456261 22.539300 22.542154 22.557418 22.578571 22.578819 22.639605 22.653956 22.660024 22.671383 22.671703 22.686344 22.693993 22.781668 22.782545 31.536886 31.544048 41.471721 41.472627 41.529327 41.529740 41.542262 41.543557 29.115802 29.115801 29.116648 29.116645 29.116935 29.116936 22.048104 22.048219 15.956732 15.956803 15.955624 15.955626 15.957113 15.957110 15.954075 15.954115 15.958852 15.957945 15.955916 15.955907 15.954853 15.954863 15.954837 15.954833 15.955921 15.955921 2.508251 2.508302 2.579940 2.579965 2.843371 2.843496 1.738627 1.780708 1.563168 1.581407 1.547474 1.646140 1.687095 1.721557 1.691140 1.739189 1.767777 1.554990 1.564894 1.810114 1.695150 1.484406 1.563098 1.673266 1.476428 1.523640 1.494011 1.483769 1.254408 1.278983 1.410660 1.531954 1.998015 2.124327 1.753633 1.398974 1.507955 1.533502 1.317947 1.310412 1.418893 1.583792 1.469367 1.450751 1.903914 1.553130 1.559745 1.600911 1.845391 2.092344 1.924246 1.468169 1.444447 1.778019 1.439160 1.695592 1.732270 1.491668 1.460228 2.400269 2.397058 2.130570 2.105250 1.458818 1.479481 1.656612 1.658728 1.644713 1.725890 2.220432 2.218557 1.561298 1.570989 1.596037 1.602384 1.499999 1.497165 1.564811 1.549754 1.509827 1.471734 1.500535 1.575811 1.427918 1.325426 1.597475 1.415547 1.187138 1.361142 1.656940 1.248709 1.686842 1.517839 1.628055 1.331882 1.479981 1.645991 2.302625 2.007873 1.987742 1.709407 1.596468 1.483288 1.958017 1.713770 1.598399 1.666614 1.407075 1.550438 1.298580 1.199437 1.161187 1.667673 1.247259 1.509143 1.496882 1.422933 1.578564 1.418497 1.341957 1.914772 1.853323 1.882520 1.503729 1.652895 1.944914 1.810074 1.912604 1.601401 1.403707 1.706107 1.582248 1.619174 1.679775 1.776875 2.461952 2.125728 1.864470 1.830416 1.737903 1.795175 1.626851 2.222396 1.681478 1.881281 1.722562 2.167673 1.882588 2.183856 1.833795 1.762507 2.434218 2.152740 2.375471 2.021409 2.022460 2.263923 2.820084 2.462959 2.227148 2.530429 2.283738 1.679786 1.918687 2.099007 2.027911 2.172685 2.089920 2.232207 2.305100 2.576768 2.594998 2.750361 2.918569 2.809767 2.474040 2.161865 1.938847 2.041887 2.286720 2.903067 2.927999 2.308829 2.539634 2.544031 2.523093 2.632270 2.522290 2.733836 2.565043 2.816167 2.889572 2.591324 2.593229 2.512659 2.659953 2.700302 2.777766 3.000885 2.854594 2.846636 2.779275 2.812800 2.903260 2.888947 2.966745 2.847445 2.991746 2.977316 2.927277 2.744240 2.866318 2.780315 2.792455 2.975201 2.809708 2.953892 2.671563 2.949544 2.935325 2.754934 2.692981 2.744150 2.716332 2.767856 2.825927 2.916443 2.800193 2.619287 2.812981 2.785003 3.032851 2.968404 2.958243 2.746488 2.762239 3.221088 2.921904 2.917248 2.904915 3.760923 3.855470 4.889672 4.712047 5.155011 5.165544 5.108279 5.105334 57.408929 57.408648 57.400323 57.400294 57.404516 57.405065 57.407906 57.406362 57.405821 57.389739 57.404770 57.395814 57.397511 57.397705 57.390061 57.389855 57.383993 57.384149 80.072970 80.072452 105.852653 105.852511 105.844593 105.844556 105.841623 105.841625 1.251287412620D+03 PT9010S 2017-04-20T06:24:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.393554 -0.394120 -0.384811 -0.385404 -0.202751 -0.205116 -0.261589 -0.263340 -0.406511 -0.405773 -0.296869 -0.291002 0.397535 