Gaussian 09 GINC-KIMIK2068 CBGUSER 000021855 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.2273999999999 0 1 AuxInfo=1/0/N:11,18,19,16,15,20,22,14,12,17,9,21,10,5,6,8,4,7,13,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:46NN2C3C3CCC3C3CCCC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5s7;s4;s1s9;s6;s7;s2s6;s8;s12;s14s15;s13;s1;s1;s17;s2;s20s21;s5;s5;s6;s9;s9;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19354.inp" -scrdir="/scratch/" chk=000021855.chk nprocshared=4 mem=3GB #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 000021855 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R48 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 18 18 19 19 19 20 20 21 21 22 10 18 19 13 21 4 6 7 5 9 8 23 24 11 13 25 8 12 14 10 26 27 28 29 30 31 32 15 33 17 16 34 16 35 36 20 37 38 39 40 41 42 43 22 44 22 45 46 1.4586 1.4638 1.4637 1.3387 1.3519 1.3486 1.4854 1.4649 1.5163 1.4894 1.495 1.0933 1.094 1.5369 1.5225 1.0972 1.4011 1.3864 1.3844 1.5263 1.0949 1.0955 1.0979 1.0972 1.0968 1.093 1.097 1.3978 1.0814 1.3713 1.3958 1.0843 1.4041 1.0868 1.0867 1.3905 1.0838 1.0971 1.0962 1.0943 1.0958 1.0961 1.0957 1.3905 1.0858 1.3855 1.085 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 10 10 18 13 4 4 6 3 3 5 4 4 4 8 8 23 3 3 3 11 11 13 3 3 8 5 5 7 4 4 4 10 10 26 1 1 1 9 9 28 6 6 6 30 30 31 7 7 15 2 2 6 8 8 16 12 12 16 14 14 15 13 13 20 1 1 1 38 38 39 1 1 1 41 41 42 17 17 22 2 2 22 20 20 21 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 18 19 19 21 6 7 7 5 9 9 8 23 24 23 24 24 11 13 25 13 25 25 8 12 12 7 14 14 10 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 15 33 33 6 17 17 16 34 34 16 35 35 15 36 36 20 37 37 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 22 45 45 21 46 46 110.5979 110.6069 110.3076 115.2298 130.3599 107.537 122.1031 112.4769 128.6402 118.8828 101.223 112.1517 111.1676 109.8912 111.119 110.9275 111.7004 112.2598 109.81 111.3133 105.6938 105.6682 108.9843 130.4854 120.5303 109.7788 128.6317 121.5894 111.3004 111.5638 105.6289 109.6882 111.8797 106.6437 110.3006 109.5471 109.9296 108.8241 111.0091 107.1619 110.2781 114.5619 110.5901 107.2147 106.7082 107.1216 118.3955 123.2502 118.3524 115.4927 126.2764 118.2309 118.0742 121.2543 120.6715 120.7692 119.7086 119.522 120.6413 119.7674 119.5913 116.8089 123.0105 120.1778 110.2882 112.5872 111.9553 107.4966 104.6627 109.4623 110.5693 112.191 110.6073 108.3721 106.5174 108.382 119.7354 120.1379 120.1266 124.0376 115.1607 120.8016 117.9119 121.0039 121.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 D117 D118 18 18 18 19 19 19 10 10 10 19 19 19 10 10 10 18 18 18 21 21 13 13 6 6 7 7 4 4 4 7 7 7 4 4 6 6 3 3 3 9 9 9 3 3 3 5 5 5 4 4 23 23 24 24 3 3 3 13 13 13 25 25 25 3 3 11 11 25 25 3 3 12 12 3 3 8 8 5 5 7 7 4 4 4 26 26 26 27 27 27 7 7 33 33 2 2 6 6 8 8 34 34 12 12 35 35 13 13 37 37 17 17 44 44 2 2 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 10 10 10 10 10 10 18 18 18 18 18 18 19 19 19 19 19 19 13 13 21 21 4 4 4 4 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 8 8 8 8 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 20 20 20 20 22 22 22 22 22 22 22 22 9 28 29 9 28 29 38 39 40 38 39 40 41 42 43 41 42 43 6 17 22 45 5 9 5 9 11 13 25 11 13 25 8 12 8 12 8 23 24 8 23 24 10 26 27 10 26 27 7 14 7 14 7 14 30 31 32 30 31 32 30 31 32 2 17 2 17 2 17 5 14 5 14 15 33 15 33 16 34 16 34 1 28 29 1 28 29 1 28 29 16 35 16 35 20 37 20 37 15 36 15 36 14 36 14 36 22 44 22 44 21 46 21 46 20 46 20 46 -58.8024 -178.5653 63.9316 178.6892 58.9263 -58.5768 -170.4881 -50.4253 73.4081 -47.8051 72.2577 -163.9088 -58.7575 62.3505 -176.5021 178.5647 -60.3273 60.8201 -179.9923 0.0017 -0.0169 -179.9766 -179.9745 -0.0289 -0.0153 179.9303 115.6147 -118.5414 -1.3083 -64.3394 61.5045 178.7376 0.0026 -179.963 179.9659 0.0004 0.0209 -117.0628 118.1033 -179.9306 62.9858 -61.8481 121.8452 -1.0362 -116.5263 -58.2123 178.9063 63.4163 -0.0185 179.9439 118.7058 -61.3319 -118.1361 61.8262 -54.0696 66.9786 -171.8584 179.5676 -59.3841 61.7789 65.3163 -173.6354 -52.4724 -121.9394 58.0661 4.1149 -175.8797 118.3821 -61.6124 0.011 -179.9545 179.9806 0.0151 179.9453 -0.5752 -0.0169 179.4627 -179.9655 0.0318 -0.007 179.9902 179.6293 -60.1717 57.5299 -56.4192 63.7798 -178.5186 61.7132 -178.0878 -60.3862 0.0114 179.8771 -179.494 0.3717 0.0087 -179.3731 -179.9975 0.6207 0.0014 -179.9718 -179.9958 0.0309 -0.0038 179.9695 -179.8697 0.1036 -0.0045 -179.879 179.3958 -0.4787 -0.0089 -179.9821 179.8655 -0.1076 0.0207 179.9938 179.9782 -0.0486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 276 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= 16290 NPrTT= 82344 LenC2= 14423 LenP2D= 45414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.78D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00142 0.00230 0.00261 0.00361 0.00585 0.00725 0.00875 0.00960 0.01232 0.01524 0.01548 0.01948 0.01961 0.02039 0.02078 0.02093 0.02104 0.02186 0.02209 0.02213 0.02230 0.02237 0.02295 0.02314 0.02357 0.02389 0.02476 0.02999 0.03939 0.04176 0.04515 0.04785 0.05002 0.05256 0.05427 0.05543 0.05567 0.05791 0.06523 0.07024 0.07061 0.07419 0.07512 0.08338 0.08702 0.09356 0.09466 0.11737 0.11886 0.12736 0.14286 0.15342 0.15637 0.15862 0.15926 0.15976 0.15990 0.16000 0.16001 0.16002 0.16016 0.16025 0.16027 0.16092 0.16149 0.16195 0.16688 0.17417 0.17995 0.18877 0.20662 0.21462 0.21866 0.21979 0.22208 0.22507 0.23154 0.23372 0.23997 0.24699 0.25136 0.25829 0.27188 0.27649 0.28757 0.30005 0.30810 0.31806 0.32478 0.32750 0.33510 0.33638 0.33942 0.33998 0.34014 0.34059 0.34102 0.34115 0.34144 0.34197 0.34226 0.34306 0.34381 0.34447 0.34511 0.34851 0.35174 0.35198 0.35288 0.35394 0.35441 0.35462 0.35502 0.35696 0.36055 0.36186 0.37105 0.38638 0.40078 0.42821 0.44414 0.44703 0.45058 0.45465 0.46158 0.47200 0.47747 0.48952 0.49811 0.54173 0.56299 RFO step: Lambda=-4.08928082D-09. 1 2 0.00066787 0.00000023 0.00000015 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A84 A85 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 D114 D115 D116 D117 D118 2.79930 2.79151 2.79298 2.58536 2.58146 2.61199 2.88444 2.80678 2.88792 2.85158 2.86788 2.09668 2.09681 2.92799 2.90584 2.09378 2.69909 2.67483 2.65333 2.93794 2.08896 2.09605 2.09260 2.12159 2.08773 2.07995 2.08631 2.67469 2.06883 2.68474 2.68166 2.07244 2.67701 2.07154 2.07120 2.66379 2.07092 2.08721 2.11836 2.08402 2.08775 2.11715 2.08790 2.67456 2.07022 2.66729 2.07226 2.06846 1.97870 1.95089 1.94775 2.06527 2.20877 1.90371 2.17023 1.92213 2.24295 2.11807 1.80728 1.95290 1.94300 1.95145 1.95991 1.85209 1.94994 1.94087 1.86974 1.97246 1.87515 1.84848 1.89523 2.29203 2.09592 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0.00032 0.00031 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 0.00026 0.00026 0.00028 0.00016 0.00016 0.00018 0.00020 0.00020 0.00021 0.00050 0.00052 0.00058 0.00059 0.00053 0.00055 0.00000 -0.00001 0.00004 0.00004 0.00003 -0.00007 -0.00003 -0.00012 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 -0.00002 0.00010 0.00008 0.00002 0.00005 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00004 0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00004 0.00001 -0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 0.00006 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00011 0.00007 0.00011 0.00016 0.00016 0.00016 0.00022 0.00022 0.00034 0.00031 0.00037 0.00027 0.00024 0.00030 -0.00010 -0.00003 -0.00017 -0.00011 -0.00019 -0.00012 0.00016 0.00016 0.00016 0.00025 0.00025 0.00026 0.00027 0.00027 0.00028 0.00027 0.00020 0.00024 0.00018 0.00020 0.00014 0.00006 0.00000 0.00010 0.00004 0.00000 -0.00009 -0.00005 -0.00014 -0.00006 -0.00006 0.00001 0.00001 0.00022 0.00022 0.00025 0.00024 0.00023 0.00026 0.00025 0.00024 0.00027 0.00001 -0.00001 0.00010 0.00008 -0.00012 -0.00010 -0.00006 -0.00004 -0.00005 0.00000 -0.00005 0.00001 0.00004 -0.00001 0.00006 0.00001 0.00011 0.00004 0.00009 0.00002 -0.00005 -0.00006 0.00002 0.00001 0.00000 0.00001 -0.00005 -0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00007 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00006 -0.00002 0.00008 0.00002 0.00005 -0.00006 -0.00001 -0.00005 0.00008 -0.00002 0.00002 -0.00001 0.00007 0.00000 0.00003 -0.00006 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00006 -0.00002 -0.00001 0.00002 -0.00005 -0.00004 0.00006 0.00002 0.00008 -0.00001 -0.00004 -0.00004 -0.00004 0.00004 0.00000 -0.00003 0.00003 -0.00004 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00004 -0.00003 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00020 0.00024 0.00023 0.00026 0.00030 0.00029 -0.00019 -0.00018 -0.00019 -0.00024 -0.00023 -0.00024 0.00009 0.00006 0.00007 0.00013 0.00011 0.00012 -0.00001 0.00004 0.00002 0.00002 -0.00023 -0.00026 -0.00014 -0.00018 0.00039 0.00037 0.00039 0.00030 0.00027 0.00029 0.00005 -0.00004 0.00013 0.00004 0.00017 0.00023 0.00023 0.00020 0.00026 0.00026 0.00058 0.00060 0.00065 0.00054 0.00056 0.00061 -0.00013 -0.00006 -0.00022 -0.00014 -0.00023 -0.00016 0.00042 0.00042 0.00044 0.00042 0.00041 0.00043 0.00047 0.00047 0.00049 0.00077 0.00072 0.00082 0.00077 0.00073 0.00069 0.00006 -0.00001 0.00014 0.00007 0.00002 -0.00016 -0.00008 -0.00026 -0.00008 -0.00007 0.00000 0.00001 0.00024 0.00023 0.00027 0.00022 0.00021 0.00025 0.00021 0.00021 0.00024 0.00002 -0.00002 0.00020 0.00016 -0.00010 -0.00005 -0.00005 0.00000 -0.00006 0.00001 -0.00007 0.00000 0.00005 -0.00002 0.00010 0.00002 0.00010 0.00006 0.00004 0.00001 -0.00004 -0.00006 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 2.79932 2.79150 2.79299 2.58539 2.58145 2.61200 2.88444 2.80685 2.88793 2.85160 2.86789 2.09669 2.09679 2.92800 2.90584 2.09378 2.69910 2.67484 2.65334 2.93791 2.08896 2.09607 2.09259 2.12159 2.08774 2.07995 2.08632 2.67470 2.06882 2.68472 2.68165 2.07244 2.67701 2.07155 2.07120 2.66384 2.07091 2.08722 2.11836 2.08402 2.08775 2.11716 2.08791 2.67455 2.07022 2.66732 2.07226 2.06846 1.97870 1.95087 1.94773 2.06527 2.20871 1.90369 2.17031 1.92215 2.24300 2.11801 1.80727 1.95285 1.94308 1.95143 1.95993 1.85207 1.95001 1.94087 1.86977 1.97240 1.87511 1.84848 1.89522 2.29203 2.09593 1.89642 2.27353 2.11322 1.96937 1.94497 1.90613 1.87220 1.90435 1.86341 1.96806 1.87836 1.94668 1.89138 1.90988 1.86557 1.91432 1.94672 1.92915 1.89630 1.90229 1.87400 2.07122 2.10971 2.10219 2.06823 2.12214 2.09281 2.07351 2.11100 2.09868 2.11259 2.08543 2.08516 2.09989 2.09290 2.09039 2.08740 2.08558 2.11020 1.90844 1.97298 1.92802 1.88566 1.87875 1.88721 1.91529 1.98035 1.91333 1.88453 1.88493 1.88278 2.07476 2.10357 2.10485 2.15575 2.01944 2.10799 2.06104 2.11999 2.10216 -1.14844 3.04976 1.00877 2.91490 0.82992 -1.21107 3.12595 -1.05588 1.06140 -0.93575 1.16560 -3.00031 -0.98401 1.12569 -3.05145 3.06273 -1.11075 0.99530 -3.13461 0.00303 -0.00022 3.14095 -3.10774 0.02589 0.00175 3.13539 1.95946 -2.10197 -0.08972 -1.14538 1.07637 3.08862 -0.00497 3.13364 3.10539 -0.03918 0.00186 -2.10256 2.11140 -3.13244 1.04632 -1.02291 1.99883 -0.10879 -2.16325 -1.15151 3.02405 0.96960 -0.00490 -3.14090 2.10049 -1.03551 -2.10300 1.04419 -1.02349 1.07820 -3.12143 3.05507 -1.12643 0.95712 1.02248 3.12417 -1.07546 -1.89006 1.25542 0.31943 -2.81827 2.36773 -0.76998 0.00612 -3.14046 -3.13289 0.00371 3.13968 -0.01377 -0.00517 3.12456 3.13646 -0.00592 0.00106 -3.14133 -2.96801 -0.89058 1.13773 -0.81937 1.25807 -2.99681 1.19306 -3.01269 -0.98439 0.00198 -3.14061 -3.12781 0.01278 -0.00296 3.13615 3.13463 -0.00945 -0.00428 3.13875 3.13811 -0.00205 0.00279 -3.14024 -3.13780 0.00236 0.00004 -3.13830 -3.13904 0.00581 0.00258 -3.13952 3.14092 -0.00118 -0.00260 3.13950 3.13944 -0.00165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.003086 0.000668 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.610817e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 18 18 19 19 19 20 20 21 21 22 10 18 19 13 21 4 6 7 5 9 8 23 24 11 13 25 8 12 14 10 26 27 28 29 30 31 32 15 33 17 16 34 16 35 36 20 37 38 39 40 41 42 43 22 44 22 45 46 1.4813 1.4772 1.478 1.3681 1.3661 1.3822 1.5264 1.4853 1.5282 1.509 1.5176 1.1095 1.1096 1.5494 1.5377 1.108 1.4283 1.4155 1.4041 1.5547 1.1054 1.1092 1.1074 1.1227 1.1048 1.1007 1.104 1.4154 1.0948 1.4207 1.4191 1.0967 1.4166 1.0962 1.096 1.4096 1.0959 1.1045 1.121 1.1028 1.1048 1.1204 1.1049 1.4153 1.0955 1.4115 1.0966 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 10 10 18 13 4 4 6 3 3 5 4 4 4 8 8 23 3 3 3 11 11 13 3 3 8 5 5 7 4 4 4 10 10 26 1 1 1 9 9 28 6 6 6 30 30 31 7 7 15 2 2 6 8 8 16 12 12 16 14 14 15 13 13 20 1 1 1 38 38 39 1 1 1 41 41 42 17 17 22 2 2 22 20 20 21 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 18 19 19 21 6 7 7 5 9 9 8 23 24 23 24 24 11 13 25 13 25 25 8 12 12 7 14 14 10 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 15 33 33 6 17 17 16 34 34 16 35 35 15 36 36 20 37 37 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 22 45 45 21 46 46 113.3714 111.778 111.5981 118.3312 126.5533 109.0744 124.345 110.1301 128.5118 121.3565 103.5494 111.8929 111.3259 111.81 112.2948 106.1167 111.7232 111.2039 107.1283 113.0137 107.4382 105.91 108.5888 131.3235 120.0875 108.6562 130.2643 121.0788 112.8351 111.4395 109.2146 107.2704 109.1077 106.7666 112.7621 107.6209 111.5394 108.3701 109.4251 106.8879 109.6777 111.539 110.534 108.6522 108.9955 107.3698 118.6723 120.8793 120.445 118.5031 121.5899 119.9066 118.803 120.9519 120.245 121.0424 119.4862 119.4713 120.315 119.9143 119.7707 119.5991 119.4929 120.9079 109.3429 113.0452 110.4668 108.0402 107.6461 108.1288 109.7375 113.4682 109.6231 107.9759 107.9993 107.8753 118.8752 120.5264 120.5981 123.5155 115.7044 120.7801 118.0888 121.466 120.4452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 D116 D117 18 18 18 19 19 19 10 10 10 19 19 19 10 10 10 18 18 18 21 21 13 13 6 6 7 7 4 4 4 7 7 7 4 4 6 6 3 3 3 9 9 9 3 3 3 5 5 5 4 4 23 23 24 24 3 3 3 13 13 13 25 25 25 3 3 11 11 25 25 3 3 12 12 3 3 8 8 5 5 7 7 4 4 4 26 26 26 27 27 27 7 7 33 33 2 2 6 6 8 8 34 34 12 12 35 35 13 13 37 37 17 17 44 44 2 2 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 10 10 10 10 10 10 18 18 18 18 18 18 19 19 19 19 19 19 13 13 21 21 4 4 4 4 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 8 8 8 8 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 20 20 20 20 22 22 22 22 22 22 22 9 28 29 9 28 29 38 39 40 38 39 40 41 42 43 41 42 43 6 17 22 45 5 9 5 9 11 13 25 11 13 25 8 12 8 12 8 23 24 8 23 24 10 26 27 10 26 27 7 14 7 14 7 14 30 31 32 30 31 32 30 31 32 2 17 2 17 2 17 5 14 5 14 15 33 15 33 16 34 16 34 1 28 29 1 28 29 1 28 29 16 35 16 35 20 37 20 37 15 36 15 36 14 36 14 36 22 44 22 44 21 46 21 46 20 46 20 -65.8126 174.7242 57.7846 166.997 47.5338 -69.4058 179.1146 -60.4872 60.8246 -53.6009 66.7973 -171.8909 -56.3848 64.4936 -174.8391 175.4739 -63.6477 57.0196 -179.5997 0.1711 -0.0138 179.9623 -178.0476 1.4984 0.1084 179.6544 112.2465 -120.4552 -5.1627 -65.6427 61.6556 176.9481 -0.288 179.5468 177.9179 -2.2472 0.097 -120.4811 120.961 -179.487 59.9349 -58.623 114.4914 -6.2677 -123.9822 -66.0077 173.2331 55.5187 -0.2728 -179.9566 120.3615 -59.3222 -120.4795 59.8368 -58.6658 61.7524 -178.8699 175.0185 -64.5634 54.8144 58.5568 178.9749 -61.6474 -108.3366 71.8886 18.2555 -161.5193 135.619 -44.1558 0.347 -179.9348 -179.5096 0.2086 179.8891 -0.7798 -0.2918 179.0393 179.711 -0.3352 0.0609 -179.9853 -170.0681 -51.0396 65.1715 -46.9586 72.07 -171.7189 68.345 -172.6265 -56.4154 0.1126 -179.9425 -179.2214 0.7235 -0.1637 179.6909 179.604 -0.5414 -0.2415 179.8363 179.8044 -0.1178 0.1565 -179.9211 -179.7884 0.1339 -0.0035 -179.8151 -179.856 0.3324 0.1501 -179.8783 179.9616 -0.0668 -0.1476 179.8805 179.8774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 AuxInfo=1/0/N:11,18,19,16,15,20,22,14,12,17,9,21,10,5,6,8,4,7,13,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:46NN2C3C3CCC3C3CCCC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5s7;s4;s1s9;s6;s7;s2s6;s8;s12;s14s15;s13;s1;s1;s17;s2;s20s21;s5;s5;s6;s9;s9;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.381260 0.000000 4.847809 3.491475 0.000000 3.770363 4.748349 1.348636 0.000000 4.435246 5.753650 2.383627 1.516322 0.000000 5.337256 2.421740 1.485355 2.572857 3.843094 0.000000 5.968995 3.815537 1.464887 2.270527 2.369748 2.581645 0.000000 5.783179 5.175446 2.333307 2.327374 1.495001 3.743920 1.401096 0.000000 2.449880 5.536383 2.558405 1.489353 2.588253 3.240680 3.735336 3.749639 0.000000 1.458617 6.379602 3.611237 2.489827 3.082716 4.343952 4.601783 4.373475 1.526290 0.000000 6.506064 2.668360 2.501279 3.595984 4.705790 1.536872 3.172563 4.399918 4.277158 5.598069 0.000000 7.290946 3.493456 2.589421 3.627395 3.685622 3.160963 1.386385 2.420465 5.058426 5.929300 3.359232 0.000000 6.072768 1.338735 2.497542 3.611393 4.714985 1.522529 3.150547 4.391068 4.308918 5.059370 2.526073 3.315969 0.000000 6.971510 6.076109 3.653939 3.693865 2.595357 4.981680 2.431415 1.384407 5.071310 5.560224 5.481486 2.830603 5.466718 0.000000 8.269088 4.708806 3.808778 4.617097 4.242382 4.548412 2.391491 2.762978 6.101772 6.852427 4.673941 1.397842 4.633720 2.432592 0.000000 8.131538 5.868340 4.220000 4.643670 3.821746 5.295931 2.775489 2.384040 6.107439 6.697503 5.581896 2.435908 5.553923 1.395804 1.404104 0.000000 5.618269 2.417627 3.011018 3.773968 4.785345 2.484671 3.668122 4.642375 4.302162 4.631041 3.796289 4.016519 1.371258 5.697971 5.190180 5.919895 0.000000 1.463829 8.232061 5.411120 4.224912 4.730396 5.983265 6.488591 6.174369 2.856637 2.402643 6.914506 7.852153 6.974535 7.311548 8.779342 8.544855 6.737521 0.000000 1.463745 8.353674 5.965254 4.892263 5.324231 6.502159 6.961355 6.654882 3.756920 2.402704 7.785232 8.259510 7.023006 7.722053 9.145991 8.910236 6.329994 2.402627 0.000000 6.732980 2.795196 4.308944 5.099247 5.969545 3.749667 4.714125 5.675294 5.641232 5.800081 4.873673 4.771382 2.352413 6.552342 5.775631 6.585306 1.390519 7.951269 7.259655 0.000000 8.203796 1.351854 4.603238 5.801354 6.717997 3.653984 4.783245 6.072453 6.573287 7.214591 4.016825 4.305188 2.272126 6.843712 5.320712 6.507978 2.728839 9.194578 9.021602 2.378409 0.000000 7.977126 2.417393 4.984685 5.999987 6.860840 4.221085 5.208354 6.334151 6.672088 7.023128 4.975003 4.908064 2.698727 7.096470 5.844314 6.869659 2.405247 9.126003 8.592502 1.390536 1.385477 0.000000 4.206022 6.280847 3.114562 2.178236 1.093299 4.513850 3.094839 2.131325 2.921995 2.839352 5.573471 4.337693 5.161400 2.935922 4.776701 4.214730 4.940739 4.656577 4.819351 6.010208 7.099401 7.032746 0.000000 4.660293 6.562696 3.111570 2.166617 1.094044 4.508210 3.103883 2.147229 2.899480 3.501902 5.137236 4.350198 5.574066 2.958145 4.794696 4.236439 5.766767 4.611302 5.608692 6.999071 7.616624 7.856606 1.801863 0.000000 4.682321 3.086432 2.124793 2.730660 4.200064 1.097193 3.480453 4.452419 2.847820 3.933209 2.116142 4.226376 2.103384 5.777488 5.599284 6.249299 2.729564 5.332110 5.892621 4.024364 4.219887 4.644734 4.791406 4.788790 0.000000 2.672096 5.111361 2.734203 2.148445 3.519905 2.869722 4.130021 4.469170 1.094947 2.157437 3.873429 5.322612 3.921195 5.841505 6.517196 6.734374 3.988499 3.181344 4.033532 5.324577 6.153586 6.296549 3.909898 3.880058 2.151633 0.000000 2.746538 6.304791 3.180346 2.073052 2.820824 3.908836 4.222365 4.072295 1.095544 2.185414 4.644419 5.549974 5.163367 5.309694 6.512329 6.412530 5.316482 2.550103 4.110882 6.678387 7.433238 7.647067 3.290523 2.699114 3.528600 1.756781 0.000000 2.098695 5.879164 3.555905 2.726685 3.395917 4.151611 4.509768 4.439210 2.148556 1.097889 5.571820 5.728015 4.541325 5.607517 6.674021 6.623387 3.866206 3.355959 2.639158 4.908750 6.553616 6.199727 3.026442 4.083177 3.793613 2.501192 3.076320 0.000000 2.102977 7.011942 3.987363 2.739250 2.742929 4.994922 4.683507 4.127006 2.175832 1.097219 6.205760 6.031346 5.713247 5.136450 6.762494 6.385780 5.276640 2.685258 2.641906 6.399077 7.833882 7.623786 2.231873 3.050642 4.764074 3.075820 2.544167 1.766395 0.000000 6.333731 3.760827 2.716441 3.505372 4.555666 2.175660 3.431825 4.427644 4.052234 5.510929 1.096845 3.830386 3.477341 5.518796 5.041497 5.766439 4.636403 6.511023 7.701442 5.821285 5.111092 6.031714 5.522507 4.758074 2.483450 3.714836 4.160913 5.699162 6.069834 0.000000 7.356122 2.610069 2.876353 4.099875 4.946562 2.225527 3.021020 4.309705 5.040748 6.321268 1.092954 2.770566 2.835266 5.174883 3.964381 5.019716 4.157391 7.772120 8.593915 5.072132 3.873894 4.968586 5.835636 5.387575 3.070147 4.791611 5.396612 6.252583 6.809123 1.762724 0.000000 6.986778 2.657847 3.446067 4.490442 5.713516 2.179734 4.209629 5.467526 4.950111 6.232294 1.097009 4.290107 2.796377 6.555276 5.600251 6.599531 4.071854 7.425356 8.262797 5.002066 3.903893 4.945426 6.536309 6.152281 2.403081 4.337673 5.335725 6.152311 6.958497 1.760216 1.761800 0.000000 7.728500 2.669441 2.937919 4.184263 4.545488 2.971111 2.176138 3.420375 5.496321 6.440069 2.931934 1.081409 2.865687 3.911291 2.135215 3.401891 3.786898 8.347531 8.738302 4.409972 3.467994 4.285500 5.212725 5.225417 4.066106 5.552633 6.042403 6.163227 6.697235 3.629083 2.181843 3.679333 0.000000 7.147944 7.115437 4.487632 4.251084 2.890388 5.893848 3.418115 2.156375 5.477861 5.790502 6.440151 3.914901 6.431392 1.084299 3.417927 2.160568 6.554811 7.386083 7.783034 7.409502 7.869016 8.041554 2.992564 3.015762 6.600246 6.370280 5.606395 5.929563 5.176245 6.383182 6.191955 7.524854 4.995536 0.000000 9.294320 4.968281 4.725352 5.640243 5.328218 5.254993 3.379211 3.849737 7.113958 7.883277 5.209975 2.154305 5.161563 3.411177 1.086844 2.157933 5.775323 9.831593 10.167660 6.173619 5.410334 6.010823 5.846327 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0.80680 -0.08082 -0.00577 0.15298 1.17431 0.81370 0.75435 0.37286 0.90192 0.91200 0.80829 -0.09271 -0.05558 0.14006 1.17417 0.81409 0.72047 0.67906 0.89714 0.93079 0.88886 0.16528 0.19465 0.13321 1.17432 0.81410 0.73505 0.61776 0.84208 0.90464 0.90055 0.08448 0.21395 0.11618 1.17421 0.81421 0.72624 0.70112 0.92195 0.93020 0.86791 0.20215 0.23149 0.18130 1.17429 0.81392 0.75153 0.53265 0.93885 0.91175 0.80361 0.10145 0.13714 0.22687 1.17436 0.81382 0.76790 0.36757 0.87804 0.80482 0.90553 -0.07875 0.16639 0.05080 1.17431 0.81399 0.74839 0.54714 0.93243 0.91009 0.80769 0.11557 0.16412 0.23105 1.17437 0.81408 0.75272 0.52695 0.94005 0.89079 0.79228 0.17010 0.03769 0.19834 1.17437 0.81413 0.75425 0.50778 0.92113 0.90373 0.80004 -0.01594 0.15973 0.22504 1.17429 0.81396 0.75277 0.50293 0.94304 0.81738 0.90220 0.20809 0.15472 0.05360 1.17424 0.81430 0.73465 0.68711 0.90191 0.90352 0.89667 0.18776 0.19331 0.16868 1.17425 0.81427 0.73597 0.67271 0.91138 0.93957 0.84743 0.20453 0.20461 0.13544 1.17440 0.81408 0.76036 0.49885 0.91964 0.78869 0.91148 -0.02399 0.18271 0.17080 1.17438 0.81410 0.77048 0.47794 0.93684 0.78660 0.88496 0.18559 0.19636 0.17346 1.17434 0.81413 0.75524 0.49220 0.92324 0.81870 0.90364 0.02154 0.21500 0.07163 0.51210 0.24292 0.51092 0.24535 0.51899 0.25383 0.51732 0.24304 0.51819 0.25477 0.52034 