Gaussian 09 GINC-KIMIK2132 CBGUSER 000029997 EM64L-G09RevD.01 1-May-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 269.1720609999998 1 1 AuxInfo=1/0/N:12,13,14,17,18,8,9,10,15,16,7,11,6,5,3,4,2,1/E:(1,2,3)(4,5)(6,7,8)(9,10)(15,16)/CRV:13.4,14.1,17.4/rA:47SP4OOO1N4CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s6;s6;s1s7;s8;s9;s10;s3;s4;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23454.inp" -scrdir="/scratch/" chk=000029997.chk nprocshared=8 mem=31GB #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 000029997 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 4 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 11 3 4 5 15 16 7 8 9 10 11 19 20 12 21 22 13 23 24 14 25 26 27 28 29 30 31 32 33 34 35 36 37 17 38 39 18 40 41 42 43 44 45 46 47 2.0978 1.8182 1.6258 1.6261 1.5068 1.4171 1.4174 1.5219 1.522 1.5219 1.522 1.5199 1.0927 1.0962 1.5131 1.0948 1.093 1.5131 1.0945 1.0927 1.5131 1.0941 1.0938 1.0898 1.093 1.0978 1.092 1.0915 1.0974 1.0924 1.0926 1.0973 1.0909 1.0943 1.5137 1.0929 1.0939 1.5138 1.0945 1.0939 1.0951 1.0952 1.0935 1.0951 1.0949 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 2 1 1 1 3 3 4 2 2 7 7 7 8 8 9 6 6 6 11 11 19 6 6 6 12 12 21 6 6 6 13 13 23 6 6 6 14 14 25 1 1 1 7 7 27 8 8 8 29 29 30 9 9 9 32 32 33 10 10 10 35 35 36 3 3 3 17 17 38 4 4 4 18 18 40 15 15 15 42 42 43 16 16 16 45 45 46 1 2 2 2 2 2 2 3 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 3 4 5 4 5 5 15 16 8 9 10 9 10 10 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 104.8738 110.8743 108.7889 110.3624 102.8014 111.6 112.1762 120.0598 118.7892 109.4793 109.4684 109.4777 109.4655 109.4656 109.4708 110.3675 108.2876 108.1434 112.1833 109.4231 108.3291 109.2296 108.1398 110.4211 108.7772 112.8208 107.3198 109.2222 108.5593 110.845 107.0346 113.4843 107.5051 109.223 108.6332 110.7548 106.2889 114.5173 107.1679 112.1656 103.9278 106.0107 114.681 111.5663 107.8531 107.59 114.3046 114.5147 104.7524 104.9653 109.7783 108.0413 114.3548 113.6124 105.406 105.2112 109.4645 108.0142 116.0259 112.6692 105.7212 104.9791 108.624 109.0082 110.153 109.6353 109.8033 109.8495 108.3814 109.0146 109.1262 109.9284 110.0978 109.9942 108.6662 110.6173 110.5762 110.9481 106.9167 108.8553 108.8151 110.5807 110.6314 110.9445 106.8977 108.8334 108.8402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 3 38 38 38 39 39 39 4 4 4 40 40 40 41 41 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 2 2 11 11 11 3 3 3 4 4 4 15 15 15 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 4 5 7 27 28 15 15 15 16 16 16 17 38 39 18 40 41 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 64.189 176.5366 -59.9902 -80.0025 44.4397 158.0037 56.5317 -59.5814 -179.9974 -177.6239 -60.0255 59.9932 -179.9995 -59.4604 59.7215 -179.9956 -59.7174 59.3648 76.679 -160.1688 -42.9864 -163.3248 -40.1726 77.0098 -43.3231 79.8291 -162.9885 179.9935 -61.7762 55.3698 59.9955 178.2258 -64.6282 -59.997 58.2333 175.3793 -59.9942 56.3863 174.249 