0.387204 0.100604 0.101838 0.215762 0.222424 -0.411731 -0.411966 -0.442190 -0.443343 -0.257912 -0.259495 -0.218576 -0.219389 0.259598 0.159518 0.160718 0.260198 0.230012 0.228445 0.253313 0.253800 0.247607 0.249852 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 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-0.000010352 0.000006869 -0.000003904 0.000005013 0.000007848 -0.000001813 -0.000000753 -0.000003555 -0.000007288 0.000005434 -0.000005090 0.000001007 -0.000002627 0.000000322 0.000005547 -0.000005060 -0.000002011 0.000000697 0.000002354 -0.000003664 -0.000003649 0.000002357 -0.000007878 0.000002464 -0.000000154 -0.000001909 0.000001675 0.000001048 0.000003060 0.000002825 -0.000000013 0.000003173 0.000000011 0.000002031 -0.000010791 -0.000002959 -0.000000355 0.000009234 0.000001943 340.2023999999997 AuxInfo=1/0/N:23,24,25,26,19,20,21,22,9,10,13,14,17,18,11,12,15,16,7,8,3,4,1,5,2,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,24.1,26.1/rA:46OOOOO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8;s11;s12;s1s5s11;s2s6s12;s3s13;s4s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s9;s9;s10;s10;s11;s12;s7;s8;s19;s20;s21;s22;s23;s24;s25;s26;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000014432 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H20N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2023999999997 0 1 AuxInfo=1/0/N:23,24,25,26,19,20,21,22,9,10,13,14,17,18,11,12,15,16,7,8,3,4,1,5,2,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,24.1,26.1/rA:46OOOOO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8;s11;s12;s1s5s11;s2s6s12;s3s13;s4s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s9;s9;s10;s10;s11;s12;s7;s8;s19;s20;s21;s22;s23;s24;s25;s26;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5093.inp" -scrdir="/scratch/" chk=000014432-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 000014432 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 16 16 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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| 0.000119 0.000033 0.058120 0.015670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.609691e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2250.1028101102 300 704 300 95 95 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 0 340.2023999999997 AuxInfo=1/0/N:23,24,25,26,19,20,21,22,9,10,13,14,17,18,11,12,15,16,7,8,3,4,1,5,2,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,24.1,26.1/rA:46OOOOO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8;s11;s12;s1s5s11;s2s6s12;s3s13;s4s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s9;s9;s10;s10;s11;s12;s7;s8;s19;s20;s21;s22;s23;s24;s25;s26;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.942560 0.000000 3.170423 9.938518 0.000000 9.935303 3.172756 8.912256 0.000000 2.319649 9.601194 3.307063 9.235920 0.000000 9.600866 2.319681 9.238128 3.305029 8.387525 0.000000 3.674811 7.324931 3.206538 6.552856 2.763486 6.237236 0.000000 7.324287 3.674848 6.554564 3.206782 6.236140 2.763485 3.753201 0.000000 4.877595 6.133513 4.464734 5.186526 4.092606 4.937492 1.466512 2.467620 0.000000 6.133303 4.877557 5.190145 4.466552 4.935721 4.091860 2.467788 1.466408 1.540200 0.000000 