0.24884 0.52271 0.28002 0.51557 0.27037 0.51503 0.23922 0.51347 0.25673 0.52148 0.20321 0.52269 0.23146 0.52128 0.25167 0.52120 0.25277 0.51844 0.22834 0.51655 0.25844 0.51755 0.28813 0.51882 0.23483 0.51740 0.25375 0.51842 0.29105 0.51693 0.25293 0.52068 0.24049 0.52315 0.23187 0.51816 0.24553 2.2375 0.5002 2.1425 3.1380 -118.4240 -129.0749 -130.2210 -7.2416 -2.8921 4.2813 7.4826 -3.1683 -4.3144 -7.2416 -2.8921 4.2813 -33.8167 -20.6154 8.7550 -35.7350 -0.2095 20.0759 -3.8687 13.3743 35.7087 -5.9534 -5662.9957 -3279.1185 -1056.6869 -65.5894 -62.7650 -80.7156 -23.6596 -49.3561 39.2174 -1510.6990 -1205.7967 -691.4264 60.6054 -62.4329 -26.5120 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:11,18,19,16,15,20,22,14,12,17,9,21,10,5,6,8,4,7,13,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:46NN2C3C3CCC3C3CCCC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5s7;s4;s1s9;s6;s7;s2s6;s8;s12;s14s15;s13;s1;s1;s17;s2;s20s21;s5;s5;s6;s9;s9;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.241034 0.000000 4.878066 3.474073 0.000000 3.860712 4.765199 1.382206 0.000000 4.686237 5.722391 2.387440 1.528220 0.000000 5.200515 2.498825 1.526380 2.598723 3.875002 0.000000 6.083035 3.750978 1.485286 2.336315 2.393737 2.663456 0.000000 6.005112 5.137431 2.366141 2.392768 1.517615 3.831542 1.428298 0.000000 2.528532 5.578897 2.604810 1.508993 2.648113 3.231359 3.815749 3.842258 0.000000 1.481324 6.330754 3.653273 2.552452 3.269466 4.285339 4.716601 4.556169 1.554690 0.000000 6.366016 2.835867 2.545829 3.613735 4.732996 1.549426 3.278796 4.499323 4.239433 5.537769 0.000000 7.399274 3.413554 2.643109 3.722878 3.737840 3.287311 1.415461 2.463862 5.166142 6.055876 3.541672 0.000000 5.877481 1.368114 2.528286 3.653089 4.767678 1.537706 3.227867 4.492824 4.317801 4.987350 2.574528 3.430911 0.000000 7.252912 6.028091 3.703076 3.779496 2.651227 5.091229 2.466166 1.404082 5.188309 5.787886 5.611157 2.862801 5.593556 0.000000 8.441058 4.642801 3.874822 4.725023 4.309036 4.689738 2.435022 2.810615 6.226875 7.024753 4.871652 1.415385 4.778264 2.459665 0.000000 8.384520 5.814814 4.288849 4.753699 3.896668 5.434063 2.825175 2.430057 6.242402 6.918685 5.757868 2.465364 5.704693 1.419072 1.416615 0.000000 5.384148 2.434437 3.206496 3.965746 5.046231 2.561523 3.966882 4.984508 4.389001 4.603290 3.874874 4.340321 1.420706 6.084677 5.566344 6.328368 0.000000 1.477204 8.315501 5.661697 4.501512 5.159965 6.064366 6.832827 6.603884 3.069801 2.472355 7.008199 8.207022 6.980195 7.803222 9.197110 9.027926 6.674609 0.000000 1.477984 7.991814 5.924171 4.971972 5.643880 6.235967 7.031787 6.906086 3.833601 2.450167 7.536261 8.295393 6.632479 8.064446 9.280156 9.185434 5.852227 2.444150 0.000000 6.485899 2.834265 4.490876 5.287009 6.224605 3.855098 4.995748 6.007702 5.741358 5.776242 4.999464 5.087595 2.446173 6.939732 6.158655 7.001114 1.409619 7.855358 6.719371 0.000000 8.049275 1.366051 4.630067 5.858108 6.736346 3.753018 4.776041 6.089507 6.643777 7.182162 4.188276 4.279098 2.347697 6.850596 5.303557 6.506092 2.760626 9.244023 8.607529 2.424159 0.000000 7.775758 2.446966 5.093749 6.127423 7.001812 4.332474 5.352486 6.514414 6.765737 6.999513 5.133521 5.067288 2.794809 7.301867 6.044460 7.089624 2.432487 9.095546 8.099531 1.415317 1.411471 0.000000 4.457967 6.291552 3.153477 2.197946 1.109518 4.582158 3.161970 2.187547 2.971278 3.029295 5.637074 4.433601 5.263244 3.022114 4.885728 4.326668 5.255807 5.009704 5.173872 6.324683 7.163752 7.225890 0.000000 4.966698 6.574888 3.150948 2.190888 1.109585 4.561850 3.167469 2.193627 2.953607 3.698923 5.182443 4.444441 5.648350 3.032568 4.898637 4.338709 6.026791 5.120894 6.030852 7.259611 7.672401 8.021302 1.773613 0.000000 4.404316 3.260921 2.133919 2.678172 4.160608 1.107979 3.529581 4.486395 2.743513 3.739235 2.158071 4.340109 2.127497 5.836848 5.722113 6.352174 2.696382 5.257182 5.473822 4.052909 4.391546 4.757489 4.766838 4.768356 0.000000 2.654018 5.185341 2.776612 2.172205 3.572592 2.832855 4.198269 4.553010 1.105431 2.158583 3.769346 5.416610 3.925797 5.946830 6.627863 6.855277 4.039950 3.272126 3.979441 5.408547 6.258141 6.404473 3.985462 3.916055 2.035161 0.000000 2.848217 6.452993 3.318388 2.146867 2.894372 4.006517 4.383578 4.208355 1.109184 2.185480 4.727364 5.750220 5.259339 5.463226 6.717289 6.603858 5.458547 2.817988 4.251547 6.827861 7.594990 7.809392 3.290936 2.764400 3.536718 1.777549 0.000000 2.100876 5.746525 3.510430 2.719766 3.486173 4.035123 4.517665 4.516872 2.174496 1.107355 5.461859 5.741160 4.404493 5.725593 6.729012 6.729054 3.781446 3.402189 2.575721 4.833728 6.443284 6.111823 3.155414 4.188077 3.574437 2.552817 3.086389 0.000000 2.162392 7.041288 4.107006 2.852567 3.008430 5.030762 4.893936 4.400745 2.199657 1.122697 6.249238 6.263240 5.742798 5.464547 7.044962 6.714526 5.377461 2.750894 2.815789 6.494536 7.882273 7.697924 2.481845 3.310556 4.647456 3.088361 2.498240 1.791367 0.000000 6.191223 3.929759 2.782223 3.514328 4.590502 2.184965 3.582143 4.559052 3.975482 5.430493 1.104782 4.068670 3.518853 5.690366 5.300169 5.997762 4.702023 6.608734 7.490506 5.931972 5.286208 6.184875 5.573405 4.810686 2.475969 3.540217 4.212740 5.576830 6.091853 0.000000 7.217632 2.736133 2.833256 4.053439 4.896238 2.205536 3.035888 4.322582 4.963300 6.245419 1.100660 2.889781 2.886691 5.223878 4.109263 5.127427 4.285107 7.875481 8.357550 5.257966 4.041072 5.164458 5.837296 5.355301 3.090852 4.665365 5.433065 6.117186 6.839849 1.791590 0.000000 6.832594 2.830670 3.502743 4.539043 5.762305 2.195369 4.296125 5.564360 4.957610 6.179129 1.104030 4.421933 2.797563 6.672133 5.751652 6.744297 4.045674 7.504167 7.954800 5.020686 4.051367 5.028728 6.617470 6.228499 2.509054 4.288662 5.472523 6.049062 7.002875 1.798178 1.776479 0.000000 7.743112 2.556863 2.963338 4.251564 4.581851 3.066208 2.189220 3.462149 5.567755 6.500536 3.115714 1.094776 2.939638 3.957496 2.184531 3.456624 4.023653 8.616997 8.637883 4.651101 3.413893 4.400752 5.293941 5.308946 4.171265 5.607461 6.222799 6.112973 6.868283 3.865165 2.346488 3.797375 0.000000 7.497036 7.081754 4.545752 4.339548 2.957003 6.007504 3.464305 2.181307 5.604391 6.057112 6.566671 3.959473 6.567560 1.096686 3.453637 2.187298 6.954151 7.927746 8.246881 7.813709 7.889330 8.261600 3.078198 3.087571 6.655574 6.487007 5.746682 6.091796 5.538419 6.544605 6.237862 7.646212 5.054148 0.000000 9.451974 4.905874 4.799068 5.755935 5.403823 5.406450 3.429491 3.906771 7.244891 8.052168 5.430622 2.175409 5.315543 3.448265 1.096214 2.176353 6.145585 10.243405 10.269777 6.560634 5.388941 6.215964 5.965715 5.979987 6.485481 7.573336 7.756042 7.702327 8.108437 5.944383 4.535227 6.191491 2.509742 4.352992 0.000000 9.360783 6.759688 5.383290 5.795603 4.817968 6.519932 3.921144 3.425641 7.266334 7.886630 6.789261 3.452973 6.736787 2.183200 2.179440 1.096030 7.331893 9.971953 10.116710 7.912500 7.355732 7.929058 5.146480 5.158486 7.447300 7.920439 7.579770 7.700983 7.595806 7.015408 6.095003 7.758948 4.354662 2.518068 2.500154 0.000000 4.343666 3.414236 3.134519 3.507424 4.634437 2.753150 4.108253 4.889285 3.654338 3.631993 4.232853 4.796272 2.179994 6.081233 6.003969 6.560470 1.095886 5.684029 4.757566 2.185172 3.855899 3.435845 4.711414 5.586234 2.553678 3.351949 4.754821 2.764275 4.447313 4.860029 4.801360 4.503298 4.687489 6.834900 6.720629 7.582491 0.000000 2.117283 9.034931 6.604693 5.517988 6.252091 6.845987 7.841146 7.680081 4.045068 3.417181 7.754332 9.192771 7.702113 8.896649 10.229713 10.105724 7.325860 1.104504 2.640642 8.443150 9.917973 9.708270 6.092797 6.216498 5.942637 4.045023 3.817186 4.209299 3.762311 7.354811 8.685132 