60.0105 176.391 -65.7463 179.9999 -63.6196 54.2431 -59.9968 -175.5307 67.0242 179.9927 64.4588 -52.9863 60.0034 -55.5305 -172.9755 -179.5532 62.2011 -60.785 59.593 -58.6527 178.3613 -60.6642 -178.9099 58.1041 -179.4017 64.7313 -63.1499 62.7677 -53.0994 179.0194 -56.1927 -172.0597 60.0591 175.6396 58.6308 -68.0301 58.2928 -58.716 174.6231 -60.14 -177.1488 56.1903 172.6362 54.2204 -71.8727 -70.3364 171.2478 45.1547 47.7801 -70.6357 163.2712 -58.8671 59.3823 -179.7815 -179.6208 -61.3714 59.4647 61.28 179.5294 -59.6345 -59.4319 58.8057 179.7082 -179.11 -60.8724 60.0301 61.1673 179.4049 -59.6926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 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 47 47 47 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= 72853 LenC2= 13410 LenP2D= 40436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.77D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00124 0.00315 0.00346 0.00449 0.00477 0.00580 0.00595 0.00601 0.00610 0.00777 0.00878 0.00919 0.01152 0.01493 0.01631 0.03452 0.03507 0.03971 0.04147 0.04800 0.04822 0.04860 0.04969 0.05091 0.05191 0.05237 0.05264 0.05400 0.05516 0.05617 0.05624 0.05656 0.05668 0.05704 0.05860 0.05871 0.05981 0.05998 0.06010 0.06088 0.06458 0.08098 0.08862 0.08903 0.09007 0.09415 0.11017 0.11193 0.11385 0.12111 0.12426 0.12470 0.12627 0.12765 0.12802 0.13366 0.13474 0.13514 0.13825 0.15138 0.15682 0.15883 0.15946 0.15975 0.15982 0.15998 0.16000 0.16001 0.16004 0.16010 0.16036 0.16101 0.16126 0.16205 0.16776 0.17626 0.17746 0.18715 0.21917 0.21991 0.22262 0.22980 0.23940 0.24373 0.24506 0.25087 0.25677 0.26055 0.28371 0.30433 0.30747 0.30911 0.30922 0.30977 0.31326 0.31645 0.32969 0.33535 0.33816 0.33957 0.34023 0.34105 0.34149 0.34231 0.34238 0.34250 0.34272 0.34288 0.34311 0.34327 0.34355 0.34358 0.34387 0.34408 0.34429 0.34438 0.34453 0.34492 0.34520 0.34548 0.34675 0.34716 0.34737 0.34801 0.34942 0.35414 0.36185 0.39368 0.40606 0.42521 0.43358 0.57946 0.71010 1.05251 RFO step: Lambda=-3.11597495D-07. 1 2 3 0.00178938 0.00000182 0.00000000 0.00000131 0.00000014 0.00000014 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 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 A86 A87 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 4.39315 3.59039 3.25280 3.24537 3.01267 2.84563 2.86613 2.93977 2.93335 2.93267 2.94157 2.90258 2.08335 2.08200 2.89902 2.08394 2.08390 2.89798 2.08216 2.08407 2.89792 2.08348 2.08490 2.07912 2.08252 2.08710 2.08307 2.08340 2.08699 2.08330 2.08366 2.08847 2.08643 2.08399 2.87943 2.09222 2.08867 2.87629 2.08714 2.08982 2.08314 2.08377 2.08903 2.08368 2.08322 2.08942 1.63836 1.86288 1.74317 1.95438 1.87349 1.93243 2.07894 2.09585 2.08268 1.89644 1.88845 1.94242 1.94060 1.89894 1.89743 2.01757 1.85716 1.85458 1.90800 1.92078 1.90197 2.02219 1.84784 1.85261 1.92000 1.93079 1.88381 2.01670 1.84528 1.84997 1.92542 1.93668 1.88276 2.02034 1.84118 1.84681 1.92997 1.93431 1.88381 1.90874 1.87246 1.80189 1.96008 