2.424590 8.613368 2.838923 7.518759 2.477334 7.355892 1.466283 4.960013 2.496456 3.824034 0.000000 8.613746 2.424413 7.522023 2.839101 7.356663 2.477432 4.960808 1.466206 3.823821 2.497292 6.268715 0.000000 2.865881 9.180706 2.402077 7.653347 3.656924 8.119341 2.487757 5.562659 3.253107 4.496870 1.529955 6.803012 0.000000 9.179926 2.867027 7.655810 2.402034 8.119723 3.656429 5.562067 2.487448 4.493683 3.255293 6.801824 1.530064 7.015204 0.000000 1.392961 9.677189 2.783879 8.898441 1.250022 8.404649 2.436553 6.118304 3.738964 4.871009 1.533573 7.357768 2.563505 7.995013 0.000000 9.677118 1.392981 8.901248 2.783726 8.404947 1.250007 6.119150 2.436548 4.871699 3.738818 7.357283 1.533571 7.995383 2.563637 8.434860 0.000000 3.281408 9.787941 1.404396 8.339875 3.996443 9.000020 3.208160 6.308040 4.169532 5.112249 2.568446 7.376154 1.419923 7.405636 3.092044 8.710514 0.000000 9.785065 3.283938 8.340271 1.404456 8.998587 3.995272 6.306021 3.207967 5.107450 4.171750 7.373075 2.568667 7.403463 1.419924 8.708200 3.092288 7.867578 0.000000 3.800735 9.349053 3.689097 7.400366 4.899002 8.211179 3.457877 5.802920 3.716099 5.031325 2.557456 7.080385 1.411065 7.184147 3.738199 8.157215 2.428020 7.302917 0.000000 9.347642 3.802275 7.402313 3.689088 8.211492 4.899025 5.801061 3.456571 5.026392 3.717345 7.078450 2.557250 7.183451 1.411005 8.156411 3.738672 7.304500 2.428037 7.513104 0.000000 4.420734 10.484004 2.467625 8.743760 5.386316 9.851103 4.472658 7.144635 5.216538 6.072121 3.869786 8.124523 2.466151 7.911667 4.455862 9.484209 1.412122 8.202717 2.814500 7.727880 0.000000 10.479348 4.424029 8.742444 2.467710 9.848627 5.385248 7.141017 4.471993 6.065207 5.218600 8.119821 3.869947 7.907603 2.466171 9.480456 4.456365 8.200837 1.412100 7.724246 2.814641 8.305734 0.000000 4.825302 10.075089 4.224613 7.847913 6.095035 9.133371 4.660819 6.702819 4.863144 6.007446 3.867081 7.858067 2.466563 7.705977 4.933725 8.977732 2.821367 7.660966 1.414916 7.929616 2.447562 7.833840 0.000000 10.071461 4.827908 7.847553 4.224596 9.132163 6.094898 6.698995 4.659198 6.000174 4.864194 7.854088 3.866887 7.702946 2.466434 8.975028 4.934409 7.660141 2.821284 7.927240 1.414918 7.835119 2.447622 8.100770 0.000000 5.080470 10.615039 3.746186 8.508036 6.293312 9.908204 5.069531 7.318273 5.505422 6.465762 4.375128 8.343493 2.847004 8.049634 5.219835 9.603923 2.444007 8.099602 2.440553 8.026356 1.413623 8.121852 1.411728 8.049890 0.000000 10.609876 5.083724 8.506143 3.746176 9.905666 6.292641 7.313689 5.068128 6.457629 5.506839 8.338237 4.375006 8.045022 2.846839 9.599832 5.220449 8.097133 2.443860 8.022250 2.440543 8.121352 1.413614 8.048106 1.411704 8.092607 0.000000 5.116227 6.350513 4.527058 4.834439 4.782943 5.249264 2.110496 2.752990 1.105464 2.160939 2.714650 4.074869 2.952183 4.431242 4.179058 5.133340 3.909035 4.769920 3.051662 5.000942 4.724646 5.571983 4.042679 5.775938 4.776534 6.025848 0.000000 5.063717 6.164612 5.286910 5.322274 4.305162 4.588749 2.164972 2.637519 1.122913 2.182162 2.868978 4.077274 3.850325 4.991018 3.989217 4.809241 4.965828 5.519572 4.147630 5.736899 6.050377 6.609723 5.397817 6.797265 6.229443 7.177599 1.787517 0.000000 6.162328 5.066160 5.329048 5.290259 