Gaussian 09 GINC-KIMIK2151 CBGUSER 000005760 EM64L-G09RevD.01 14-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 282.1861999999998 0 1 AuxInfo=1/0/N:13,16,22,20,21,18,19,10,9,11,17,7,6,12,8,15,14,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,16.3,17.3,19.1,20.1/rA:43OOO1O1NCCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s5;s2s3s8;s1s4;s2;s15;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28731.inp" -scrdir="/scratch/" chk=000005760.chk nprocshared=12 mem=21GB #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 000005760 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 12 15 14 16 14 15 6 7 13 8 9 23 10 11 24 12 14 25 10 26 27 28 29 12 30 31 32 33 34 35 17 36 37 38 18 19 20 39 21 40 22 41 22 42 43 1.428 1.3591 1.3634 1.4311 1.2237 1.2212 1.477 1.4745 1.4604 1.5487 1.5345 1.0969 1.531 1.5466 1.0961 1.5423 1.5021 1.1011 1.5299 1.0968 1.093 1.0911 1.0971 1.541 1.0941 1.099 1.0981 1.0956 1.0947 1.0956 1.4848 1.0941 1.0933 1.0942 1.3799 1.3798 1.3949 1.0859 1.3949 1.0859 1.3947 1.0861 1.395 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 6 6 7 5 5 5 8 8 9 5 5 5 10 10 11 6 6 6 12 12 14 6 6 6 10 10 26 7 7 7 9 9 28 7 7 7 12 12 30 1 1 1 8 8 11 5 5 5 33 33 34 2 2 3 1 1 4 2 2 2 36 36 37 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 16 7 13 13 8 9 23 9 23 23 10 11 24 11 24 24 12 14 25 14 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 8 11 32 11 32 32 33 34 35 34 35 35 3 8 8 4 17 17 36 37 38 37 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 115.8256 115.4461 102.6376 112.9459 112.9543 105.4545 104.093 112.2796 113.6237 109.6638 111.5038 104.3809 106.6623 112.56 112.5108 111.8993 108.7112 113.2736 111.1629 106.3018 111.7927 107.9824 105.8396 104.73 110.3465 113.8782 109.2255 111.728 106.9116 104.5222 113.3641 110.265 112.9224 109.0575 106.6952 113.4434 108.2201 107.6278 113.3375 107.787 106.0176 110.3869 109.1953 107.4177 111.4381 108.8576 109.4547 109.9817 114.0364 110.0055 107.9539 106.6026 107.9672 126.4102 109.5393 124.0505 126.2024 110.5395 123.2581 110.2665 108.1153 110.2075 108.7346 110.7258 108.7237 118.8947 118.9049 122.2004 118.9004 121.7657 119.3335 118.8962 122.5459 118.5526 119.9992 120.006 119.9947 120.0008 120.024 119.975 120.003 120.0014 119.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 D121 D122 D123 D124 D125 15 15 15 12 12 16 16 14 14 14 7 7 7 13 13 13 6 6 6 13 13 13 6 6 6 7 7 7 5 5 5 9 9 9 23 23 23 5 5 5 8 8 8 23 23 23 5 5 5 11 11 11 24 24 24 5 5 5 10 10 10 24 24 24 6 6 6 14 14 14 25 25 25 6 6 12 12 25 25 6 6 6 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 1 1 4 4 15 15 19 19 15 15 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 42 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 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 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 12 15 15 14 14 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 11 32 4 17 3 8 36 37 38 8 9 23 8 9 23 10 11 24 10 11 24 33 34 35 33 34 35 12 14 25 12 14 25 12 14 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 12 30 31 12 30 31 12 30 31 1 11 32 1 11 32 1 11 32 2 3 2 3 2 3 7 28 29 7 28 29 7 28 29 1 8 32 1 8 32 1 8 32 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43 -179.0954 58.0673 -60.5421 30.0083 -149.9393 0.0038 179.9754 -61.1247 -179.8776 61.4166 77.1976 -42.675 -163.4248 -160.8681 79.2594 -41.4904 42.9222 -76.3727 164.4873 -79.0064 161.6986 42.5586 63.5897 -57.83 -179.2848 179.5229 58.1031 -63.3517 -59.2236 173.9155 59.197 54.146 -72.7148 172.5666 179.6784 52.8176 -61.901 25.8549 -91.5727 148.1984 -88.3298 154.2426 34.0138 147.1233 29.6957 -90.5332 -26.2066 -149.5857 90.8705 89.0505 -34.3286 -153.8724 -148.2074 88.4134 -31.1304 56.8833 -176.4383 -62.2708 -56.9875 69.6909 -176.1415 178.4966 -54.825 59.3425 -82.6463 38.8712 159.6835 43.882 165.3995 -73.7882 159.9109 -78.5716 42.2407 -175.9019 4.0704 56.4297 -123.598 -60.8959 119.0764 0.1596 123.8237 -117.7465 118.3518 -117.9841 0.4456 -123.574 0.0901 118.5199 84.7101 -37.4973 -157.9593 -39.2252 -161.4326 78.1053 -156.2272 81.5654 -38.8966 149.9444 -30.078 -30.005 149.9726 179.9855 -0.2641 0.0087 179.7591 -179.9841 -0.8373 -0.0073 179.1395 -0.0051 179.9432 -179.7616 0.1867 0.0022 179.827 -179.179 0.6458 0.0003 -179.9702 -179.948 0.0815 0.0012 179.9716 -179.8237 0.1467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 13722 LenP2D= 43827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.37D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00422 0.00494 0.00660 0.00892 0.01048 0.01131 0.01273 0.01823 0.01913 0.01977 0.02156 0.02157 0.02157 0.02162 0.02176 0.02204 0.02245 0.02261 0.02329 0.02421 0.02648 0.02964 0.03542 0.03840 0.04169 0.04218 0.04623 0.04882 0.05014 0.05201 0.05347 0.05476 0.05669 0.05932 0.06031 0.06097 0.06157 0.06846 0.06943 0.06948 0.06989 0.07226 0.07643 0.08269 0.08378 0.08412 0.09433 0.09851 0.10257 0.10746 0.11488 0.11988 0.15102 0.15961 0.15984 0.15995 0.16000 0.16001 0.16002 0.16021 0.16042 0.16058 0.16091 0.16239 0.17024 0.17757 0.18814 0.21997 0.22007 0.23552 0.23835 0.24502 0.24737 0.24973 0.25114 0.25543 0.25896 0.26225 0.26337 0.26755 0.28133 0.28845 0.29520 0.30229 0.31707 0.32041 0.32542 0.33480 0.33821 0.33915 0.33988 0.34045 0.34082 0.34101 0.34185 0.34202 0.34270 0.34335 0.34361 0.34461 0.34500 0.34592 0.34739 0.35203 0.35263 0.35274 0.35289 0.35384 0.35892 0.37670 0.40740 0.41835 0.42513 0.43637 0.46493 0.46734 0.48815 0.49865 0.52038 0.53407 0.91271 0.94300 RFO step: Lambda=-6.98637594D-08. 