1.98745 1.92315 1.87676 1.97579 1.97439 1.86303 1.86623 1.90093 1.87616 1.97320 1.97672 1.86257 1.86608 1.90233 1.86814 1.98272 1.96849 1.86556 1.85892 1.91229 1.84978 1.88757 1.90013 1.95488 1.95844 1.91019 1.84016 1.88645 1.89529 1.96299 1.96162 1.91343 1.93739 1.93886 1.90857 1.89614 1.89113 1.89054 1.94075 1.93551 1.90765 1.89754 1.89027 1.89089 2.03829 -2.29691 -0.07906 -1.34588 0.78429 2.81571 0.98178 -0.87442 3.11301 2.87468 -1.46883 0.74318 3.02613 -1.15792 0.91613 -3.12637 -1.02355 1.05103 1.15142 -3.01002 -0.98479 -3.02277 -0.90102 1.12421 -0.93915 1.18260 -3.07536 3.01328 -1.13679 0.86263 0.93674 3.06986 -1.21392 -1.15245 0.98067 2.98008 -1.12145 1.01320 3.00911 0.95987 3.09452 -1.19275 3.04996 -1.09858 0.89733 -1.02558 3.11789 1.12396 -3.11467 1.02880 -0.96513 1.05268 -1.08703 -3.08096 -3.02771 1.17883 -1.02236 1.16124 -0.91540 -3.11659 -0.92711 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-0.00096 -0.00072 -0.00077 -0.00060 -0.00037 -0.00042 -0.00092 -0.00068 -0.00073 -0.00068 -0.00018 -0.00038 -0.00067 -0.00017 -0.00037 -0.00090 -0.00040 -0.00060 -0.00046 -0.00036 -0.00040 -0.00057 -0.00047 -0.00051 -0.00052 -0.00042 -0.00046 0.00146 0.00144 0.00156 0.00099 0.00097 0.00109 0.00118 0.00117 0.00128 0.00243 0.00303 0.00249 0.00219 0.00279 0.00226 0.00200 0.00261 0.00207 0.00031 0.00034 0.00036 0.00018 0.00021 0.00022 0.00019 0.00023 0.00024 -0.00018 -0.00017 -0.00013 -0.00018 -0.00016 -0.00013 -0.00017 -0.00015 -0.00012 0.00005 0.00021 -0.00035 0.00041 -0.00009 -0.00034 -0.00011 -0.00004 0.00014 -0.00010 0.00005 -0.00017 0.00001 0.00005 0.00002 -0.00001 0.00002 -0.00006 0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00004 0.00002 0.00004 0.00002 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00009 0.00002 0.00000 0.00009 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00022 -0.00038 0.00042 0.00050 -0.00029 -0.00005 0.00032 -0.00002 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-0.00013 -0.00007 -0.00007 -0.00015 -0.00009 -0.00008 -0.00042 -0.00042 -0.00036 -0.00030 -0.00031 -0.00025 -0.00034 -0.00034 -0.00028 0.00037 0.00054 0.00059 0.00033 0.00049 0.00054 0.00037 0.00054 0.00059 -0.00092 -0.00092 -0.00092 -0.00094 -0.00093 -0.00093 -0.00110 -0.00109 -0.00109 0.00096 0.00094 0.00101 0.00082 0.00079 0.00086 0.00081 0.00079 0.00086 -0.00009 0.00040 -0.00001 -0.00023 0.00026 -0.00015 -0.00022 0.00027 -0.00014 0.00009 0.00020 0.00017 -0.00011 0.00000 -0.00003 0.00005 0.00015 0.00013 0.00010 0.00014 0.00014 0.00005 0.00009 0.00008 0.00013 0.00016 0.00016 4.39321 3.59060 3.25245 3.24578 3.01259 2.84529 2.86602 2.93974 2.93349 2.93256 2.94163 2.90241 2.08336 2.08204 2.89904 2.08393 2.08392 2.89792 2.08220 2.08406 2.89792 2.08346 2.08489 2.07909 2.08257 2.08712 2.08310 2.08342 2.08704 2.08330 2.08368 2.08845 2.08643 2.08401 2.87953 2.09224 2.08867 2.87638 2.08715 2.08982 2.08315 2.08378 2.08904 2.08369 2.08324 2.08944 1.63831 1.86265 1.74279 1.95480 1.87399 1.93214 2.07889 2.09617 