4.585321 4.303342 2.637401 2.165089 2.182002 1.122863 4.075752 2.873835 4.993916 3.858502 4.806776 3.990478 5.526271 4.972276 5.740337 4.157822 6.619006 6.057783 6.803933 5.407867 7.186873 6.238264 3.082672 2.613457 0.000000 6.352172 5.113834 4.839475 4.532599 5.246631 4.781330 2.753099 2.110418 2.160832 1.105479 4.077816 2.712741 4.439479 2.953939 5.133658 4.177147 4.779029 3.914069 5.013047 3.050300 5.584688 4.730268 5.791441 4.043047 6.041580 4.780011 2.430028 3.082739 1.787520 0.000000 2.696771 8.684111 3.897926 7.479472 3.044949 7.178886 2.149355 5.038964 2.653234 4.148537 1.122168 6.451345 2.136629 7.093825 2.111008 7.358668 3.436735 7.543005 2.597703 7.570495 4.597315 8.369471 4.008578 8.397467 4.821453 8.763358 2.799976 2.597608 4.464520 4.613282 0.000000 8.686868 2.695005 7.485063 3.897901 7.182189 3.045744 5.041667 2.149535 4.150340 2.654175 6.453532 1.122108 7.097135 2.136756 7.361571 2.110816 7.548233 3.436864 7.574308 2.597780 8.376151 4.597499 8.403109 4.008674 8.770345 4.821506 4.611155 4.470104 2.605053 2.794376 6.756672 0.000000 3.799286 7.416079 3.465677 7.075068 2.244837 6.351699 1.027321 4.045242 2.124181 2.698944 2.088401 5.126480 3.302632 5.883953 2.418725 6.243602 3.836529 6.796975 4.399459 6.045992 5.172317 7.703096 5.609947 7.047259 5.925632 7.810694 3.008583 2.604432 2.417760 3.064715 2.745059 4.998532 0.000000 7.416341 3.798868 7.077272 3.461957 6.352317 2.244371 4.046935 1.027284 2.701300 2.124361 5.126263 2.088439 5.883953 3.301090 6.243906 2.418281 6.798500 3.833451 6.046103 4.398022 7.705405 5.168765 7.048630 5.607551 7.813094 5.922281 3.068293 2.420603 2.602988 3.008932 4.995924 2.747123 4.293387 0.000000 4.087617 9.109607 4.562705 7.118326 5.128429 7.759540 3.620319 5.587936 3.589536 5.012022 2.743975 6.948305 2.163581 7.188936 3.992679 7.858473 3.420727 7.228770 1.097393 7.715075 3.911881 7.772004 2.178892 8.232328 3.435151 8.252749 2.923848 3.732838 5.746415 5.204468 2.326885 7.530976 4.555407 5.654992 0.000000 9.109499 4.088325 7.121589 4.562619 7.761084 5.128902 5.586890 3.618807 5.008241 3.590027 6.947520 2.743616 7.189501 2.163508 7.858908 3.993111 7.231620 3.420701 7.716271 1.097347 7.776812 3.911977 8.235753 2.178908 8.257880 3.435125 5.193393 5.745664 3.743810 2.918160 7.528351 2.326935 5.655914 4.554964 7.969840 0.000000 5.076597 11.094769 2.726214 9.450623 5.934429 10.628670 5.238273 7.884950 6.062648 6.760946 4.748183 8.750423 3.459147 8.441887 5.138526 10.171580 2.181618 8.782308 3.912720 8.086097 1.098243 8.777166 3.442887 8.076259 2.181869 8.426055 5.632184 6.963221 7.236668 6.155573 5.570035 8.916950 5.824583 8.521684 5.010087 8.075964 0.000000 11.089116 5.080003 9.448371 2.726237 10.625360 5.932941 7.880906 5.237744 6.753716 6.064763 8.744958 4.748315 8.436846 3.459119 10.166955 5.138873 8.779398 2.181546 8.081302 3.912846 8.775992 1.098230 8.073689 3.443000 8.425285 2.181994 6.143388 7.225883 6.969732 5.638994 8.909470 5.570140 8.518780 5.820530 8.069988 5.010168 9.274431 0.000000 5.690238 10.390961 5.319048 7.922652 7.042751 9.411721 5.514493 7.153358 5.507164 6.648838 4.737567 8.297979 3.453952 8.088589 5.858037 9.310020 3.916029 7.856992 2.181600 8.418659 3.441921 7.962055 1.094684 8.522851 2.180455 