8.136457 9.538953 9.030307 11.262075 11.060415 6.320011 0.000000 2.176049 8.962430 6.064131 4.776793 5.104872 6.699611 7.065417 6.608877 3.520886 2.792736 7.664360 8.472359 7.629680 7.679619 9.327926 8.988220 7.318119 1.120986 2.808454 8.485233 9.892812 9.735270 4.806731 4.944410 6.012087 4.009542 3.131011 3.763219 2.598849 7.235806 8.444561 8.269311 9.005463 7.648839 10.403962 9.859854 6.319576 1.800943 0.000000 2.130165 8.026710 5.292100 4.176425 4.918899 5.648103 6.491484 6.325405 2.735019 2.747989 6.391829 7.850764 6.747586 7.554649 8.868311 8.746338 6.665208 1.102816 3.400029 7.943894 9.068120 9.085712 5.000896 4.749878 4.849764 2.843313 2.202323 3.761041 3.119099 5.860712 7.269399 6.892147 8.235831 7.730531 9.903625 9.707804 5.773448 1.781744 1.800594 0.000000 2.123174 7.415618 5.732529 4.976028 5.715177 5.941466 6.805570 6.809804 4.046668 2.674510 7.341745 7.967315 6.089575 7.959709 8.968531 8.971684 5.136815 3.398628 1.104790 5.851591 7.890768 7.256187 5.224825 6.286791 5.235892 4.105161 4.706936 2.317725 3.167555 7.458615 8.125277 7.708802 8.237205 8.229486 9.903745 9.907414 4.051824 3.641527 3.822885 4.229825 0.000000 2.181394 8.670762 6.375166 5.304914 5.683185 6.907162 7.322365 6.986502 4.296834 2.801838 8.232211 8.612985 7.317640 8.018293 9.466324 9.210702 6.532798 2.789269 1.120350 7.367394 9.277247 8.749438 5.038187 6.006777 6.252188 4.685900 4.603184 2.989409 2.708307 8.159098 8.978430 8.752380 9.072461 8.057571 10.481249 10.069717 5.445631 3.068081 2.691769 3.824459 1.799925 0.000000 2.121786 8.713107 6.808198 5.889506 6.648162 6.967434 7.997623 7.931002 4.628705 3.402980 8.194181 9.253269 7.365790 9.120417 10.290374 10.238056 6.574305 2.671844 1.104867 7.394203 9.309035 8.773008 6.232491 6.971985 6.100693 4.602748 4.942720 3.586096 3.824261 8.111389 9.086683 8.509828 9.535403 9.310366 11.271126 11.184946 5.495362 2.388132 3.148863 3.647202 1.787642 1.798838 0.000000 6.503265 3.929768 5.250938 5.851550 6.732516 4.740242 5.783654 6.642231 6.157965 5.917303 5.985380 5.973622 3.444570 7.550812 6.968874 7.693667 2.180813 7.940205 6.492099 1.095514 3.427061 2.186715 6.665161 7.785605 4.788771 5.866290 7.264982 4.887496 6.600040 6.861972 6.302815 6.011080 5.636740 8.339554 7.395607 8.570411 2.528990 8.455573 8.543626 8.173730 5.519527 7.101338 7.119491 0.000000 9.114088 2.089991 5.460893 6.755108 7.562231 4.588717 5.436890 6.771207 7.612663 8.227691 4.734962 4.696215 3.318286 7.399571 5.561219 6.865614 3.856492 10.278323 9.699942 3.429846 1.096592 2.186076 8.043519 8.463123 5.296213 7.223731 8.520613 7.513686 8.907528 5.835051 4.402506 4.508788 3.719278 8.462743 5.433107 7.624478 4.951234 10.958285 10.926789 10.055225 8.987196 10.367254 10.397038 4.353251 0.000000 8.679034 3.426029 6.156155 7.170744 7.983207 5.426117 6.326125 7.446518 7.803161 7.941485 6.179986 5.936990 3.888636 8.136615 6.781438 7.832905 3.437317 10.038984 8.882680 2.195120 2.180843 1.094581 8.143437 9.024738 5.834534 7.450107 8.861485 7.000836 8.614882 7.245954 6.155821 6.017475 5.257360 9.077654 6.834285 8.592924 4.362028 10.617278 10.671252 10.084215 7.972812 9.510932 9.526396 2.544329 2.527287 0.000000 0.3145380 0.2017261 0.1446225 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= 258 258 258 259 260 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 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 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 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= 16290 NPrTT= 82344 LenC2= 14380 LenP2D= 44984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.25D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 258 258 258 258 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -884.383783608270 -884.526058344081 -0.142274735811 -884.748684003808 -0.222625659727 -884.749325176294 -0.000641172487 -884.761126980027 -0.011801803732 -884.761960891251 -0.000833911225 -884.762000173698 -0.000039282447 -884.762007234363 -0.000007060665 -884.762010568889 -0.000003334526 -884.762018588979 -0.000008020090 -884.762018126833 0.000000462146 -884.762018687301 -0.000000560467 -884.762018700304 -0.000000013004 -884.762018700584 -0.000000000280 -884.762018700679 -0.000000000095 -884.762018700701 -0.000000000022 -884.762018701 16 8.817340653904e+02 -5.551402329560e+03 2.036954144976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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. 8.80319372e-01 1.96806971e-01 8.42940479e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005865850 0.008887047 -0.001489961 -0.016645588 0.005474515 0.001583192 -0.015759721 -0.005478266 0.004549038 0.028262537 0.004681986 0.002588001 -0.012284777 0.007332186 -0.004951794 -0.003340675 0.007609997 -0.015091395 0.000105170 0.008500701 -0.004607804 0.006614965 -0.011298889 0.004182438 -0.010659925 -0.004738671 -0.002747717 -0.001934269 0.009283966 -0.007869445 0.002915186 -0.000694881 -0.012164422 -0.017071195 -0.000179504 -0.000234171 0.023250384 -0.029489349 -0.037217493 0.004516717 -0.004901007 0.002862366 -0.006768854 -0.005543896 0.002609978 -0.012371731 -0.008967957 0.003642314 0.004325780 0.014037494 0.025958990 0.008897826 0.011118920 -0.009654308 0.000044405 0.010990658 -0.000034706 0.010225034 0.007233173 0.019407445 -0.020030725 0.000686651 -0.012040285 -0.007942434 0.007420971 0.010084576 0.008797417 -0.001485873 0.005420003 0.008781006 -0.005313009 -0.000927224 0.008730803 0.002969997 -0.000463345 0.000182623 0.006752240 -0.001513427 0.009292188 -0.001895865 -0.003305944 -0.002764219 0.003898150 0.003985196 0.001445555 -0.014593982 0.005767130 0.005806995 -0.003848216 -0.002328941 -0.003239857 -0.001240614 0.003728963 -0.003107215 0.004133935 -0.000289837 -0.002471567 0.007925690 -0.003601791 0.004854550 -0.005849445 0.003156547 -0.006181598 -0.001057752 0.000088412 -0.003228640 -0.005402899 0.002398614 0.006568998 -0.004018423 -0.001494575 0.004870734 0.003469610 0.002572993 0.002056892 -0.014735193 0.002896745 -0.004813609 -0.002038746 -0.003606123 -0.004980256 0.001932342 0.003767673 0.005561572 -0.011455030 0.008625221 0.005065903 0.002167935 -0.002356114 0.001989423 0.002717566 0.006376627 -0.008178885 0.001788188 -0.001662832 -0.005252770 0.003213554 0.003401192 0.037217493 0.008858576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -884.785819843821 -884.785867906399 -0.000048062578 -884.785869119226 -0.000001212828 -884.785818521481 0.000050597746 -884.785822668375 -0.000004146895 -884.785819738441 0.000002929934 -884.785824200246 -0.000004461805 -884.785824307298 -0.000000107052 -884.785824308610 -0.000000001311 -884.785824308790 -0.000000000180 -884.785824308774 0.000000000016 -884.785824308851 -0.000000000078 -884.785824309 12 8.801196270038e+02 -5.487862702062e+03 2.006181794007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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. (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 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 -13.994658 -13.991404 -9.943697 -9.935070 -9.924061 -9.922356 -9.915506 -9.913480 -9.912016 -9.910933 -9.909101 -9.903557 -9.901657 -9.900364 -9.898539 -9.898403 -9.896817 -9.894086 -9.892548 -9.891313 -9.886836 -9.871146 -0.863392 -0.837070 -0.792587 -0.741904 -0.729860 -0.721426 -0.690608 -0.677327 -0.660149 -0.637477 -0.631977 -0.614143 -0.588374 -0.578940 -0.567795 -0.535888 -0.524154 -0.516905 -0.504684 -0.472439 -0.462948 -0.435731 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1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.15940 0.83092 0.83332 0.73070 0.94236 1.07901 0.98567 0.10688 0.25358 0.14966 1.15975 0.83028 0.88387 