2.08266 1.89635 1.88835 1.94254 1.94058 1.89882 1.89764 2.01767 1.85706 1.85453 1.90814 1.92078 1.90186 2.02218 1.84785 1.85247 1.92002 1.93082 1.88391 2.01646 1.84549 1.84994 1.92547 1.93678 1.88269 2.02041 1.84099 1.84689 1.93005 1.93427 1.88380 1.90871 1.87245 1.80210 1.95986 1.98739 1.92328 1.87674 1.97589 1.97437 1.86298 1.86625 1.90089 1.87615 1.97317 1.97668 1.86261 1.86613 1.90232 1.86815 1.98257 1.96845 1.86522 1.85900 1.91271 1.84980 1.88777 1.90015 1.95480 1.95830 1.91020 1.84010 1.88654 1.89538 1.96295 1.96153 1.91344 1.93735 1.93890 1.90852 1.89622 1.89111 1.89053 1.94074 1.93552 1.90764 1.89757 1.89026 1.89089 2.03824 -2.29663 -0.07886 -1.34568 0.78420 2.81588 0.98256 -0.87332 3.11400 2.87315 -1.47060 0.74144 3.02801 -1.15603 0.91816 -3.12572 -1.02293 1.05178 1.15147 -3.00980 -0.98476 -3.02286 -0.90095 1.12409 -0.93897 1.18294 -3.07520 3.01217 -1.13786 0.86160 0.93584 3.06898 -1.21474 -1.15353 0.97962 2.97908 -1.12139 1.01332 3.00924 0.95974 3.09445 -1.19282 3.04981 -1.09867 0.89725 -1.02600 3.11747 1.12360 -3.11497 1.02849 -0.96537 1.05235 -1.08737 -3.08124 -3.02734 1.17937 -1.02177 1.16157 -0.91491 -3.11605 -0.92674 -3.00322 1.07883 -3.13954 1.09020 -1.08296 1.04923 -1.00421 3.10582 -1.03061 -3.08405 1.02598 -3.13164 1.10053 -1.07424 1.06005 -0.99096 3.11745 -1.02555 -3.07657 1.03185 3.08889 1.03443 -1.15544 -1.10242 3.12630 0.93643 0.98593 -1.06853 3.02478 -1.06799 1.04395 3.12969 -3.12293 -1.01099 1.07475 1.00381 3.11575 -1.08169 -1.06391 1.04975 3.13329 -3.11580 -1.00215 1.08139 0.99788 3.11153 -1.08811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000030 0.009995 0.001789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.267575e-06 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 1 1 2 2 2 3 4 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 11 3 4 5 15 16 7 8 9 10 11 19 20 12 21 22 13 23 24 14 25 26 27 28 29 30 31 32 33 34 35 36 37 17 38 39 18 40 41 42 43 44 45 46 47 2.3248 1.9 1.7213 1.7174 1.5942 1.5058 1.5167 1.5557 1.5523 1.5519 1.5566 1.536 1.1025 1.1017 1.5341 1.1028 1.1028 1.5335 1.1018 1.1028 1.5335 1.1025 1.1033 1.1002 1.102 1.1044 1.1023 1.1025 1.1044 1.1024 1.1026 1.1052 1.1041 1.1028 1.5237 1.1072 1.1053 1.5221 1.1045 1.1059 1.1024 1.1027 1.1055 1.1026 1.1024 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A86 A87 2 1 1 1 3 3 4 2 2 7 7 7 8 8 9 6 6 6 11 11 19 6 6 6 12 12 21 6 6 6 13 13 23 6 6 6 14 14 25 1 1 1 7 7 27 8 8 8 29 29 30 9 9 9 32 32 33 10 10 10 35 35 36 3 3 3 17 17 38 4 4 4 18 18 40 15 15 15 42 42 43 16 16 16 45 45 46 1 2 2 2 2 2 2 3 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 3 4 5 4 5 5 15 16 8 9 10 9 10 10 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 93.8712 106.735 99.8763 111.9778 107.3429 110.7198 119.1145 120.0834 119.3286 108.6581 108.2002 111.2927 111.1883 108.801 108.7145 115.5983 106.4074 106.2595 109.3202 110.0524 108.9747 115.8628 105.8736 106.1469 110.0077 110.6259 107.9345 115.5485 105.7266 105.9955 110.3187 110.9638 