8.294036 4.584003 5.924843 7.526884 6.478144 4.685534 8.953343 6.497400 7.433762 2.510529 8.840275 4.350425 8.054911 0.000000 10.387026 5.692926 7.921850 5.319035 9.410587 7.042977 7.149018 5.512673 6.641113 5.507801 8.293717 4.737407 8.085200 3.453890 9.307164 5.858930 7.855697 3.915944 8.415906 2.181678 7.962822 3.441902 8.522338 1.094681 8.295252 2.180347 6.461432 7.520422 5.935501 4.582738 8.947616 4.685767 7.432476 6.495290 8.836594 2.510707 8.057014 4.350456 9.011219 0.000000 6.074895 11.309047 4.636377 9.056540 7.348307 10.719175 6.124678 8.158726 6.497244 7.376125 5.470358 9.104010 3.942482 8.664651 6.285944 10.364867 3.434529 8.605483 3.437961 8.580043 2.174213 8.460344 2.180965 8.435547 1.095501 8.369920 5.706301 7.236109 8.137297 6.873557 5.896675 9.560869 6.980097 8.690858 4.346460 8.876540 2.504741 8.672574 2.519090 8.623981 0.000000 11.302578 6.078488 9.053263 4.636370 10.715823 7.347633 8.153193 6.123137 7.367009 6.498502 9.097678 5.470233 8.658702 3.942322 10.359730 6.286656 8.601524 3.434369 8.574478 3.437958 8.458182 2.174128 8.432088 2.180952 8.368171 1.095507 6.856465 8.126643 7.244968 5.710005 9.552939 5.896746 8.687880 6.976456 8.870089 4.346457 8.671684 2.504827 8.621097 2.518942 8.508087 0.000000 0.995119 11.623535 3.659556 10.791168 2.394746 10.281623 4.387875 8.063140 5.661146 6.829262 3.289564 9.314977 3.808921 9.936853 1.958299 10.369084 4.036976 10.618231 4.783644 10.053314 5.141278 11.335648 5.753834 10.806613 5.903934 11.419961 6.003139 5.814914 6.725308 7.058553 3.571837 9.299829 4.315502 8.139682 5.073325 9.733010 5.660617 11.983342 6.622873 11.071927 6.855875 12.120275 0.000000 11.623523 0.995108 10.794269 3.661315 10.281928 2.394919 8.064003 4.388047 6.830051 5.660920 9.314569 3.289482 9.937387 3.809729 10.369127 1.958390 10.620836 4.038921 10.054303 4.785058 11.339876 5.144114 10.809669 5.756301 11.424562 5.906927 7.058243 6.728195 5.816107 6.000855 9.296968 3.570512 8.139379 4.315165 9.732684 5.074163 11.988583 5.663587 11.075190 6.625583 12.126111 6.859304 12.298109 0.000000 3.956992 10.490406 0.988513 9.481320 4.098706 9.960057 4.094452 7.244077 5.304437 5.877530 3.823702 8.097358 3.248271 8.101893 3.698657 9.532251 1.989721 8.795013 4.413432 7.691998 2.534695 9.076011 4.700344 8.004822 3.937643 8.697258 5.323016 6.189689 5.999376 5.386137 4.878617 8.007867 4.298194 7.846018 5.370811 7.381416 2.368492 9.789748 5.781763 7.949660 4.656285 9.155273 4.316625 11.382001 0.000000 10.484017 3.960921 9.478490 0.988501 9.955313 4.096625 7.239957 4.093673 5.871378 5.305129 8.091174 3.823748 8.096171 3.248312 9.526584 3.698983 8.791487 1.989912 7.686430 4.413613 9.074098 2.535084 8.001493 4.700611 8.695693 3.937985 5.378574 5.988946 6.191842 5.328593 7.999261 4.878658 7.841688 4.293053 7.374437 5.370880 9.788939 2.368880 7.946682 5.782019 9.155183 4.656657 11.375806 4.320234 10.032945 0.000000 C18H20N2O6 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 0 340.2023999999997 AuxInfo=1/0/N:23,24,25,26,19,20,21,22,9,10,13,14,17,18,11,12,15,16,7,8,3,4,1,5,2,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,24.1,26.1/rA:46OOOOO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8;s11;s12;s1s5s11;s2s6s12;s3s13;s4s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s9;s9;s10;s10;s11;s12;s7;s8;s19;s20;s21;s22;s23;s24;s25;s26;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3028702 