0.77414 0.96561 0.91593 1.04518 -0.03784 0.24328 0.26993 1.17441 0.81371 0.74981 0.43705 0.91004 0.86417 0.80311 -0.06223 -0.08827 0.16396 1.17441 0.81381 0.74507 0.47486 0.91465 0.85489 0.78920 -0.10975 -0.04098 0.15034 1.17422 0.81410 0.72056 0.68870 0.89587 0.88834 0.91499 0.17557 0.18942 0.23612 1.17426 0.81394 0.71731 0.66837 0.90584 0.87497 0.86659 0.11898 0.10541 0.05435 1.17437 0.81367 0.75215 0.48517 0.92979 0.87814 0.79510 -0.08259 -0.04171 0.16644 1.17437 0.81378 0.75258 0.41614 0.88932 0.90334 0.79718 -0.08400 -0.07231 0.15042 1.17423 0.81412 0.71908 0.69088 0.88152 0.92426 0.87994 0.17666 0.18602 0.13647 1.17439 0.81415 0.73264 0.62903 0.84452 0.87909 0.88752 0.10199 0.18469 0.11706 1.17424 0.81426 0.72480 0.71223 0.91999 0.92848 0.85810 0.20078 0.22819 0.16832 1.17435 0.81396 0.75044 0.56152 0.92100 0.91137 0.78933 0.09147 0.14316 0.23252 1.17447 0.81387 0.76722 0.41069 0.86366 0.80452 0.86827 -0.08900 0.14363 0.06230 1.17436 0.81404 0.74741 0.56730 0.92014 0.90391 0.79755 0.10060 0.16890 0.23557 1.17441 0.81411 0.75276 0.53662 0.93480 0.88523 0.78381 0.16343 0.02302 0.20746 1.17441 0.81416 0.75409 0.52193 0.91110 0.90037 0.79107 -0.00115 0.14153 0.23221 1.17437 0.81401 0.75317 0.53385 0.93836 0.81557 0.86509 0.20507 0.14888 0.07467 1.17429 0.81434 0.73349 0.69274 0.86513 0.91273 0.89839 0.15375 0.20118 0.17706 1.17431 0.81432 0.73446 0.68201 0.92397 0.90979 0.83742 0.21430 0.19253 0.13263 1.17444 0.81414 0.75968 0.51267 0.91682 0.80382 0.87527 -0.02156 0.18412 0.16824 1.17443 0.81416 0.76973 0.49531 0.93968 0.79239 0.84793 0.17142 0.19343 0.17561 1.17440 0.81417 0.75564 0.51324 0.91734 0.82183 0.87313 -0.00241 0.20125 0.11401 0.50547 0.25299 0.50485 0.25808 0.51536 0.27051 0.51229 0.26035 0.51274 0.26914 0.51612 0.26345 0.51156 0.30319 0.51122 0.27676 0.51133 0.24319 0.51031 0.26545 0.51302 0.21001 0.51692 0.24540 0.51673 0.26175 0.51654 0.26247 0.51442 0.24951 0.51314 0.26542 0.50808 0.30573 0.51565 0.24637 0.51382 0.26220 0.50887 0.30338 0.51315 0.26337 0.51523 0.25041 0.51691 0.24577 0.51366 0.25682 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.071509 -0.050133 0.234241 0.233520 -0.697896 -0.300020 0.129477 0.259174 -0.583167 -0.365060 -0.729387 -0.389114 0.180381 -0.429791 -0.275643 -0.239736 -0.323034 -0.623104 -0.615737 -0.187660 -0.374098 -0.182601 0.241533 0.237072 0.214128 0.227357 0.218120 0.220424 0.185247 0.212014 0.245477 0.224245 0.276974 0.237688 0.221527 0.220994 0.236077 0.221446 0.186195 0.237979 0.223979 0.187746 0.223478 0.234360 0.237319 0.229520 0.00000 1.01112477e+00 3.29890183e-01 7.73506839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5700 0.8385 1.9661 3.3427 -118.1983 -126.7674 -131.4930 -5.6039 -2.9026 4.6664 7.2879 -1.2812 -6.0067 -5.6039 -2.9026 4.6664 -30.4761 -7.5416 3.4830 -28.2646 9.5693 20.1100 -4.4517 18.2345 41.9191 -3.8536 -5615.3019 -3609.5515 -1055.2222 -140.1231 -42.3089 -189.9429 -52.6629 -0.2393 -10.3468 -1528.7667 -1205.2314 -750.2698 37.6386 -59.6765 -77.7488 0 -884.7858243 3.333E-9 4.042E-6 5.418375,-0.9525159,-4.4658591,-4.1663566,-2.1580183,3.4693182 C01 [X(C20H24N2)] 1.0111248 0.3298902 0.7735068 @ 0.000007087 -0.000001165 -0.000004486 -0.000007961 -0.000003262 0.000000300 -0.000003543 0.000008676 -0.000008194 -0.000001277 0.000001422 -0.000001906 0.000004609 0.000001487 -0.000002816 -0.000004945 -0.000003315 0.000003331 -0.000006410 -0.000010794 0.000001368 0.000001137 -0.000000203 0.000001684 0.000004187 -0.000000485 0.000002622 -0.000012194 -0.000002879 -0.000002060 0.000004494 0.000012920 0.000004022 -0.000002033 -0.000002413 -0.000005520 0.000016034 0.000008934 0.000004829 -0.000001623 -0.000000888 -0.000001642 0.000000244 -0.000001665 0.000001219 0.000000270 0.000000412 -0.000003348 0.000004664 -0.000008696 -0.000001853 -0.000006235 0.000003433 -0.000000368 0.000000540 -0.000002687 -0.000000585 -0.000003786 0.000007294 0.000006360 -0.000001479 -0.000005151 -0.000000686 0.000004466 0.000002552 0.000008767 0.000002106 0.000000906 -0.000001894 -0.000002236 0.000000137 0.000001731 0.000000077 0.000004840 -0.000001247 -0.000000356 0.000001860 0.000000755 -0.000002352 -0.000002784 -0.000004824 -0.000000800 -0.000001586 -0.000004397 0.000005178 0.000000491 -0.000000351 -0.000006541 -0.000000440 -0.000001369 -0.000004100 -0.000003910 0.000002522 0.000002137 0.000002164 0.000003706 0.000001969 0.000002737 0.000006583 0.000000150 -0.000000936 -0.000002441 -0.000000365 -0.000000477 0.000001775 0.000000085 -0.000000214 0.000000030 -0.000002312 -0.000001414 0.000002103 0.000001497 0.000000638 -0.000006575 0.000000475 0.000000870 -0.000001421 0.000000367 -0.000000453 -0.000002032 0.000002850 -0.000002906 -0.000001360 0.000001440 -0.000003350 -0.000003999 0.000002558 0.000001936 0.000000432 0.000001798 -0.000002353 0.000001504 -0.000000143 0.000002198 0.000005246 0.000000269 -0.000001481 0.000004485 268.2273999999999 AuxInfo=1/0/N:11,18,19,16,15,20,22,14,12,17,9,21,10,5,6,8,4,7,13,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:46NN2C3C3CCC3C3CCCC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5s7;s4;s1s9;s6;s7;s2s6;s8;s12;s14s15;s13;s1;s1;s17;s2;s20s21;s5;s5;s6;s9;s9;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000021855 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:11,18,19,16,15,20,22,14,12,17,9,21,10,5,6,8,4,7,13,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:46NN2C3C3CCC3C3CCCC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5s7;s4;s1s9;s6;s7;s2s6;s8;s12;s14s15;s13;s1;s1;s17;s2;s20s21;s5;s5;s6;s9;s9;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27210.inp" -scrdir="/scratch/" chk=000021855-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000021855 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000238 0.000061 0.101268 0.025524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.044310e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1716.7754538741 268 624 268 79 79 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 0 268.2273999999999 AuxInfo=1/0/N:11,18,19,16,15,20,22,14,12,17,9,21,10,5,6,8,4,7,13,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:46NN2C3C3CCC3C3CCCC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5s7;s4;s1s9;s6;s7;s2s6;s8;s12;s14s15;s13;s1;s1;s17;s2;s20s21;s5;s5;s6;s9;s9;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.241033 0.000000 4.878066 3.474073 0.000000 3.860712 4.765198 1.382205 0.000000 4.686238 5.722390 2.387439 1.528220 0.000000 5.200515 2.498824 1.526380 2.598724 3.875002 0.000000 6.083035 3.750978 1.485285 2.336315 2.393736 2.663456 0.000000 6.005112 5.137431 2.366140 2.392768 1.517615 3.831542 1.428298 0.000000 2.528532 5.578896 2.604809 1.508994 2.648113 3.231359 3.815749 3.842259 0.000000 1.481324 6.330754 3.653273 2.552452 3.269466 4.285340 4.716601 4.556170 1.554690 0.000000 6.366016 2.835866 2.545830 3.613735 4.732996 1.549426 3.278797 4.499324 4.239433 5.537770 0.000000 7.399274 3.413555 2.643110 3.722878 3.737840 3.287311 1.415462 2.463862 5.166142 6.055876 3.541672 0.000000 5.877480 1.368114 2.528286 3.653089 4.767678 1.537706 3.227867 4.492824 4.317801 4.987350 2.574528 3.430912 0.000000 7.252912 6.028091 3.703076 3.779495 2.651227 5.091230 2.466166 1.404082 5.188309 5.787886 5.611158 2.862801 5.593557 0.000000 8.441059 4.642801 3.874823 4.725023 4.309036 4.689739 2.435023 2.810615 6.226875 7.024754 4.871652 1.415385 4.778265 2.459666 0.000000 8.384521 5.814814 4.288849 4.753699 3.896669 5.434064 2.825175 2.430057 6.242402 6.918686 5.757868 2.465364 5.704694 1.419073 1.416615 0.000000 5.384148 2.434437 3.206497 3.965746 5.046231 2.561523 3.966882 4.984509 4.389001 4.603291 