107.8741 115.7572 105.492 105.8143 110.5789 110.8276 107.9345 109.3625 107.284 103.2407 112.3045 113.8724 110.1883 107.5305 113.2046 113.1243 106.7435 106.927 108.9155 107.4958 113.0562 113.2576 106.7174 106.9183 108.9954 107.0366 113.6014 112.7861 106.8887 106.5084 109.5663 105.9847 108.15 108.8694 112.0065 112.2104 109.4456 105.4334 108.0856 108.5923 112.4713 112.3923 109.6314 111.004 111.0884 109.353 108.6409 108.3538 108.3201 111.1966 110.8968 109.3005 108.721 108.3046 108.3401 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 3 38 38 38 39 39 39 4 4 4 40 40 40 41 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 2 2 11 11 11 3 3 3 4 4 4 15 15 15 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 7 27 28 15 15 15 16 16 16 17 38 39 18 40 41 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 116.7855 -131.6033 -4.5296 -77.1132 44.9364 161.3285 56.2516 -50.1004 178.3626 164.707 -84.1579 42.5813 173.3843 -66.3442 52.4904 -179.1281 -58.6449 60.2198 65.9716 -172.4612 -56.4241 -173.1917 -51.6245 64.4126 -53.8092 67.758 -176.2049 172.6482 -65.1331 49.4248 53.6711 175.8899 -69.5523 -66.0305 56.1883 170.7461 -64.2544 58.052 172.4093 54.9966 177.303 -68.3397 174.7497 -62.9439 51.4134 -58.7613 178.642 64.3984 -178.4573 58.946 -55.2976 60.3143 -62.2824 -176.526 -173.4752 67.542 -58.5768 66.534 -52.4488 -178.5676 -53.1197 -172.1025 61.7787 -179.8297 62.5164 -61.9963 60.1703 -57.4835 178.0038 -58.9867 -176.6405 58.8468 -179.485 63.0018 -61.6071 60.6897 -56.8235 178.5676 -58.8063 -176.3195 59.0717 176.9858 59.2453 -66.2013 -63.1504 179.1091 53.6625 56.5024 -61.238 173.3154 -61.1965 59.8026 179.3084 -178.9244 -57.9253 61.5805 57.5114 178.5104 -61.9838 -60.9635 60.1379 179.5163 -178.5251 -57.4238 61.9547 57.1669 178.2682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.1720609999998 AuxInfo=1/0/N:12,13,14,17,18,8,9,10,15,16,7,11,6,5,3,4,2,1/E:(1,2,3)(4,5)(6,7,8)(9,10)(15,16)/CRV:13.4,14.1,17.4/rA:47SP4OOO1N4CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s6;s6;s1s7;s8;s9;s10;s3;s4;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.097777 0.000000 3.078038 1.625784 0.000000 3.040099 1.626092 2.541433 0.000000 2.978396 1.506798 2.591761 2.600825 0.000000 4.142300 4.986008 4.700907 6.486596 5.292574 0.000000 2.775118 3.699560 3.502277 5.095363 4.311557 1.521859 0.000000 4.731289 6.037066 5.963515 7.455051 6.388592 1.522024 2.485445 0.000000 5.242479 5.760341 5.048052 7.197929 6.159378 1.521883 2.485161 2.485252 0.000000 4.509221 5.039427 4.934630 6.650075 4.896190 1.521998 2.485398 2.485348 2.485311 0.000000 1.818193 3.108797 3.599227 4.516145 3.484403 2.497270 1.519929 3.113284 3.814460 2.767595 0.000000 6.156455 7.324116 7.170474 8.813862 7.500743 2.474451 3.819569 1.513073 2.904831 2.904909 4.439572 0.000000 5.513485 6.223592 5.417370 7.466609 6.930842 2.474251 2.904611 2.904816 1.513107 3.819477 4.383817 3.499243 0.000000 4.608626 4.470179 4.130171 6.074201 4.167523 2.474328 2.904920 3.819502 2.904867 1.513072 