0.0926396 0.0808706 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= 19306 NPrTT= 99396 LenC2= 15475 LenP2D= 47371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.00D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 287 288 288 288 288 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1256.66317751453 -1256.60273194032 0.060445574220 -1256.98491768808 -0.382185747764 -1256.84174375960 0.143173928475 -1257.14009279252 -0.298349032912 -1257.17872434790 -0.038631555383 -1257.17955665091 -0.000832303008 -1257.17984752132 -0.000290870412 -1257.17985572338 -0.000008202062 -1257.18009845592 -0.000242732541 -1257.18010027499 -0.000001819068 -1257.18009978135 0.000000493636 -1257.18010148111 -0.000001699761 -1257.18010153698 -0.000000055869 -1257.18010154004 -0.000000003055 -1257.18010154029 -0.000000000254 -1257.18010154031 -0.000000000019 -1257.18010154 17 1.251287565767e+03 -7.440456651292e+03 2.681886173874e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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= 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= 939523332 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= 680000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 4.51D+02 8.16D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 1.43D+02 2.18D+00. 138 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 5.72D-01 6.93D-02. 138 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 2.43D-04 9.04D-04. 99 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 5.25D-08 1.50D-05. 9 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 8.00D-12 1.85D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 3.28D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 663 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.101 -0.060 249.648 15.383 0.031 217.641 270.956 -0.168 466.810 35.793 0.086 480.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6508.400S 2017-04-20T06:52:17.000+02:00 -18.80960 -18.80959 -18.79352 -18.79351 -18.76662 -18.76660 -13.97268 -13.97267 -10.03740 -10.03739 -9.96738 -9.96738 -9.95173 -9.95170 -9.91367 -9.91367 -9.91241 -9.91227 -9.90924 -9.90922 -9.90867 -9.90866 -9.90599 -9.90598 -9.90071 -9.90071 -1.01792 -1.01791 -0.97192 -0.97190 -0.93754 -0.93752 -0.83247 -0.82070 -0.77533 -0.77329 -0.71493 -0.69960 -0.67288 -0.67192 -0.66252 -0.64537 -0.61115 -0.57039 -0.57012 -0.56084 -0.55833 -0.54688 -0.52428 -0.52088 -0.49190 -0.49130 -0.47031 -0.45704 -0.44334 -0.44146 -0.43944 -0.42874 -0.41574 -0.41547 -0.40748 -0.40223 -0.39612 -0.39486 -0.38791 -0.38788 -0.37749 -0.37456 -0.36623 -0.36125 -0.34962 -0.34675 -0.34332 -0.34257 -0.34204 -0.32705 -0.32239 -0.31474 -0.31408 -0.30798 -0.30104 -0.29477 -0.29326 -0.29017 -0.28998 -0.27325 -0.27322 -0.24074 -0.24047 -0.22281 -0.22250 -0.19629 -0.19598 -0.16475 -0.15891 -0.04813 -0.04780 -0.03773 -0.03677 -0.02697 -0.02684 0.03045 0.03072 0.03945 0.04092 0.07723 0.08574 0.08893 0.08947 0.09616 0.10310 0.11538 0.11659 0.13046 0.13295 0.13619 0.13630 0.13693 0.14284 0.14838 0.14943 0.15604 