3.874873 4.340322 1.420705 6.084678 5.566345 6.328369 0.000000 1.477204 8.315501 5.661697 4.501512 5.159965 6.064366 6.832827 6.603885 3.069801 2.472355 7.008199 8.207023 6.980195 7.803222 9.197111 9.027927 6.674610 0.000000 1.477983 7.991814 5.924170 4.971972 5.643880 6.235967 7.031786 6.906087 3.833601 2.450166 7.536261 8.295393 6.632479 8.064446 9.280156 9.185435 5.852227 2.444150 0.000000 6.485899 2.834265 4.490876 5.287009 6.224605 3.855098 4.995747 6.007702 5.741358 5.776242 4.999463 5.087595 2.446173 6.939732 6.158655 7.001115 1.409619 7.855358 6.719371 0.000000 8.049274 1.366052 4.630067 5.858108 6.736345 3.753018 4.776041 6.089507 6.643777 7.182162 4.188275 4.279098 2.347697 6.850596 5.303557 6.506092 2.760626 9.244023 8.607529 2.424158 0.000000 7.775757 2.446966 5.093749 6.127422 7.001811 4.332474 5.352485 6.514414 6.765737 6.999513 5.133520 5.067288 2.794809 7.301867 6.044460 7.089624 2.432486 9.095545 8.099530 1.415317 1.411471 0.000000 4.457967 6.291552 3.153477 2.197946 1.109518 4.582159 3.161970 2.187548 2.971279 3.029296 5.637075 4.433601 5.263245 3.022114 4.885729 4.326669 5.255808 5.009705 5.173872 6.324683 7.163752 7.225890 0.000000 4.966698 6.574888 3.150948 2.190887 1.109585 4.561850 3.167469 2.193627 2.953607 3.698923 5.182443 4.444441 5.648350 3.032568 4.898637 4.338709 6.026792 5.120894 6.030852 7.259611 7.672401 8.021301 1.773614 0.000000 4.404316 3.260921 2.133920 2.678173 4.160609 1.107979 3.529582 4.486396 2.743514 3.739236 2.158070 4.340110 2.127496 5.836849 5.722114 6.352175 2.696381 5.257183 5.473823 4.052909 4.391546 4.757488 4.766839 4.768356 0.000000 2.654017 5.185341 2.776612 2.172205 3.572591 2.832855 4.198269 4.553010 1.105430 2.158582 3.769346 5.416610 3.925797 5.946830 6.627863 6.855277 4.039951 3.272126 3.979440 5.408548 6.258142 6.404473 3.985462 3.916055 2.035162 0.000000 2.848217 6.452993 3.318388 2.146868 2.894373 4.006517 4.383579 4.208356 1.109185 2.185480 4.727364 5.750220 5.259339 5.463227 6.717290 6.603859 5.458547 2.817988 4.251547 6.827861 7.594991 7.809392 3.290937 2.764400 3.536719 1.777548 0.000000 2.100876 5.746525 3.510431 2.719766 3.486173 4.035124 4.517665 4.516873 2.174496 1.107355 5.461859 5.741160 4.404493 5.725593 6.729013 6.729055 3.781447 3.402189 2.575720 4.833728 6.443284 6.111822 3.155415 4.188077 3.574438 2.552817 3.086389 0.000000 2.162392 7.041288 4.107005 2.852567 3.008430 5.030762 4.893936 4.400745 2.199657 1.122697 6.249238 6.263239 5.742798 5.464547 7.044963 6.714526 5.377461 2.750894 2.815789 6.494536 7.882273 7.697923 2.481844 3.310555 4.647456 3.088361 2.498239 1.791367 0.000000 6.191223 3.929759 2.782224 3.514329 4.590502 2.184965 3.582144 4.559053 3.975482 5.430493 1.104782 4.068671 3.518853 5.690367 5.300169 5.997763 4.702023 6.608734 7.490506 5.931973 5.286208 6.184874 5.573406 4.810686 2.475969 3.540217 4.212740 5.576831 6.091853 0.000000 7.217632 2.736133 2.833257 4.053439 4.896237 2.205536 3.035889 4.322582 4.963301 6.245419 1.100660 2.889781 2.886692 5.223878 4.109263 5.127427 4.285107 7.875481 8.357550 5.257966 4.041072 5.164458 5.837296 5.355301 3.090852 4.665366 5.433065 6.117187 6.839849 1.791590 0.000000 6.832594 2.830670 3.502744 4.539043 5.762304 2.195368 4.296125 5.564360 4.957610 6.179129 1.104030 4.421934 2.797563 6.672133 5.751653 6.744298 4.045673 7.504167 7.954800 5.020686 4.051367 5.028727 6.617470 6.228498 2.509053 4.288662 5.472523 6.049062 7.002874 1.798177 1.776480 0.000000 7.743112 2.556862 2.963338 4.251564 4.581851 3.066208 2.189221 3.462149 5.567755 6.500537 3.115714 1.094777 2.939638 3.957497 2.184531 3.456625 4.023653 8.616998 8.637883 4.651100 3.413893 4.400752 5.293942 5.308947 4.171265 5.607461 6.222799 6.112974 6.868283 3.865166 2.346489 3.797375 0.000000 7.497036 7.081754 4.545751 4.339547 2.957003 6.007504 3.464305 2.181306 5.604391 6.057112 6.566671 3.959473 6.567560 1.096685 3.453638 2.187299 6.954152 7.927746 8.246880 7.813708 7.889330 8.261600 3.078198 3.087571 6.655575 6.487007 5.746682 6.091796 5.538418 6.544606 6.237862 7.646212 5.054148 0.000000 9.451974 4.905874 4.799068 5.755935 5.403823 5.406450 3.429491 3.906771 7.244891 8.052168 5.430622 2.175409 5.315544 3.448265 1.096214 2.176353 6.145586 10.243405 10.269777 6.560634 5.388941 6.215964 5.965716 5.979987 6.485481 7.573337 7.756042 7.702328 8.108436 5.944383 4.535226 6.191491 2.509742 4.352993 0.000000 9.360783 6.759687 5.383289 5.795602 4.817967 6.519932 3.921144 3.425641 7.266334 7.886630 6.789261 3.452972 6.736788 2.183200 2.179439 1.096029 7.331893 9.971953 10.116709 7.912499 7.355732 7.929057 5.146480 5.158486 7.447300 7.920439 7.579771 7.700983 7.595806 7.015408 6.095003 7.758947 4.354662 2.518068 2.500154 0.000000 4.343665 3.414235 3.134519 3.507424 4.634437 2.753150 4.108253 4.889285 3.654337 3.631993 4.232852 4.796273 2.179993 6.081233 6.003970 6.560471 1.095886 5.684028 4.757565 2.185172 3.855899 3.435845 4.711415 5.586234 2.553678 3.351950 4.754821 2.764276 4.447313 4.860029 4.801360 4.503297 4.687489 6.834900 6.720629 7.582490 0.000000 2.117282 9.034930 6.604692 5.517988 6.252091 6.845987 7.841146 7.680081 4.045068 3.417180 7.754332 9.192770 7.702113 8.896648 10.229713 10.105724 7.325860 1.104503 2.640641 8.443150 9.917973 9.708269 6.092797 6.216497 5.942637 4.045022 3.817185 4.209298 3.762311 7.354812 8.685132 8.136456 9.538953 9.030306 11.262074 11.060414 6.320010 0.000000 2.176050 8.962430 6.064131 4.776794 5.104873 6.699611 7.065417 6.608877 3.520886 2.792735 7.664360 8.472359 7.629680 7.679619 9.327927 8.988221 7.318120 1.120986 2.808454 8.485233 9.892812 9.735269 4.806731 4.944410 6.012088 4.009542 3.131011 3.763218 2.598850 7.235806 8.444562 8.269312 9.005463 7.648839 10.403963 9.859854 6.319576 1.800943 0.000000 2.130166 8.026710 5.292100 4.176425 4.918899 5.648103 6.491485 6.325406 2.735020 2.747989 6.391830 7.850765 6.747586 7.554650 8.868311 8.746339 6.665209 1.102817 3.400030 7.943895 9.068121 9.085712 5.000897 4.749878 4.849764 2.843313 2.202323 3.761041 3.119099 5.860712 7.269399 6.892147 8.235832 7.730531 9.903626 9.707804 5.773449 1.781744 1.800594 0.000000 2.123173 7.415618 5.732529 4.976028 5.715177 5.941467 6.805570 6.809804 4.046668 2.674510 7.341745 7.967314 6.089574 7.959709 8.968531 8.971685 5.136815 3.398628 1.104790 5.851591 7.890768 7.256186 5.224825 6.286791 5.235893 4.105161 4.706936 2.317724 3.167555 7.458615 8.125277 7.708801 8.237204 8.229485 9.903745 9.907413 4.051824 3.641527 3.822885 4.229826 0.000000 2.181394 8.670762 6.375166 5.304914 5.683185 6.907163 7.322365 6.986503 4.296834 2.801838 8.232211 8.612985 7.317640 8.018293 9.466325 9.210703 6.532799 2.789268 1.120350 7.367395 9.277247 8.749438 5.038187 6.006777 6.252189 4.685900 4.603184 2.989408 2.708307 8.159098 8.978430 8.752380 9.072462 8.057571 10.481249 10.069718 5.445631 3.068080 2.691768 3.824459 1.799925 0.000000 2.121785 8.713106 6.808197 5.889506 6.648161 6.967434 7.997623 7.931002 4.628705 3.402979 8.194180 9.253269 7.365789 9.120416 10.290374 10.238056 6.574305 2.671843 1.104867 7.394203 9.309034 8.773007 6.232490 6.971984 6.100693 4.602748 4.942719 3.586095 3.824260 8.111389 9.086683 8.509827 9.535403 9.310365 11.271126 11.184945 5.495362 2.388132 3.148863 3.647202 1.787643 1.798837 0.000000 6.503265 3.929768 5.250939 5.851551 6.732516 4.740242 5.783654 6.642232 6.157966 5.917304 5.985380 5.973622 3.444570 7.550812 6.968875 7.693668 2.180813 7.940205 6.492099 1.095514 3.427061 2.186714 6.665162 7.785606 4.788772 5.866291 7.264982 4.887497 6.600040 6.861973 6.302815 6.011080 5.636740 8.339554 7.395608 8.570411 2.528991 8.455573 8.543626 8.173731 5.519527 7.101338 7.119491 0.000000 