3.214916 4.285658 4.285655 0.000000 3.492887 2.638097 1.417133 3.052431 3.906124 4.989891 3.703733 6.128454 5.118298 5.602894 4.144875 7.399762 5.084151 4.988353 0.000000 4.395835 2.621669 3.035094 1.417400 3.167976 7.485950 6.169873 8.592520 8.038244 7.544324 5.712483 9.887824 8.356043 6.732292 3.564343 0.000000 4.854702 3.934353 2.386855 4.401528 4.961099 5.317862 4.333742 6.560527 5.004974 5.959491 5.136018 7.652004 4.897228 5.187518 1.513746 4.594487 0.000000 5.372242 3.926161 4.385845 2.387227 4.542363 8.786434 7.392767 9.799488 9.350656 8.942050 6.902087 11.158839 9.527010 8.205317 4.597090 1.513823 5.605625 0.000000 2.998460 3.277708 2.664600 4.657868 3.961169 2.133915 1.092677 3.400565 2.546840 2.870016 2.181344 4.582585 2.988803 2.713682 2.864618 5.558849 3.330319 6.837921 0.000000 2.967416 4.202488 3.984308 5.377256 5.067448 2.134666 1.096234 2.564718 2.844481 3.409277 2.149435 4.004033 2.676182 3.962646 3.814265 6.525567 4.460697 7.603879 1.774555 0.000000 4.350831 5.858282 6.081673 7.244193 6.117239 2.133741 2.710682 1.094845 3.426791 2.680854 2.762504 2.134138 3.900014 4.078904 6.370230 8.456079 7.021032 9.621159 3.753253 2.841034 0.000000 4.848985 6.288605 6.138112 7.572723 6.869516 2.161517 2.692542 1.093016 2.767546 3.442335 3.506084 2.183331 2.573327 4.626266 6.055312 8.748607 6.469598 9.859258 3.582521 2.306762 1.762352 0.000000 5.217029 5.326697 4.400720 6.740269 5.692067 2.138805 2.671967 3.429331 1.094529 2.732301 3.971907 3.911018 2.111354 2.533863 4.532044 7.425400 4.237051 8.776161 2.275318 3.205427 4.247485 3.737660 0.000000 6.186254 6.691292 6.001850 8.180157 6.934135 2.166482 3.444376 2.782891 1.092707 2.690029 4.623969 2.591074 2.191174 3.210800 6.152935 8.987933 5.947721 10.339827 3.569111 3.836132 3.758040 3.209887 1.763942 0.000000 5.588570 6.106310 5.919138 7.722683 5.887501 2.139510 3.429115 2.740381 2.666209 1.094058 3.818986 2.543423 4.072572 2.101181 6.554654 8.573706 6.756544 9.992448 3.795690 4.238966 3.072856 3.752512 3.032797 2.405259 0.000000 4.218796 4.963399 5.209851 6.545127 4.686490 2.166314 2.793087 2.679422 3.443801 1.093849 2.479360 3.193207 4.629374 2.204426 5.980620 7.525856 6.567312 8.878391 3.381167 3.673941 2.410701 3.679433 3.756721 3.677556 1.760670 0.000000 2.333980 3.004371 3.603079 4.536062 2.892013 2.823427 2.209364 3.634157 4.110998 2.482980 1.089833 4.731200 4.978056 2.661644 4.477462 5.592838 5.408513 6.886606 2.581158 3.093570 3.258298 4.258691 4.116075 4.790120 3.533314 2.050467 0.000000 2.365727 4.028660 4.660679 5.313044 4.330571 2.768065 2.173952 2.819126 4.229253 3.058636 1.092979 4.122326 4.719842 3.897069 5.119556 6.586341 6.130754 7.684788 3.092201 2.493663 2.132583 3.206594 4.625741 4.918881 3.966038 2.507337 1.764287 0.000000 6.733802 8.104396 8.051258 9.539865 8.321740 3.416454 4.600217 2.120957 3.888207 3.895257 5.097320 1.097786 4.211827 5.331190 8.217008 10.685408 8.535822 11.898837 5.462193 4.607242 2.450449 2.466596 4.936513 3.588494 