0.15780 0.16631 0.17070 0.17149 0.17797 0.18301 0.19472 0.20058 0.21194 0.21440 0.22261 0.22280 0.22713 0.23401 0.23476 0.24991 0.25421 0.25813 0.26444 0.27143 0.27310 0.27356 0.27796 0.28807 0.30049 0.30302 0.30954 0.31653 0.31726 0.32660 0.32956 0.33118 0.33635 0.33902 0.34035 0.34184 0.35077 0.36428 0.36741 0.37502 0.37667 0.37895 0.38460 0.38946 0.39337 0.39859 0.39974 0.40509 0.40645 0.41468 0.41875 0.42517 0.42733 0.44208 0.44251 0.45117 0.45734 0.45950 0.46262 0.48898 0.49102 0.50088 0.50225 0.50653 0.50998 0.51642 0.52502 0.52991 0.53941 0.55109 0.56598 0.56960 0.57151 0.58414 0.60624 0.60799 0.61825 0.61860 0.62193 0.62254 0.64224 0.65617 0.66464 0.68439 0.69439 0.69587 0.70378 0.70840 0.72155 0.72172 0.74925 0.75445 0.76217 0.76925 0.77488 0.79241 0.81273 0.81463 0.83072 0.83537 0.84587 0.85261 0.85565 0.86715 0.88729 0.89058 0.89868 0.91462 0.92017 0.92249 0.92598 0.94313 0.94573 0.95485 0.95746 0.98254 0.99327 0.99928 1.01269 1.02570 1.03843 1.07244 1.07546 1.08166 1.11306 1.11902 1.12735 1.13092 1.13809 1.17362 1.17494 1.19712 1.19874 1.20712 1.21210 1.21728 1.24300 1.28965 1.30871 1.31380 1.36120 1.41692 1.47121 1.47367 1.56496 1.62055 1.66476 1.66917 1.72098 1.72146 1.75978 1.76098 22.28925 22.29663 22.44201 22.45627 22.53930 22.54216 22.55741 22.57858 22.57882 22.63960 22.65396 22.66003 22.67139 22.67171 22.68635 22.69400 22.78167 22.78255 31.53688 31.54404 41.47172 41.47263 41.52933 41.52974 41.54226 41.54356 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 O O N N 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 -0.400357 -0.400352 -0.441652 -0.441832 -0.239635 -0.239610 -0.360998 -0.361217 -0.372971 -0.373798 -0.259591 -0.259918 0.446571 0.446943 0.140445 0.140548 0.189822 0.189777 -0.405860 -0.406024 -0.393687 -0.393670 -0.258427 -0.258514 -0.211717 -0.211658 0.239745 0.172293 0.172629 0.239681 0.225750 0.225904 0.292949 0.293072 0.232896 0.232957 0.214514 0.214546 0.226722 0.226731 0.226045 0.226029 0.379576 0.379592 0.357857 0.357895 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 O O O O O O N N C C C C C C C C C C C C C C C C C C -0.020781 -0.020760 -0.083796 -0.083937 -0.239635 -0.239610 -0.068049 -0.068145 0.039067 0.038512 -0.033841 -0.034014 0.446571 0.446943 0.140445 0.140548 0.189822 0.189777 -0.172964 -0.173067 -0.179174 -0.179124 -0.031705 -0.031783 0.014328 0.014370 0.00000 -1.87763282e-03 1.38015059e+00 1.61399319e-03 1.98101219e+02 -5.99052143e-02 2.49648241e+02 1.53832622e+01 3.09410480e-02 2.17640903e+02 -1.3426 -0.0007 -0.0007 -0.0005 3.4457 6.9146 10.9782 12.7394 30.0301 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 10.8555 12.7256 30.0068 34.6363 45.0077 69.6694 76.7563 77.3012 82.0970 103.5058 117.5964 119.7894 142.4289 145.3160 150.6344 182.9081 190.1890 228.6113 242.5959 275.7665 298.0928 307.8384 313.4430 329.0427 339.7391 369.7489 377.9199 390.9402 402.7787 442.4379 462.2377 492.1339 499.5939 510.4081 522.1395 535.4282 535.9522 559.8515 572.0746 592.6256 595.9236 606.3538 615.0972 625.3603 625.9798 679.6818 686.0802 742.4602 744.4232 750.6918 751.8734 762.4533 762.9429 826.4188 842.6897 842.8770 859.9878 862.3869 902.4075 910.7562 933.1007 933.9300 969.6659 969.7357 1006.0073 1034.1897 