1 2 3 0.00143136 0.00000129 0.00000000 0.00000069 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.84724 2.64249 2.64030 2.80198 2.36545 2.37535 2.83561 2.84126 2.80003 2.93582 2.96169 2.08392 2.96838 2.92400 2.08702 2.93145 2.87976 2.09540 2.95645 2.08681 2.07879 2.08334 2.08781 2.92022 2.08793 2.09023 2.08480 2.08717 2.10880 2.08731 2.82150 2.08446 2.07632 2.08440 2.68234 2.68252 2.66396 2.06942 2.66639 2.06672 2.67545 2.06987 2.67463 2.06990 2.07087 2.02931 2.02064 1.76457 1.98423 1.98685 1.84247 1.83997 1.92775 1.99113 1.89859 1.95941 1.83681 1.86751 1.91599 1.97146 1.96421 1.90399 1.97568 1.96945 1.85071 1.94889 1.83754 1.87037 1.81421 1.91600 1.94815 1.94126 1.96930 1.87536 1.81349 1.94900 1.92704 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0.00012 0.00002 -0.00014 0.00131 0.00131 0.00143 0.00015 0.00020 0.00015 0.00016 0.00021 0.00016 0.00014 0.00022 0.00005 0.00019 0.00027 0.00010 0.00009 0.00004 0.00005 0.00011 0.00005 0.00007 -0.00043 -0.00060 -0.00049 -0.00049 -0.00066 -0.00055 -0.00041 -0.00058 -0.00047 -0.00043 -0.00051 -0.00063 -0.00028 -0.00036 -0.00048 -0.00038 -0.00046 -0.00058 -0.00038 -0.00040 -0.00040 -0.00030 -0.00033 -0.00033 -0.00038 -0.00040 -0.00040 -0.00040 -0.00033 -0.00042 -0.00036 -0.00030 -0.00039 -0.00023 -0.00016 -0.00025 0.00029 0.00032 0.00017 0.00035 0.00038 0.00023 0.00057 0.00061 0.00045 -0.00070 -0.00086 -0.00068 -0.00084 -0.00097 -0.00113 0.00049 0.00059 0.00052 0.00062 0.00073 0.00066 0.00047 0.00057 0.00050 0.00015 0.00008 0.00004 0.00013 0.00006 0.00002 0.00027 0.00019 0.00016 -0.00069 -0.00068 -0.00046 -0.00045 -0.00001 -0.00003 -0.00002 -0.00005 -0.00009 -0.00016 -0.00008 -0.00014 0.00010 0.00013 0.00012 0.00016 0.00010 0.00017 0.00017 0.00024 -0.00007 -0.00007 -0.00011 -0.00011 -0.00003 -0.00003 -0.00010 -0.00010 2.84716 2.64237 2.64017 2.80206 2.36546 2.37536 2.83553 2.84129 2.80002 2.93594 2.96167 2.08389 2.96826 2.92400 2.08698 2.93138 2.87963 2.09541 2.95644 2.08676 2.07879 2.08332 2.08784 2.92013 2.08794 2.09024 2.08479 2.08716 2.10875 2.08731 2.82153 2.08442 2.07632 2.08438 2.68229 2.68251 2.66395 2.06941 2.66640 2.06671 2.67545 2.06986 2.67462 2.06990 2.07086 2.02907 2.02060 1.76461 1.98416 1.98687 1.84233 1.84000 1.92777 1.99114 1.89865 1.95944 1.83676 1.86765 1.91605 1.97135 1.96413 1.90403 1.97553 1.96945 1.85047 1.94910 1.83767 1.87040 1.81427 1.91609 1.94825 1.94127 1.96906 1.87537 1.81346 1.94910 1.92703 1.95456 1.94042 1.87995 1.97709 1.94383 1.88363 1.90181 1.87944 1.87410 1.85715 1.93202 1.85187 1.96419 1.93024 1.92407 1.90412 2.00318 1.90279 1.88423 1.88142 1.88452 2.14363 1.92877 2.21035 2.14727 1.95407 2.18184 1.92438 1.82861 1.92150 1.94236 1.90606 1.94006 2.05762 2.13290 2.09265 2.09545 2.06870 2.11903 2.09140 2.08433 2.10745 2.09445 2.09333 2.09540 2.09759 2.09106 2.09453 2.09483 2.09423 2.09413 -2.62811 1.51573 -0.57179 -0.05885 3.08154 0.04150 -3.12967 -1.05033 3.14127 1.05388 1.35410 -0.75915 -2.87965 -2.79277 1.37717 -0.74333 0.75753 -1.34376 2.87533 -1.37691 2.80499 0.74089 1.10537 -1.01129 -3.12733 3.11374 0.99708 -1.11895 -1.02854 3.01963 0.97739 0.98326 -1.25176 2.98919 -3.09752 0.95065 -1.09159 0.46800 -1.61008 2.59544 -1.54517 2.65993 0.58228 2.56780 0.48972 -1.58794 -0.46596 -2.57595 1.61603 1.56555 -0.54444 -2.63564 -2.55208 1.62111 -0.47009 0.98801 3.13914 -1.09111 -1.02509 1.12604 -3.10421 3.05992 -1.07214 0.98080 -1.47136 0.64758 2.80808 0.77418 2.89312 -1.22957 2.79826 -1.36599 0.79451 -3.08638 0.02424 0.94804 -2.22452 -1.05596 2.05465 -0.00033 2.10599 -2.07316 2.06046 -2.11640 -0.01237 -2.11390 -0.00757 2.09647 1.45195 -0.62375 -2.78767 -0.72215 -2.79784 1.32142 -2.74971 1.45778 -0.70614 3.11539 -0.03273 -0.02743 3.10763 3.13544 -0.00411 0.00022 -3.13933 -3.13472 0.00286 0.00022 3.13780 -0.00030 -3.14158 3.13919 -0.00209 -0.00057 3.13980 -3.13809 0.00227 -0.00005 -3.14103 3.14123 0.00024 0.00048 3.14147 -3.13988 0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000011 0.008777 0.001431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.496312e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 12 15 14 16 14 15 6 7 13 8 9 23 10 11 24 12 14 25 10 26 27 28 29 12 30 31 32 33 34 35 17 36 37 38 18 19 20 39 21 40 22 41 22 42 43 1.5067 1.3983 1.3972 1.4827 1.2517 1.257 1.5005 1.5035 1.4817 1.5536 1.5673 1.1028 1.5708 1.5473 1.1044 1.5513 1.5239 1.1088 1.5645 1.1043 1.1 1.1025 1.1048 1.5453 1.1049 1.1061 1.1032 1.1045 1.1159 1.1046 1.4931 1.103 1.0987 1.103 1.4194 1.4195 1.4097 1.0951 1.411 1.0937 1.4158 1.0953 1.4154 1.0953 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 6 6 7 5 5 5 8 8 9 5 5 5 10 10 11 6 6 6 12 12 14 6 6 6 10 10 26 7 7 7 9 9 28 7 7 7 12 12 30 1 1 1 8 8 11 5 5 5 33 33 34 2 2 3 1 1 4 2 2 2 36 36 37 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 16 7 13 13 8 9 23 9 23 23 10 11 24 11 24 24 12 14 25 14 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 8 11 32 11 32 32 33 34 35 34 35 35 3 8 8 4 17 17 36 37 38 37 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 116.2707 115.7743 101.1022 113.6881 113.8381 105.5658 105.4227 110.4518 114.0836 108.7813 112.2662 105.2417 107.0007 109.7783 112.9564 112.5407 109.0903 113.1983 112.8414 106.0378 111.6631 105.2832 107.1641 103.9466 109.7789 111.6207 111.2263 112.8326 107.4504 103.9054 111.6693 110.4114 111.9883 111.1783 107.7163 113.2767 111.3752 107.9179 108.9626 107.6871 107.3843 106.4046 110.6983 106.1024 112.5365 110.588 110.2538 109.0935 114.7739 109.0226 107.9588 107.8011 107.9753 122.8182 110.5004 126.6571 123.0326 111.9492 125.0181 110.2591 104.7727 110.0995 111.2884 109.2003 111.1608 117.8889 122.211 119.899 120.0607 118.5256 121.4136 119.8285 119.4208 120.7503 120.0031 119.9374 120.0596 120.1836 119.8061 120.0102 120.0251 119.9887 119.9862 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 D120 D121 D122 D123 D124 15 15 15 12 12 16 16 14 14 14 7 7 7 13 13 13 6 6 6 13 13 13 6 6 6 7 7 7 5 5 5 9 9 9 23 23 23 5 5 5 8 8 8 23 23 23 5 5 5 11 11 11 24 24 24 5 5 5 10 10 10 24 24 24 6 6 6 14 14 14 25 25 25 6 6 12 12 25 25 6 6 6 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 1 1 4 4 15 15 19 19 15 15 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 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 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 12 15 15 14 14 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 11 32 4 17 3 8 36 37 38 8 9 23 8 9 23 10 11 24 10 11 24 33 34 35 33 34 35 12 14 25 12 14 25 12 14 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 12 30 31 12 30 31 12 30 31 1 11 32 1 11 32 1 11 32 2 3 2 3 2 3 7 28 29 7 28 29 7 28 29 1 8 32 1 8 32 1 8 32 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 -150.4941 86.9353 -32.685 -3.3657 176.5529 2.3762 -179.3087 -60.2542 179.9068 60.3005 77.5752 -43.5076 -165.0002 -160.0234 78.8937 -42.5988 43.3952 -77.0045 164.7411 -78.9019 160.6984 42.444 63.3275 -57.945 -179.1858 178.3982 57.1257 -64.1151 -58.9062 173.0465 56.0285 56.3646 -71.6827 171.2993 -177.4514 54.5014 -62.5166 26.8392 -92.2218 148.7443 -88.5155 152.4235 33.3896 147.1461 28.0851 -90.9488 -26.676 -147.568 92.6147 89.7168 -31.1752 -150.9926 -146.2018 92.9062 -26.9111 56.6317 179.8784 -62.4918 -58.7126 64.5342 -177.836 175.3335 -61.4198 56.21 -84.3193 37.085 160.8815 44.3373 165.7415 -70.4619 160.2955 -78.3002 45.4963 -176.7968 1.4381 54.3576 -127.4074 -60.447 117.788 -0.047 120.6305 -118.8129 118.0198 -121.3027 -0.7461 -121.144 -0.4665 120.0901 83.1819 -35.7423 -159.7241 -41.3834 -160.3076 75.7106 -157.562 83.5138 -40.468 178.5381 -1.8368 -1.5453 178.0799 179.6478 -0.2337 0.0137 -179.8679 -179.6009 0.173 0.0169 179.7908 -0.0229 -180.007 179.8552 -0.1289 -0.0384 179.8872 -179.8091 0.1165 0.0015 -179.964 179.9856 0.0201 0.0293 179.9948 -179.8962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.1861999999998 AuxInfo=1/0/N:13,16,22,20,21,18,19,10,9,11,17,7,6,12,8,15,14,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,16.3,17.3,19.1,20.1/rA:43OOO1O1NCCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s5;s2s3s8;s1s4;s2;s15;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.111453 0.000000 3.481136 2.310209 0.000000 2.301982 4.574172 5.649655 0.000000 3.832660 4.743929 4.224342 5.340783 0.000000 3.218599 3.711469 2.781213 5.197980 1.476984 0.000000 3.220820 5.082486 4.771608 4.376135 1.474454 2.303998 0.000000 2.439714 2.342051 2.410843 4.273218 2.408081 1.548659 2.870589 0.000000 3.032073 4.413754 3.098925 5.103499 2.374872 1.534528 2.420612 2.580262 0.000000 3.038195 5.245280 4.427889 4.566746 2.374746 2.426776 1.531031 3.248485 1.529902 0.000000 2.420864 4.337361 4.729191 3.075144 2.423547 2.878954 1.546571 2.547675 3.232417 2.559109 0.000000 1.427952 2.840999 3.507516 2.780776 2.912165 2.581591 2.581231 1.542319 3.056149 3.059375 1.540968 0.000000 5.165628 6.014717 5.132973 6.697431 1.460447 2.448734 2.446739 3.725154 3.022294 3.020668 3.738273 4.359415 0.000000 2.791466 1.363439 1.223703 4.772485 3.758653 2.516800 4.224726 1.502099 3.176521 4.213874 3.868745 2.520953 4.914558 0.000000 1.359068 4.158460 4.787579 1.221240 4.795384 4.442227 3.853251 3.696356 4.109252 3.697898 2.848709 2.361560 6.103069 4.088456 0.000000 4.141412 1.431070 2.722074 5.514391 6.053008 4.877699 6.410148 3.672362 5.409583 6.386000 5.706502 4.179774 7.246103 2.362968 5.071545 0.000000 2.338292 5.214653 5.372020 2.384288 5.567072 5.144165 4.498171 4.722800 4.366576 3.868769 3.894822 3.597097 6.697932 4.966691 1.484778 5.934283 0.000000 3.556552 6.510281 6.715477 2.885345 6.383390 6.198473 5.118287 5.879402 5.362216 4.546961 4.557354 4.628565 7.419766 6.281759 2.467509 7.263833 1.379877 0.000000 2.706936 5.165575 4.872791 3.549447 5.849141 5.132291 4.989988 4.857535 4.139070 4.026556 4.657987 4.105776 6.877916 4.775908 2.467586 5.655603 1.379815 2.416016 0.000000 4.682802 7.587009 7.520337 4.259309 7.358036 7.114989 6.093988 6.968891 6.056613 5.269670 5.768522 5.849675 8.251561 7.267104 3.746623 8.219594 2.389634 1.394921 2.789819 0.000000 4.075102 6.470047 5.933107 4.734350 6.899633 6.208224 5.986584 6.131326 5.006086 4.827769 5.848280 5.445341 7.767925 6.013251 3.746573 6.839870 2.389477 2.789671 1.394861 2.415942 0.000000 4.889473 7.569771 7.183866 5.018484 7.587410 7.119228 6.477435 7.076582 5.902236 5.393087 6.323875 6.191296 8.410213 7.152633 4.243900 8.035681 2.759122 2.415854 2.416073 1.394677 1.394969 0.000000 4.144912 3.958843 2.661622 6.201436 2.147853 1.096946 3.287541 2.178285 2.189094 3.343037 3.925522 3.519675 2.618497 2.707808 5.432716 4.955845 6.103769 7.210020 5.939228 8.070823 6.959022 7.959901 0.000000 4.141182 6.116407 5.856533 4.907990 2.148383 3.291365 1.096107 3.909504 3.344664 2.190284 2.163554 3.509622 2.627117 5.304527 4.537294 7.468574 5.091995 5.458752 5.713919 6.379346 6.598959 6.897050 4.174584 0.000000 3.344304 2.559390 3.063184 4.826247 2.582823 2.137289 3.330786 1.101078 3.486280 4.061989 2.922190 2.153992 3.817323 2.090821 4.478229 3.905679 5.650324 6.748349 5.896338 7.910293 7.197127 8.105643 2.472735 4.227712 0.000000 4.095743 5.252770 3.573759 6.166025 2.892838 2.174421 3.146823 3.483200 1.096789 2.156066 4.213777 4.134965 3.016810 3.933696 5.139118 6.132121 5.228198 6.154654 4.838496 6.680435 5.491765 6.385012 2.376710 3.886874 4.280733 0.000000 2.610761 4.008083 2.614159 4.813951 3.308249 2.215258 3.204264 2.721862 1.093022 2.184813 3.632004 3.072795 4.096346 2.846177 3.700753 4.814832 3.809055 4.945738 3.328588 5.577106 4.209887 5.266475 2.778403 4.178812 3.774072 1.759290 0.000000 2.636259 5.340619 4.723612 3.907516 3.307440 3.220557 2.204421 3.667517 2.198039 1.091088 2.685758 3.086403 4.090671 4.469610 2.972697 6.405792 2.879787 3.480721 3.126260 4.181370 3.891213 4.358510 4.191226 2.758648 4.579134 2.902244 2.359525 0.000000 4.104481 6.276968 5.242218 5.514843 2.886104 3.146659 2.170543 4.223996 2.154141 1.097101 3.465055 4.137776 3.005922 5.171246 4.660217 7.385728 4.621048 5.104635 4.702879 5.621050 5.258870 5.691678 3.873431 2.383969 4.968030 2.249297 2.892831 1.755525 0.000000 2.588704 5.028794 5.501019 2.521837 3.368697 3.824754 2.155684 3.499459 3.846208 2.860917 1.094069 2.215247 4.551458 4.670393 2.464669 6.324071 3.370020 3.756319 4.374791 4.995103 5.475308 5.734505 4.906005 2.435896 3.954593 4.813130 4.118860 2.611861 3.666674 0.000000 3.316843 4.649318 5.317744 3.612126 2.648678 3.387615 2.151561 2.944657 4.082466 3.483209 1.099031 2.148757 3.883482 4.341425 3.684959 6.065939 4.862152 5.444793 5.697672 6.706509 6.913318 7.351883 4.302912 2.458334 2.903030 5.001027 4.576398 3.738400 4.279433 1.751694 0.000000 2.045354 2.659887 4.022077 2.599220 3.742544 3.488855 3.488423 2.163156 4.128000 4.130599 2.169663 1.098056 5.201500 2.870936 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8.6039 -13.1922 5.5393 -7.3610 1.6119 65.8354 -62.8618 -9.1561 -26.2903 12.5135 -16.2949 18.9117 11.8585 4.8867 23.0688 -4647.7196 -2152.8158 -1218.9209 181.0663 -39.5656 103.0376 8.2783 -96.5483 15.7278 -1205.4767 -1008.1258 -623.0962 -3.5189 11.3779 -12.6390 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:13,16,22,20,21,18,19,10,9,11,17,7,6,12,8,15,14,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,16.3,17.3,19.1,20.1/rA:43OOO1O1NCCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s5;s2s3s8;s1s4;s2;s15;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.097854 0.000000 3.494217 2.326958 0.000000 2.334882 4.151410 5.469630 0.000000 3.899847 4.826405 4.364268 5.535627 0.000000 3.228181 3.788024 2.906074 5.255884 1.500542 0.000000 3.280784 5.143588 4.906965 4.681898 1.503532 2.319722 0.000000 2.448816 2.401197 2.483311 4.183580 2.432350 1.553569 2.887395 0.000000 3.048987 4.507624 3.245257 5.278282 2.441056 1.567257 2.469047 2.618594 0.000000 3.085155 5.336932 4.590112 4.899491 2.443313 2.466951 1.570797 3.294405 1.564488 0.000000 2.510775 4.387299 4.845582 3.336098 2.452594 2.901250 1.547316 2.575251 3.289186 2.599527 0.000000 1.506695 2.877315 3.596295 2.767335 2.929959 2.592030 2.583014 1.551254 3.111851 3.106603 1.545313 0.000000 5.253477 6.123629 5.301623 6.960556 1.481714 2.496721 2.501367 3.769836 3.105993 3.109634 3.786654 4.400905 0.000000 2.759496 1.397187 1.251744 4.515603 3.818810 2.563959 4.270741 1.523903 3.242056 4.286706 3.909504 2.544400 5.000817 0.000000 1.398346 3.746874 4.608943 1.256983 5.131627 4.604497 4.311379 3.688813 4.375496 4.167797 3.256794 2.467908 6.507930 3.846937 0.000000 4.148327 1.482745 2.735490 5.046819 6.187508 5.002204 6.519675 3.776987 5.539613 6.517236 5.803276 4.266485 7.409008 2.439735 4.575488 0.000000 2.396963 4.561536 5.059713 2.441962 6.214796 5.509156 5.359438 4.771688 4.930857 4.816248 4.556086 3.789495 7.488910 4.613149 1.493071 5.019060 0.000000 3.700031 5.626532 6.371402 2.887280 7.500787 6.883909 6.548675 6.066633 6.322636 6.075812 5.618091 4.958769 8.794235 5.890421 2.495338 5.929605 1.419434 0.000000 2.774365 4.765524 4.615120 3.714934 6.264310 5.347806 5.538413 4.887468 4.492032 4.642662 5.091567 4.277982 7.388798 4.524885 2.550263 5.057153 1.419531 2.457364 0.000000 4.847709 6.656005 7.155239 4.296113 8.623338 7.908462 7.671907 7.199183 7.169677 6.991995 6.884465 6.215879 9.845596 6.870189 3.798044 6.739877 2.450861 1.409707 2.833198 0.000000 4.185294 5.947216 5.651340 4.889411 7.575209 6.617886 6.832135 6.240150 5.625704 5.793203 6.463197 5.688828 8.616730 5.744900 3.833665 5.987717 2.449187 2.828923 1.410991 2.452149 0.000000 5.042558 6.795389 6.847206 5.124061 8.657514 7.795633 7.796167 7.274591 6.874422 6.872330 7.247492 6.522708 9.768467 6.809686 4.321007 6.766596 2.828685 2.446989 2.449947 1.415787 1.415352 0.000000 4.152258 4.039731 2.786759 6.207793 2.150373 1.102762 3.304804 2.175505 2.232068 3.395616 3.944434 3.527901 2.645905 2.758680 5.535207 5.090981 6.369980 7.763073 6.083879 8.732393 7.283838 8.524950 0.000000 4.234304 6.179694 5.996300 5.326866 2.145713 3.300481 1.104403 3.926460 3.396886 2.239897 2.175245 3.521907 2.639907 5.353307 5.102713 7.582514 6.146535 7.233616 6.393445 8.355493 7.641808 8.536906 4.177055 0.000000 3.360460 2.635356 3.142411 4.684784 2.573491 2.143582 3.319185 1.108839 3.527714 4.096683 2.914668 2.131364 3.830656 2.132870 4.443768 4.037132 5.658147 6.871621 5.907936 8.072117 7.271341 8.247114 2.470787 4.203819 0.000000 4.116895 5.339701 3.703843 6.366357 2.960459 2.201606 3.216082 3.512042 1.104293 2.217675 4.281805 4.191903 3.109585 3.988929 5.423002 6.253644 5.842948 7.229473 5.219565 7.962322 6.199192 7.516474 2.411217 3.961605 4.314252 0.000000 2.592474 4.059143 2.712525 4.911043 3.360356 2.221913 3.250116 2.725700 1.100049 2.234586 3.680668 3.115576 4.176407 2.867374 3.848927 4.897981 4.168414 5.576858 3.557307 6.326791 4.649423 5.941248 2.799290 4.242318 3.786300 1.777116 0.000000 2.641047 5.377221 4.846492 4.249965 3.360767 3.238693 2.227485 3.675441 2.225894 1.102455 2.691710 3.094646 4.182996 4.497979 3.460237 6.479058 3.941974 5.123673 3.830052 6.000703 4.944712 5.926329 4.229032 2.821717 4.575853 2.974658 2.404158 0.000000 4.155270 6.392485 5.444080 5.889603 2.973648 3.219839 2.213266 4.290406 2.217467 1.104824 3.497744 4.188730 3.127247 5.273444 5.166531 7.544108 5.690118 6.895356 5.406560 7.711251 6.417956 7.503565 3.969172 2.427117 5.023038 2.363478 2.975060 1.782509 0.000000 2.608976 5.003602 5.565721 2.865980 3.434379 3.843379 2.204805 3.494058 3.889010 2.904860 1.104883 2.172186 4.653546 4.654835 2.923458 6.334453 4.141420 5.027556 4.842521 6.290774 6.144488 6.770189 4.926462 2.542082 3.929470 4.884252 4.138846 2.604663 3.711230 0.000000 3.416093 4.711037 5.441147 3.819775 2.681995 3.428257 2.161190 2.992069 4.154922 3.534603 1.106101 2.156402 3.929224 4.397026 4.030393 6.176452 5.434891 6.398981 6.087256 7.727179 7.472063 8.196493 4.333526 2.456077 2.911875 5.081940 4.635146 3.753615 4.322402 1.781716 0.000000 2.099833 2.677524 4.085904 2.385565 3.783714 3.521501 3.506628 2.197067 4.190304 4.182009 2.187568 1.103227 5.263355 2.890126 2.524134 4.034901 3.956531 4.922688 4.702104 6.256001 6.084361 6.749394 4.334100 4.318842 2.375195 5.260232 4.111466 4.085883 5.253195 2.618438 2.375850 0.000000 5.847906 6.181196 5.258652 7.615892 2.118019 2.769867 3.443270 3.989988 3.648606 4.017995 4.550543 4.921946 1.104481 5.056854 7.156830 7.387757 8.149415 9.490124 7.998964 10.540533 9.224305 10.423565 2.475164 3.683962 3.866841 3.520671 4.642952 5.092672 4.094646 5.516830 4.586903 5.700876 0.000000 5.452517 6.604701 5.466042 7.320358 2.196935 2.819681 2.818414 4.285465 2.861652 2.861236 4.288252 4.881992 1.115929 5.366423 6.719701 7.803891 7.517648 8.839256 7.244103 9.775589 8.364698 9.566002 2.950289 2.935590 4.580629 2.545980 3.949002 3.953006 2.556073 5.016183 4.653348 5.860249 1.795892 0.000000 5.874984 6.894666 6.302551 7.325220 2.117173 3.438627 2.779823 4.525770 4.020401 3.662093 4.009872 4.919806 1.104558 5.879568 7.019638 8.249883 8.078709 9.312255 