3.549508 3.991704 5.476127 4.581067 0.000000 6.392171 7.426584 7.365469 8.980014 7.381336 2.811600 4.211171 2.200457 3.374963 2.630062 4.594881 1.092013 4.298937 4.011644 7.787965 10.007045 8.066622 11.334176 4.924665 4.627278 2.486990 3.112347 4.219183 2.925089 2.003445 2.784832 4.640841 4.284420 1.734404 0.000000 6.781322 7.787489 7.410662 9.273343 8.023851 2.801744 4.205740 2.202599 2.618933 3.356126 5.102857 1.091546 3.096309 4.511673 7.536348 10.272167 7.574902 11.562812 4.785945 4.343618 3.081309 2.591181 3.627623 2.027086 2.856461 3.918478 5.402832 4.950407 1.736514 1.786240 0.000000 6.426909 6.920361 5.911027 8.107845 7.635796 3.418393 3.865776 3.916595 2.126551 4.604363 5.373539 4.266154 1.097377 4.862224 5.475117 8.874389 4.983023 10.037229 3.729412 3.675252 4.950122 3.596934 2.400140 2.507720 4.728086 5.517161 5.899532 5.783967 4.966973 5.025195 3.630753 0.000000 4.862028 5.570895 4.747840 6.672844 6.468293 2.764246 2.577462 3.296767 2.201383 4.179950 4.051027 4.239071 1.092394 4.509665 4.225167 7.579297 4.144343 8.665144 2.545260 2.104658 4.115041 2.819540 2.494328 3.121286 4.673915 4.880468 4.771768 4.481961 4.904532 5.035476 4.029616 1.741976 0.000000 5.944861 6.942990 6.298757 8.173709 7.654949 2.828806 3.411976 2.651044 2.192626 4.218509 4.755620 3.087216 1.092587 4.984369 5.944661 9.162919 5.877079 10.288691 3.778350 2.992355 3.660003 2.060644 3.056583 2.565916 4.353481 4.896934 5.438573 4.849584 3.557478 4.058846 2.670099 1.739872 1.783955 0.000000 5.136086 4.829859 4.690840 6.409923 4.176624 3.415817 3.845256 4.602221 3.930656 2.126094 3.820382 4.914844 5.354644 1.097274 5.736907 6.973044 5.986443 8.465276 3.698057 4.928879 4.700521 5.508587 3.573291 4.074581 2.473184 2.450049 3.009167 4.421162 5.917005 4.418635 5.215220 5.911898 5.603916 6.007952 0.000000 3.838950 3.433815 3.057591 5.017005 3.242469 2.755591 2.573835 4.184443 3.252291 2.219913 2.781972 4.955008 4.397765 1.090918 4.008773 5.654063 4.341470 7.124590 2.120922 3.632830 4.371093 4.835373 2.718183 3.843943 3.063051 2.699203 2.249182 3.688323 5.965625 4.829089 5.217702 4.996498 4.354866 5.193662 1.744362 0.000000 5.446650 5.162924 4.502470 6.708023 4.956502 2.848818 3.454960 4.226285 2.677100 2.182467 4.105381 4.487239 4.078254 1.094299 5.211577 7.243963 5.088255 8.724093 3.075594 4.406109 4.716017 4.950668 2.071367 2.806382 2.377396 3.104989 3.688733 4.807318 5.580162 4.271478 4.447821 4.422331 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9.142080 8.219900 9.024667 7.035888 10.522455 7.915530 8.606258 2.158750 5.893081 1.105465 6.576727 6.219972 6.485534 9.350243 8.695354 7.687004 9.288390 9.999862 9.257332 7.459933 7.812241 11.140023 11.118307 10.572489 8.234358 6.893491 8.642943 9.456222 7.688775 8.680251 2.536763 2.541370 6.745982 5.301608 1.790159 1.790050 0.000000 5.488501 4.321104 4.795734 2.671699 5.351002 9.091390 7.732148 9.965971 9.929558 9.080228 6.853181 11.418136 10.448284 8.518692 4.673879 2.178561 5.686983 1.102634 