1039.0658 1044.0419 1072.1781 1072.2846 1082.2785 1084.5515 1114.3046 1128.9577 1148.5385 1149.2319 1161.4353 1171.0752 1171.0849 1171.7940 1188.3829 1215.4473 1220.1798 1238.7572 1246.5222 1247.0411 1254.6648 1271.6869 1276.0954 1277.0572 1305.9878 1321.0923 1325.3833 1327.8129 1347.0159 1394.2324 1396.8830 1397.8343 1436.0827 1436.4615 1462.4248 1463.4650 1485.6123 1494.6134 1495.0250 1496.2021 1605.2915 1605.3632 1614.6072 1614.6429 1655.3518 1655.7735 2822.0387 2827.5469 2832.5943 2833.5497 3022.2471 3037.6637 3111.0295 3111.1695 3118.1886 3118.5516 3141.8208 3141.8301 3165.7911 3165.8288 3467.8568 3468.5508 3520.0958 3520.2538 3587.5637 3587.6765 6.1175 6.0717 5.1205 6.1993 5.5873 6.4435 6.0283 6.7916 8.0486 4.4296 6.2432 2.0751 4.6009 4.9857 5.4441 4.7264 5.7809 5.9035 4.5570 4.0763 1.7737 1.1590 1.8106 6.9668 6.1314 3.6118 3.7629 3.8598 4.4971 3.5073 3.4926 2.8887 2.3999 2.3850 3.8809 6.5875 6.6222 2.3048 1.7475 1.9997 3.7135 1.8581 4.6582 1.9997 2.0676 4.5722 4.6748 3.1399 3.3632 1.3918 1.3444 4.9368 5.0699 1.1763 1.4479 1.4464 6.0624 5.8886 3.9957 3.4442 1.4552 1.5288 1.3221 1.3209 3.0630 2.6346 2.1523 2.5151 2.3075 2.3060 2.0306 2.4073 2.8912 2.1585 1.2771 1.3019 2.6943 1.0980 1.1158 2.4121 1.4548 2.3647 1.6705 1.3164 2.4835 2.5220 1.5946 1.3814 1.2281 1.5340 1.6540 1.6587 1.3700 1.5818 1.5659 1.8752 7.1336 3.6086 2.0971 2.1235 1.4234 1.4118 1.0741 1.9442 2.6330 1.2846 6.5787 6.5878 6.7624 6.7604 8.8660 8.8672 1.0726 1.0723 1.0782 1.0781 1.0832 1.0903 1.0882 1.0882 1.0894 1.0893 1.0917 1.0917 1.1001 1.1001 1.0750 1.0750 1.0640 1.0640 1.0662 1.0662 0.0004 0.0006 0.0027 0.0044 0.0067 0.0184 0.0209 0.0239 0.0320 0.0280 0.0509 0.0175 0.0550 0.0620 0.0728 0.0932 0.1232 0.1818 0.1580 0.1826 0.0929 0.0647 0.1048 0.4444 0.4170 0.2909 0.3166 0.3476 0.4298 0.4045 0.4397 0.4122 0.3529 0.3661 0.6234 1.1127 1.1207 0.4256 0.3370 0.4138 0.7770 0.4025 1.0384 0.4608 0.4773 1.2445 1.2965 1.0198 1.0981 0.4621 0.4478 1.6909 1.7387 0.4733 0.6058 0.6054 2.6417 2.5803 1.9171 1.6832 0.7465 0.7857 0.7324 0.7319 1.8264 1.6602 1.3691 1.6153 1.5629 1.5621 1.4013 1.6683 2.1151 1.6209 0.9926 1.0130 2.1413 0.8872 0.9016 1.9514 1.2105 2.0583 1.4653 1.1902 2.2736 2.3108 1.4789 1.3162 1.1783 1.4740 1.6621 1.7056 1.4179 1.6431 1.6740 2.1477 8.2012 4.1543 2.5482 2.5816 1.7935 1.7815 1.3967 2.5589 3.4674 1.6943 9.9884 10.0031 10.3869 10.3843 14.3139 14.3232 5.0329 5.0512 5.0972 5.1002 5.8295 5.9276 6.2055 6.2060 6.2407 6.2420 6.3489 6.3492 6.4959 6.4961 7.6169 7.6200 7.7679 7.7686 8.0851 8.0856 0.0049 0.1670 0.2667 0.7571 0.0147 0.5524 0.4028 1.1178 0.7803 3.4643 0.1137 1.3457 0.8703 0.0543 7.3861 2.4964 2.0941 0.5933 21.8546 0.3131 94.7455 8.6455 116.2157 1.0828 1.2103 0.5714 54.1569 0.0152 29.5074 31.6614 0.0397 27.6454 10.8543 13.0008 4.5596 9.8065 1.6986 54.5436 3.1841 6.5929 9.9074 83.1527 26.1165 178.2829 124.0127 25.8685 19.3594 4.3169 2.3219 176.4630 5.2217 0.3854 14.5032 0.1805 0.0255 0.4484 13.9999 42.4328 13.7481 3.6288 0.5270 2.6989 0.3764 0.0289 257.3813 4.8260 13.0969 3.5160 207.8501 17.1294 262.6195 7.5920 3.8461 115.1327 61.5883 25.0992 13.5627 5.2943 7.0428 48.8429 1.6025 35.3729 11.8386 15.0098 3.5336 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