9.114088 2.089992 5.460894 6.755108 7.562232 4.588717 5.436890 6.771208 7.612663 8.227692 4.734962 4.696215 3.318286 7.399572 5.561220 6.865615 3.856492 10.278324 9.699942 3.429846 1.096593 2.186076 8.043520 8.463124 5.296213 7.223732 8.520614 7.513687 8.907528 5.835051 4.402506 4.508788 3.719278 8.462743 5.433107 7.624478 4.951235 10.958285 10.926790 10.055225 8.987196 10.367255 10.397037 4.353252 0.000000 8.679033 3.426029 6.156155 7.170743 7.983206 5.426116 6.326125 7.446518 7.803161 7.941485 6.179985 5.936990 3.888635 8.136615 6.781438 7.832905 3.437316 10.038983 8.882680 2.195119 2.180842 1.094581 8.143437 9.024737 5.834533 7.450107 8.861485 7.000836 8.614881 7.245954 6.155820 6.017474 5.257359 9.077653 6.834285 8.592923 4.362028 10.617277 10.671252 10.084215 7.972811 9.510931 9.526395 2.544328 2.527286 0.000000 C20H24N2 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 0 268.2273999999999 AuxInfo=1/0/N:11,18,19,16,15,20,22,14,12,17,9,21,10,5,6,8,4,7,13,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:46NN2C3C3CCC3C3CCCC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5s7;s4;s1s9;s6;s7;s2s6;s8;s12;s14s15;s13;s1;s1;s17;s2;s20s21;s5;s5;s6;s9;s9;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3145380 0.2017261 0.1446225 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= 16290 NPrTT= 82344 LenC2= 14380 LenP2D= 44984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.25D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 258 258 258 258 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -884.443887412493 -884.570596771948 -0.126709359455 -884.773380886988 -0.202784115040 -884.774465897629 -0.001085010641 -884.784754898166 -0.010289000537 -884.785569382037 -0.000814483871 -884.785621044292 -0.000051662255 -884.785629128808 -0.000008084517 -884.785831873288 -0.000202744479 -884.785839218856 -0.000007345568 -884.785838032311 0.000001186545 -884.785839419436 -0.000001387125 -884.785839432570 -0.000000013134 -884.785839433759 -0.000000001189 -884.785839433923 -0.000000000164 -884.785839433940 -0.000000000017 -884.785839434 16 8.801195820627e+02 -5.487862529842e+03 2.006181654471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237778 IEndB= 237778 NGot= 402653184 MDV= 402504139 LenX= 402504139 LenY= 402431874 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= 402652452 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= 770000000 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= 1.49D-14 1.00D-09 XBig12= 5.92D+02 1.02D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.91D+02 2.27D+00. 138 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 6.26D-01 6.06D-02. 138 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.56D-04 7.01D-04. 74 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.51D-08 1.31D-05. 6 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.47D-12 1.03D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.12D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 635 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.125 0.879 226.869 4.934 -0.357 169.319 543.367 19.634 382.077 0.530 -6.903 307.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7493.800S 2017-04-26T03:26:24.000+02:00 -13.99466 -13.99140 -9.94369 -9.93507 -9.92406 -9.92235 -9.91550 -9.91347 -9.91202 -9.91094 -9.90910 -9.90357 -9.90168 -9.90037 -9.89854 -9.89841 -9.89682 -9.89409 -9.89255 -9.89132 -9.88684 -9.87114 -0.86339 -0.83707 -0.79259 -0.74191 -0.72986 -0.72143 -0.69061 -0.67733 -0.66015 -0.63748 -0.63198 -0.61414 -0.58838 -0.57894 -0.56779 -0.53589 -0.52415 -0.51691 -0.50469 -0.47244 -0.46295 -0.43573 -0.43074 -0.42853 -0.42624 -0.41235 -0.40676 -0.39799 -0.39062 -0.38768 -0.38568 -0.37736 -0.36556 -0.36373 -0.35519 -0.34849 -0.34732 -0.34577 -0.33212 -0.33108 -0.32622 -0.32238 -0.31507 -0.31150 -0.30357 -0.30137 -0.29569 -0.29179 -0.28290 -0.27435 -0.25598 -0.24429 -0.22776 -0.20839 -0.20038 -0.17908 -0.16185 -0.06005 -0.05066 -0.03977 -0.02326 0.02046 0.06208 0.07370 0.08104 0.09280 0.09635 0.09945 0.10501 0.10793 0.11129 0.11814 0.12475 0.12717 0.13279 0.13380 0.13527 0.14087 0.14353 0.14909 0.15244 0.15627 0.16100 0.16996 0.17375 0.18088 0.18547 0.18937 0.18949 0.19024 0.19556 0.19731 0.20368 0.21319 0.21807 0.22621 0.22768 0.22873 0.22992 0.23315 0.24225 0.24676 0.25134 0.25935 0.26148 0.26993 0.27341 0.28280 0.28440 0.28771 0.29354 0.30225 0.30510 0.31215 0.31624 0.32205 0.32460 0.33034 0.33371 0.33503 0.34693 0.34939 0.35717 0.35921 0.36222 0.36921 0.37512 0.37608 0.38017 0.38502 0.38999 0.39334 0.39840 0.40292 0.41119 0.41561 0.41923 0.42549 0.43373 0.43777 0.44330 0.45021 0.45536 0.46095 0.46843 0.47938 0.48344 0.50106 0.50368 0.51758 0.52033 0.54840 0.55155 0.55780 0.56463 0.56767 0.58459 0.59110 0.60040 0.60979 0.62183 0.62262 0.62848 0.63443 0.66125 0.66408 0.66994 0.69941 0.70245 0.72807 0.74215 0.76244 0.77981 0.79887 0.81198 0.82168 0.83989 0.85788 0.87394 0.87851 0.89936 0.90945 0.92153 0.92491 0.93281 0.93756 0.94144 0.97844 1.00089 1.00188 1.01029 1.02557 1.03179 1.04533 1.06152 1.06388 1.07501 1.09795 1.09870 1.10917 1.11643 1.13307 1.13941 1.15183 1.17095 1.17709 1.19516 1.21445 1.22907 1.24002 1.24728 1.26067 1.28362 1.30363 1.31527 1.34018 1.36580 1.40962 1.42826 1.44285 1.47717 1.48479 1.52302 1.55801 22.32482 22.39527 22.49542 22.50965 22.53066 22.57235 22.59281 22.60039 22.60237 22.61938 22.63298 22.63952 22.66222 22.68891 22.70997 22.72316 22.73585 22.74363 22.81183 22.84390 31.53005 31.56430 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.071690 -0.050188 0.234123 0.233669 -0.697844 -0.300018 0.129366 0.259002 -0.583493 -0.364576 -0.729342 -0.389111 0.180688 -0.429660 -0.275581 -0.239752 -0.323136 -0.623153 -0.615644 -0.187665 -0.374094 -0.182673 0.241530 0.237086 0.214146 0.227404 0.218137 0.220339 0.185166 0.212005 0.245461 0.224233 0.276988 0.237680 0.221512 0.221002 0.236062 0.221467 0.186196 0.238012 0.223965 0.187735 0.223450 0.234343 0.237314 0.229539 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 N N C C C C C C C C C C C C C C C C C C C C -0.071690 -0.050188 0.234123 0.233669 -0.219228 -0.085872 0.129366 0.259002 -0.137951 0.040929 -0.047643 -0.112123 0.180688 -0.191980 -0.054069 -0.018750 -0.087074 0.022521 0.019506 0.046678 -0.136781 0.046867 0.00000 1.04389452e+00 -2.32978147e-01 -7.65411626e-01 2.89124987e+02 8.78919142e-01 2.26868753e+02 4.93426113e+00 -3.57343876e-01 1.69319350e+02 -12.4142 -4.0285 -0.0007 -0.0005 0.0006 9.4004 10.6859 12.4857 24.2655 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 -6.4567 11.3614 24.1786 47.8426 52.3930 58.6664 98.8663 117.1803 149.6711 153.2698 188.1974 197.7349 207.6698 218.0352 231.9631 244.5713 253.3483 258.2872 290.1207 327.7972 349.2627 399.2543 404.4407 423.3739 431.8099 445.6506 466.1275 494.7891 507.3974 539.1368 578.8666 614.5339 625.1787 645.7806 665.9614 698.6486 735.9611 748.0763 773.0013 780.9668 787.0251 801.7622 820.1397 829.1835 874.8325 889.8183 897.2953 918.9201 954.4943 955.8703 959.6588 965.5483 989.2273 997.6860 1012.2055 1017.5167 1026.1296 1034.0060 1040.9229 1042.1668 1055.0193 1072.7902 1082.2057 1089.9870 1103.7889 1113.1123 1121.0778 1135.0493 1163.4525 1165.3106 1170.9885 1176.4350 1208.1336 1214.6884 1221.6861 1250.2105 1264.8203 1279.9095 1288.5949 1290.0472 1300.6965 1302.0444 1315.5488 1335.2527 1341.8904 1362.4551 1389.6309 1399.0790 1410.1979 1418.0486 1418.9032 1439.7026 1449.5871 1453.3226 1457.4701 1461.3716 1464.7589 1467.8576 1473.1386 1474.2647 1475.8275 1479.0959 1486.7917 1561.0242 1581.3431 1585.9313 1614.4120 1618.7609 2824.2479 2843.4827 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