8.105890 10.412677 9.352375 10.432388 3.687417 2.476140 4.457535 4.084248 5.094687 4.663933 3.551885 4.778244 3.945643 5.693969 1.784893 1.796142 0.000000 4.957778 2.132584 2.707720 6.068178 6.429811 5.185604 6.982408 4.137751 5.826446 6.977832 6.435658 4.945195 7.512457 2.733828 5.556302 1.103048 5.995283 6.965618 5.880666 7.722782 6.762044 7.632843 5.035406 8.049957 4.277668 6.393478 5.252385 7.080124 7.947226 7.087457 6.762604 4.806762 7.333968 7.905977 8.404114 0.000000 4.659415 2.058296 3.799887 5.052910 6.878885 5.826095 7.138069 4.457596 6.431810 7.268840 6.227847 4.711279 8.169660 3.317261 4.819805 1.098741 5.302726 6.004692 5.570357 6.841923 6.464265 7.049299 5.983290 8.157065 4.570295 7.218910 5.814323 7.160971 8.333088 6.680065 6.487465 4.228266 8.167942 8.645043 8.934292 1.817686 0.000000 3.987441 2.130555 2.735180 4.989933 6.485418 5.204741 6.662371 4.127780 5.426150 6.410831 6.013639 4.485529 7.690046 2.731700 4.322906 1.103018 4.445462 5.335559 4.288723 5.978555 5.067446 5.861528 5.361566 7.746222 4.637585 6.104875 4.610291 6.248329 7.405918 6.425454 6.556308 4.401740 7.757288 7.942328 8.575720 1.798229 1.816278 0.000000 4.036988 5.850517 6.923197 2.541664 7.727250 7.259327 6.735713 6.318963 6.868889 6.497633 5.621528 5.058861 9.075294 6.271775 2.664887 6.239534 2.167633 1.095090 3.439565 2.189919 3.923739 3.449073 8.181204 7.342348 6.995236 7.847212 6.229310 5.569256 7.348421 4.948654 6.255747 4.827186 9.785992 9.227250 9.499002 7.321035 6.155783 5.799864 0.000000 2.414189 4.309589 3.742248 4.025060 5.466912 4.440735 4.899698 4.159876 3.519560 3.906130 4.671865 3.827344 6.516195 3.791701 2.770101 4.703403 2.176325 3.444503 1.093663 3.926799 2.182891 3.445581 5.108012 5.823247 5.234478 4.191489 2.522489 3.270336 4.672267 4.628457 5.698341 4.439796 7.070933 6.331312 7.308189 5.396291 5.396887 3.991646 4.333917 0.000000 5.824182 7.547400 8.189241 4.957022 9.604986 8.943119 8.606381 8.181969 8.233135 7.985335 7.746909 7.128444 10.845314 7.864012 4.668967 7.577003 3.443416 2.174438 3.928524 1.095328 3.444832 2.181224 9.784541 9.236842 9.009633 9.037819 7.410610 6.969036 8.686805 7.079883 8.531646 7.073788 11.560081 10.794973 11.369146 8.581330 7.564805 6.837973 2.527150 5.022125 0.000000 4.828229 6.412091 5.735696 5.851820 7.883605 6.836094 7.244164 6.639783 5.722701 6.049020 7.074727 6.300104 8.797233 6.054904 4.720737 6.357861 3.441584 3.924265 2.174197 3.444581 1.095345 2.180316 7.388488 8.067492 7.706092 6.115622 4.718485 5.298733 6.562150 6.849111 8.119309 6.803397 9.354270 8.434886 9.596940 6.996113 6.950090 5.375680 5.019069 2.514662 4.349753 0.000000 6.111586 7.765420 7.708655 6.198372 9.660424 8.766589 8.803315 8.300416 7.774491 7.799860 8.314668 7.600262 10.721915 7.770936 5.416791 7.619755 3.924542 3.439375 3.441801 2.180900 2.180483 1.095857 9.455369 9.527670 9.287528 8.333895 6.821872 6.856182 8.358889 7.826220 9.277228 7.838208 11.371396 10.457577 11.402238 8.437963 7.895954 6.656336 4.357535 4.351352 2.512178 2.510895 0.000000 0.4340837 0.1917320 0.1692259 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= 255 256 256 256 256 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 13547 LenP2D= 42933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.03D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 256 256 256 256 256 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1014.29488361618 -1014.43252114246 -0.137637526279 -1014.53684934108 -0.104328198618 -1013.85211241623 0.684736924847 -1014.66161789636 -0.809505480122 -1014.70480285111 -0.043184954755 -1014.72427869017 -0.019475839059 -1014.72479552980 -0.000516839625 -1014.72480921925 -0.000013689458 -1014.72481870041 -0.000009481156 -1014.72523619450 -0.000417494095 -1014.72523677969 -0.000000585187 -1014.72523647812 0.000000301566 -1014.72523704306 -0.000000564939 -1014.72523706545 -0.000000022383 -1014.72523706696 -0.000000001513 -1014.72523706715 -0.000000000191 -1014.72523706714 0.000000000007 -1014.72523706716 -0.000000000021 -1014.72523707 19 1.011415670756e+03 -6.243222373259e+03 2.280054609484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602846707. IVT= 229284 IEndB= 229284 NGot= 2818572288 MDV= 2224821174 LenX= 2224821174 LenY= 2224752089 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22289071e-01 3.07395258e-01 -5.51652219e-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 8 8 8 8 7 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 -0.000562427 -0.006017357 -0.031681023 -0.001081080 -0.001034733 0.018183665 -0.002939493 -0.016254918 -0.041122207 -0.004744525 -0.001159107 0.050575243 -0.019547468 0.007915678 0.008583435 0.000814656 -0.008422228 0.005958000 0.004096730 -0.008629910 0.013720296 -0.001820219 0.005476466 -0.006134788 0.008848474 -0.006282913 -0.016423806 0.013712275 0.010841315 -0.007639190 -0.009406236 0.012018532 0.001670380 -0.026264924 0.008242074 0.025871150 -0.009104075 0.003881464 0.003011306 0.004898381 0.025785692 0.024662688 0.030476193 -0.002424566 -0.030251908 0.001461283 -0.024443704 -0.003898594 -0.028289931 -0.010479929 0.017305145 0.019253304 0.011726226 0.011026571 0.001688584 -0.008594452 -0.027778317 0.009319827 0.007216921 0.005123527 -0.000321099 -0.005257618 -0.011552874 0.010355438 0.002519267 -0.008118531 -0.004301714 -0.000023888 0.001146394 -0.004001938 0.004354653 0.002654124 -0.000304891 0.002769619 0.006277015 -0.003112908 -0.000683812 -0.005483784 -0.000341805 -0.005155749 -0.001194179 0.006260804 -0.002444577 0.001723523 0.002227596 0.006288801 -0.000633185 0.006884184 -0.004981488 0.002815215 -0.003580197 0.000973550 0.002655696 -0.001892670 -0.002291930 0.004732121 -0.005303165 -0.002475416 -0.002125322 0.005618639 0.005069323 -0.011355665 0.000634122 0.004566578 0.004238060 -0.003293166 -0.001833896 -0.006701114 0.000328963 0.000159261 0.006320051 0.002882311 -0.001516737 -0.006757298 -0.003295306 -0.000760042 0.006335514 -0.006502789 -0.001125049 0.002051207 0.004886955 0.003558667 0.002119070 0.000082999 -0.002359958 -0.005897015 0.005280310 0.001289891 -0.004010596 0.050575243 0.011620627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.75918423279 -1014.75922225490 -0.000038022116 -1014.75922192010 0.000000334803 -1014.75922245262 -0.000000532522 -1014.75922257659 -0.000000123963 -1014.75922258595 -0.000000009361 -1014.75922258636 -0.000000000415 -1014.75922258642 -0.000000000062 -1014.75922258641 0.000000000016 -1014.75922259 9 1.009809882210e+03 -6.152763627665e+03 2.236000253130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602846707. IVT= 229284 IEndB= 229284 NGot= 2818572288 MDV= 2224821174 LenX= 2224821174 LenY= 2224752089 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 -18.806359 -18.802303 -18.760987 -18.757025 -13.986296 -10.028346 -10.027390 -9.965440 -9.949170 -9.929723 -9.926553 -9.924109 -9.922957 -9.921367 -9.918691 -9.917838 -9.917730 -9.917455 -9.909803 -9.897439 -9.886286 -9.884319 -1.008756 -1.002476 -0.929955 -0.926955 -0.853474 -0.789592 -0.744010 -0.704574 -0.699016 -0.686502 -0.683119 -0.658653 -0.622906 -0.598193 -0.590633 -0.562207 -0.551386 -0.522006 -0.516375 -0.503372 -0.486447 -0.464549 -0.463388 -0.443727 -0.431911 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29.115751 29.115058 29.116829 29.116952 22.048701 15.956351 15.956138 15.959268 15.958415 15.953533 15.958146 15.958732 15.954618 15.956209 15.954278 15.955311 15.955806 15.955047 15.957345 15.955848 15.957651 15.957234 2.465948 2.493230 2.823611 2.785857 1.619874 1.509761 1.588838 1.555766 1.565598 1.603713 1.509220 1.631284 1.543752 1.581831 1.577039 1.523770 1.516774 1.521329 1.560105 1.591377 1.233192 1.144664 1.556287 1.453080 1.355157 1.346418 1.694773 1.498383 1.574912 1.276484 1.303077 1.513985 1.740909 1.370491 1.353965 1.297796 1.337260 1.308316 1.067402 1.442854 1.188052 1.427549 1.310233 1.472468 1.627937 1.732983 1.790517 1.666524 1.521368 1.460548 1.446238 1.492872 2.270729 2.123628 1.318389 1.216617 2.414884 2.439319 1.772779 1.785864 1.399592 2.282893 1.925434 1.901430 2.113316 1.513774 1.200275 1.255086 1.209531 1.362737 1.549942 1.459780 1.402148 1.306157 1.510014 1.240284 1.313466 1.273485 1.281922 1.377103 1.461462 1.803084 1.477691 1.366490 1.153193 1.275350 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2.693774 2.765697 2.793152 2.724757 2.772433 2.902302 3.106569 2.912675 2.903150 2.848082 3.265826 2.947559 2.955105 3.088962 3.293665 3.184890 4.017842 5.103457 5.094148 5.410768 5.370312 57.409653 57.409276 57.408554 57.404045 57.395268 57.405785 57.402276 57.398544 57.407735 57.414523 57.397903 57.391545 57.394862 57.376190 57.378822 57.395838 57.381316 80.071344 105.848425 105.847329 105.839885 105.838877 1.009809882210D+03 PT8299.600S 2017-04-14T01:07:58.000+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 O O O O N 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 -0.267469 -0.234200 -0.205500 -0.206703 -0.050794 -0.196387 -0.141756 -0.265930 -0.498990 -0.508033 -0.524934 -0.012173 -0.677398 0.194076 0.139765 -0.525499 0.276342 -0.401013 -0.356784 -0.221479 -0.233481 -0.235152 0.261348 0.238905 0.281988 0.236061 0.259350 0.245881 0.240073 0.245195 0.233374 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1.38516 1.43562 1.50280 1.51863 1.54289 1.59419 1.68085 1.71472 1.76015 1.84671 22.27773 22.41345 22.47905 22.50144 22.51388 22.54476 22.58263 22.59093 22.60597 22.60988 22.63690 22.65805 22.67839 22.69333 22.69718 22.70649 22.76923 31.56478 41.51550 41.53819 41.55865 41.57906 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13238 0.85927 0.94324 0.93026 0.98364 1.24561 1.18923 0.18802 0.46495 0.37811 1.13241 0.85926 0.95100 0.89871 1.23238 0.99775 1.18443 0.44202 0.18128 0.39062 1.13253 0.85915 0.97629 0.85476 1.03830 1.28260 1.05674 0.38237 0.43143 0.21594 1.13252 0.85916 0.97406 0.86199 1.29472 1.03519 1.04686 0.44736 0.38739 0.21518 1.15951 0.83071 0.83716 0.78623 0.96044 0.93022 1.09190 0.09865 0.08289 0.28748 1.17441 0.81396 0.73006 0.62067 0.89934 0.82611 0.84836 0.22209 0.01789 0.04656 1.17442 0.81402 0.73236 0.58740 0.79093 0.90317 0.87701 0.03741 0.14772 0.06827 1.17427 0.81388 0.72291 0.64244 0.90578 0.85392 0.88918 0.07814 0.06190 0.08222 1.17430 0.81418 0.72342 0.63132 0.88016 0.88166 0.89405 0.15018 0.14784 0.17497 1.17431 0.81421 0.72310 0.62997 0.90957 0.88960 0.85373 0.18207 0.18809 0.10997 1.17428 0.81410 0.72475 0.64621 0.93316 0.84362 0.89398 0.22881 0.06647 0.16085 1.17450 0.81392 0.74451 0.60922 0.70537 0.93745 0.88145 -0.02772 0.09979 0.09357 1.17429 0.81429 0.73439 0.69512 0.87972 0.88500 0.91321 0.16369 0.18448 0.20956 1.17467 0.81381 0.80278 0.28272 0.72087 0.85991 0.84211 0.17488 0.06696 0.06164 1.17461 0.81384 0.80503 0.22994 0.85013 0.73457 0.86654 0.06499 0.16530 0.07983 1.17437 0.81431 0.75145 0.67463 0.95625 0.72658 0.94652 0.18964 0.09296 0.17778 1.17435 0.81388 0.75313 0.47761 0.89527 0.79986 0.91551 -0.07541 0.22674 -0.18834 1.17441 0.81401 0.75558 0.55927 0.90481 0.73794 0.96048 0.03892 0.21497 0.18442 1.17441 0.81396 0.75548 0.56807 0.94684 0.74128 0.91482 0.13458 0.22257 0.05860 1.17441 0.81415 0.75556 0.52453 0.93103 0.75946 0.91581 0.12686 0.24129 -0.01989 1.17441 0.81413 0.75550 0.52203 0.90473 0.75821 0.94287 -0.04180 0.23500 0.15919 1.17445 0.81415 0.75963 0.52593 0.92668 0.74356 0.92224 0.10190 0.23387 0.01966 0.51799 0.23042 0.51964 0.25110 0.50490 0.22313 0.51647 0.25552 0.51417 0.24249 0.51378 0.25672 0.51676 0.25418 0.51080 0.24886 0.51011 0.26486 0.51172 0.21172 0.51308 0.25717 0.51217 0.28776 0.51321 0.25828 0.50997 0.24996 0.51294 0.25144 0.50977 0.24705 0.51042 0.21904 0.51206 0.22298 0.51531 0.25103 0.51521 0.25158 0.51537 0.25186 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 O O O O N 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 -0.314701 -0.269859 -0.230114 -0.254427 -0.065192 -0.199451 -0.132718 -0.224635 -0.472077 -0.474616 -0.486224 -0.032062 -0.653746 0.199667 0.215208 -0.504498 0.207397 -0.344813 -0.330612 -0.223217 -0.224266 -0.222061 0.251596 0.229258 0.271976 0.228011 0.243338 0.229500 0.229056 0.240344 0.225034 0.276559 0.229747 0.200075 0.228517 0.240065 0.235621 0.243183 0.270543 0.264955 0.233655 0.233211 0.232772 0.00000 2.53040380e-01 8.22031242e-02 -5.03485281e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6432 0.2089 -1.2797 1.4474 -115.5320 -117.5367 -136.1199 -6.3143 -6.0975 -1.5616 7.5309 5.5262 -13.0571 -6.3143 -6.0975 -1.5616 79.6548 -49.4233 -6.1455 -27.6644 -20.5803 -12.7241 15.3802 4.1108 10.6382 12.6363 -5015.0481 -2289.2262 -1231.5427 493.5979 18.9920 679.6254 -27.6771 -87.8979 -39.9790 -1362.6923 -1080.7250 -640.4766 -27.6872 11.3468 181.3682 0 -1014.7592226 5.231E-9 1.902E-5 5.5990403,4.1085711,-9.7076115,-4.6945109,-4.5333563,-1.1610327 C01 [X(C17H21N1O4)] 0.2530404 0.0822031 -0.5034853 @ 0.000029330 0.000011139 0.000002636 0.000006613 0.000062662 -0.000015190 -0.000009776 0.000011282 0.000013440 0.000015321 0.000010078 -0.000001286 0.000007211 -0.000027877 -0.000009047 -0.000026463 0.000037445 -0.000028881 -0.000002735 0.000004967 -0.000009951 0.000029797 -0.000057315 0.000019830 -0.000028323 -0.000005698 0.000011465 -0.000007947 -0.000012955 0.000033297 0.000028430 -0.000032807 -0.000013833 -0.000025310 0.000002125 -0.000013821 0.000003125 -0.000015934 -0.000020056 0.000006002 -0.000046803 0.000050245 -0.000079565 0.000014049 -0.000036982 -0.000003103 -0.000035391 -0.000041219 0.000059327 -0.000005535 0.000015310 -0.000020827 0.000011255 -0.000013700 -0.000018621 0.000014247 0.000026218 -0.000004046 0.000014356 0.000003116 -0.000001064 -0.000000614 -0.000008226 0.000003142 0.000006333 -0.000002996 -0.000000288 -0.000000613 0.000005497 0.000002350 -0.000009359 -0.000011125 -0.000003842 0.000008276 -0.000007218 0.000008287 -0.000008300 0.000008730 0.000007787 0.000007502 0.000004572 -0.000007466 0.000003219 -0.000010995 -0.000005757 0.000004904 -0.000006017 0.000007433 0.000006164 0.000005212 0.000009439 -0.000002169 0.000007728 0.000006154 0.000017266 0.000009960 -0.000009773 -0.000001278 0.000003621 -0.000010924 -0.000013471 0.000012162 -0.000007271 -0.000010437 0.000000528 0.000009550 0.000005360 0.000016030 0.000005947 -0.000001771 0.000006984 0.000012698 0.000006169 0.000025210 0.000009963 0.000013776 -0.000006949 0.000002361 -0.000008383 -0.000007600 0.000001134 0.000004605 -0.000009422 0.000004923 0.000009681 -0.000001730 -0.000003221 0.000009849 -0.000005548 282.1861999999998 AuxInfo=1/0/N:13,16,22,20,21,18,19,10,9,11,17,7,6,12,8,15,14,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,16.3,17.3,19.1,20.1/rA:43OOO1O1NCCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s5;s2s3s8;s1s4;s2;s15;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000005760 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1861999999998 0 1 AuxInfo=1/0/N:13,16,22,20,21,18,19,10,9,11,17,7,6,12,8,15,14,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,16.3,17.3,19.1,20.1/rA:43OOO1O1NCCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s5;s2s3s8;s1s4;s2;s15;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30756.inp" -scrdir="/scratch/" chk=000005760-Freq.chk nprocshared=12 mem=21GB #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 000005760 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000621 0.000113 0.121197 0.026407 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.939836e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1892.1942343101 262 612 262 81 81 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 43 43 43 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 0 282.1861999999998 AuxInfo=1/0/N:13,16,22,20,21,18,19,10,9,11,17,7,6,12,8,15,14,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,16.3,17.3,19.1,20.1/rA:43OOO1O1NCCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s5;s2s3s8;s1s4;s2;s15;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.097854 0.000000 3.494217 2.326958 0.000000 2.334882 4.151410 5.469630 0.000000 3.899847 4.826405 4.364268 5.535627 0.000000 3.228180 3.788023 2.906074 5.255884 1.500542 0.000000 3.280783 5.143587 4.906965 4.681898 1.503532 2.319722 0.000000 2.448816 2.401196 2.483311 4.183581 2.432351 1.553568 2.887394 0.000000 3.048987 4.507624 3.245257 5.278283 2.441056 1.567257 2.469047 2.618594 0.000000 3.085155 5.336932 4.590112 4.899491 2.443313 2.466952 1.570796 3.294405 1.564489 0.000000 2.510775 4.387298 4.845582 3.336098 2.452595 2.901250 1.547316 2.575252 3.289187 2.599527 0.000000 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9.784540 9.236842 9.009633 9.037819 7.410610 6.969037 8.686805 7.079883 8.531646 7.073788 11.560081 10.794972 11.369145 8.581330 7.564805 6.837973 2.527151 5.022124 0.000000 4.828229 6.412092 5.735696 5.851821 7.883605 6.836094 7.244164 6.639783 5.722702 6.049020 7.074727 6.300105 8.797234 6.054904 4.720737 6.357861 3.441583 3.924266 2.174197 3.444581 1.095345 2.180317 7.388488 8.067493 7.706092 6.115622 4.718486 5.298734 6.562150 6.849111 8.119309 6.803398 9.354270 8.434886 9.596940 6.996112 6.950090 5.375680 5.019069 2.514662 4.349753 0.000000 6.111586 7.765421 7.708655 6.198373 9.660424 8.766589 8.803315 8.300417 7.774491 7.799860 8.314668 7.600262 10.721915 7.770936 5.416791 7.619756 3.924542 3.439375 3.441801 2.180900 2.180482 1.095857 9.455369 9.527670 9.287527 8.333894 6.821873 6.856182 8.358889 7.826220 9.277227 7.838208 11.371395 10.457577 11.402238 8.437963 7.895954 6.656336 4.357535 4.351351 2.512178 2.510895 0.000000 C17H21NO4 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 0 282.1861999999998 AuxInfo=1/0/N:13,16,22,20,21,18,19,10,9,11,17,7,6,12,8,15,14,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,16.3,17.3,19.1,20.1/rA:43OOO1O1NCCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s5;s2s3s8;s1s4;s2;s15;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4340837 0.1917320 0.1692259 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= 15225 NPrTT= 77553 LenC2= 13547 LenP2D= 42933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.03D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 256 256 256 256 256 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1014.34964111706 -1014.46977657160 -0.120135454536 -1014.52888920692 -0.059112635326 -1014.00265447864 0.526234728285 -1014.71994984160 -0.717295362960 -1014.75521837763 -0.035268536029 -1014.75876284619 -0.003544468564 -1014.75920146177 -0.000438615583 -1014.75923759361 -0.000036131832 -1014.75924461627 -0.000007022663 -1014.75923994731 0.000004668954 -1014.75924072180 -0.000000774483 -1014.75924050935 0.000000212449 -1014.75924105924 -0.000000549889 -1014.75924106761 -0.000000008375 -1014.75924106880 -0.000000001187 -1014.75924106914 -0.000000000342 -1014.75924106916 -0.000000000020 -1014.75924106918 -0.000000000015 -1014.75924107 19 1.009809894303e+03 -6.152763687179e+03 2.236000317497e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602847143. IVT= 229720 IEndB= 229720 NGot= 2818572288 MDV= 2224820738 LenX= 2224820738 LenY= 2224751653 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630070. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 3.49D+02 9.25D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.87D+02 3.36D+00. 129 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 5.42D-01 8.28D-02. 129 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 2.40D-04 9.10D-04. 84 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.81D-08 1.55D-05. 3 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 2.69D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.11D-15 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 605 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.523 -1.714 152.596 5.551 -2.456 187.055 383.428 11.887 229.005 7.233 -12.654 409.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4112.899S 2017-04-14T01:13:59.000+02:00 -18.80636 -18.80230 -18.76098 -18.75701 -13.98630 -10.02834 -10.02739 -9.96545 -9.94917 -9.92973 -9.92654 -9.92411 -9.92297 -9.92137 -9.91869 -9.91784 -9.91773 -9.91745 -9.90980 -9.89744 -9.88628 -9.88431 -1.00876 -1.00247 -0.92996 -0.92695 -0.85348 -0.78959 -0.74402 -0.70457 -0.69902 -0.68650 -0.68312 -0.65865 -0.62290 -0.59819 -0.59063 -0.56221 -0.55139 -0.52201 -0.51638 -0.50337 -0.48645 -0.46455 -0.46339 -0.44373 -0.43192 -0.42821 -0.41456 -0.41241 -0.40458 -0.40120 -0.39954 -0.39095 -0.38663 -0.38417 -0.38325 -0.37777 -0.36543 -0.36127 -0.35244 -0.35030 -0.34054 -0.33103 -0.32683 -0.32404 -0.31376 -0.30792 -0.30343 -0.29425 -0.29001 -0.28633 -0.27545 -0.27041 -0.25651 -0.25122 -0.23811 -0.23738 -0.22848 -0.22670 -0.16791 -0.08712 -0.04794 -0.04592 0.00219 0.04076 0.04812 0.07344 0.08373 0.08726 0.09493 0.10063 0.10142 0.10546 0.11182 0.11484 0.11698 0.12456 0.12825 0.13370 0.13581 0.14916 0.15244 0.15386 0.15957 0.16521 0.16848 0.16977 0.17624 0.18136 0.18478 0.18840 0.19364 0.19660 0.20003 0.20528 0.20936 0.21569 0.22173 0.22680 0.23463 0.23701 0.24241 0.24962 0.26296 0.26696 0.27327 0.27585 0.27643 0.28514 0.28687 0.29073 0.30113 0.30495 0.31583 0.31807 0.32495 0.32868 0.34105 0.34312 0.34657 0.35140 0.35558 0.36037 0.36586 0.36864 0.37813 0.38274 0.38997 0.39263 0.39689 0.40414 0.40595 0.42009 0.42691 0.42993 0.44005 0.44237 0.45180 0.46229 0.46536 0.47286 0.47789 0.48021 0.48546 0.49615 0.50611 0.51492 0.51713 0.53251 0.54094 0.55429 0.59350 0.59416 0.60408 0.60955 0.61617 0.62282 0.63551 0.66176 0.67710 0.68812 0.70490 0.71484 0.72060 0.73558 0.77424 0.78133 0.80098 0.81819 0.82225 0.85026 0.86518 0.87040 0.87854 0.89356 0.90328 0.91488 0.92606 0.92789 0.95502 0.96873 0.97841 0.98364 0.99349 1.01125 1.02661 1.04393 1.05021 1.06576 1.06815 1.07237 1.08561 1.09422 1.10056 1.10733 1.11815 1.13063 1.13530 1.15789 1.17719 1.18907 1.21387 1.22598 1.24500 1.26959 1.27210 1.29864 1.31031 1.34614 1.38516 1.43562 1.50279 1.51861 1.54287 1.59418 1.68088 1.71472 1.76018 1.84671 22.27773 22.41345 22.47905 22.50144 22.51388 22.54476 22.58263 22.59093 22.60597 22.60989 22.63690 22.65805 22.67839 22.69334 22.69719 22.70649 22.76923 31.56478 41.51550 41.53820 41.55865 41.57906 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 O O O O N 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 -0.314566 -0.269873 -0.230173 -0.254394 -0.065086 -0.199507 -0.132706 -0.224733 -0.471644 -0.474693 -0.486258 -0.032242 -0.653747 0.199800 0.215037 -0.504523 0.207297 -0.344813 -0.330441 -0.223205 -0.224246 -0.222077 0.251605 0.229232 0.272018 0.227896 0.243232 0.229515 0.229013 0.240370 0.225041 0.276633 0.229745 0.200045 0.228521 0.240053 0.235635 0.243188 0.270524 0.264913 0.233645 0.233196 0.232773 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 O O O O N C C C C C C C C C C C C C C C C C -0.314566 -0.269873 -0.230173 -0.254394 -0.065086 0.052098 0.096526 0.047285 -0.000516 -0.016165 -0.020847 0.244391 0.004565 0.199800 0.215037 0.214351 0.207297 -0.074289 -0.065528 0.010440 0.008949 0.010696 0.00000 -2.08731626e-01 -1.26415931e-01 -5.14603550e-01 2.44523227e+02 -1.71359541e+00 1.52596028e+02 5.55110424e+00 -2.45635124e+00 1.87054595e+02 -3.8370 -0.0008 -0.0002 0.0004 9.5519 12.9169 22.3863 25.7017 43.5625 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1439 25.6928 43.5515 51.2145 63.3783 82.8581 100.4158 104.2597 137.1259 149.8809 167.8594 173.1859 199.6094 211.1503 229.0199 251.3015 262.5018 279.0802 319.1760 343.6526 358.2568 379.7216 404.1003 428.7789 457.1544 462.9766 504.5640 531.6056 602.9887 613.9307 640.9262 661.7839 679.8011 702.2859 712.6960 728.6409 747.9328 757.1301 795.4053 799.1687 812.5516 819.2402 847.7557 859.4261 865.8209 905.7987 929.0889 947.1704 954.8439 972.7191 977.4186 990.3902 991.9393 996.8581 1009.1208 1018.3090 1021.2960 1052.8567 1059.0085 1078.2894 1086.4483 1100.9117 1113.5462 1123.6351 1124.2233 1131.2830 1149.6184 1161.9403 1173.7337 1179.7650 1183.1465 1207.0938 1218.9638 1220.5587 1233.0912 1245.5155 1261.5412 1277.2861 1283.7912 1298.5410 1314.6886 1322.7920 1332.4289 1341.3512 1353.6414 1359.6200 1389.3765 1422.0677 1428.7026 1437.6705 1443.3316 1453.5911 1461.8966 1463.5201 1465.1504 1477.5057 1482.5813 1485.7369 1583.4534 1610.7241 1617.8959 1638.4253 2891.6344 2997.8326 3004.0452 3004.6929 3010.7857 3024.8485 3027.1745 3041.4150 3058.6809 3063.5532 3067.3987 3078.0404 3080.1015 3105.5799 3106.2358 3129.9380 3142.7157 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