7.312129 8.096604 9.552927 10.011805 9.427563 10.833624 10.164634 8.716025 6.547693 7.487311 11.986923 11.588680 11.975773 11.155327 9.733774 11.098997 8.779384 7.445177 9.152510 5.234390 3.689504 3.112140 2.539212 5.513010 6.638157 5.995083 0.000000 5.269284 4.301005 5.352508 2.660070 5.002993 8.608451 7.403458 9.390955 9.640022 8.371054 6.301579 10.771918 10.350931 7.883224 5.599647 2.174615 6.823665 1.102395 7.112821 7.936020 8.830782 9.588897 9.221642 10.441106 9.410935 7.842689 5.795398 6.823444 11.303994 10.813599 11.448451 11.142412 9.777527 10.931849 7.971677 6.889262 8.665456 6.013827 4.797488 2.536533 3.109798 6.727679 7.634444 7.290238 1.792025 0.000000 6.440928 4.917435 5.593029 3.395129 5.463445 9.500201 8.313975 10.482871 10.339342 9.200794 7.439005 11.838666 11.075884 8.444677 5.863814 2.156778 6.784196 1.105675 7.808576 8.874945 10.044643 10.704774 9.751831 11.133676 10.231732 8.826258 6.884888 8.128490 12.482198 11.848250 12.417662 11.743131 10.488976 11.786633 8.496853 7.408691 9.076322 6.551648 5.020511 2.542377 2.544566 6.406344 7.654412 7.264253 1.790004 1.790212 0.000000 0.5228901 0.1593976 0.1455276 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= 245 245 245 245 245 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 72853 LenC2= 13104 LenP2D= 38754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.82D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 242 242 242 242 242 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1492.29031842899 -1491.82364120710 0.466677221890 -1492.56555397150 -0.741912764393 -1492.87920580076 -0.313651829264 -1492.93224194383 -0.053036143068 -1492.94524147098 -0.012999527153 -1492.94636036567 -0.001118894686 -1492.94652274541 -0.000162379743 -1492.94655030306 -0.000027557652 -1492.94656029399 -0.000009990926 -1492.94666507573 -0.000104781746 -1492.94666458023 0.000000495503 -1492.94666549714 -0.000000916913 -1492.94666566854 -0.000000171400 -1492.94666572078 -0.000000052231 -1492.94666572256 -0.000000001784 -1492.94666572266 -0.000000000100 -1492.94666572268 -0.000000000025 -1492.94666572 18 1.488929708847e+03 -7.254754202506e+03 2.391565207489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916613. IVT= 215748 IEndB= 215748 NGot= 4160749568 MDV= 3636123516 LenX= 3636123516 LenY= 3636058559 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.59188032e+00 -1.45241792e+00 -4.08569024e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001448161 0.005579587 -0.080626943 0.010332096 0.014308716 0.007622558 -0.024258645 -0.029044846 0.034775438 0.004786594 0.003740598 -0.061222484 -0.011954768 0.053042343 0.067258149 -0.003545425 0.004107487 -0.001556150 0.003649094 0.004454134 -0.004816655 -0.007958702 0.009555559 0.006179485 0.012738273 -0.013674190 -0.006366379 -0.002521944 -0.008555619 0.016646194 0.000460832 0.003576622 0.014783843 -0.019215441 0.005381485 -0.014781542 -0.012748359 -0.018569389 0.000361625 0.006978479 0.009857174 0.018163109 0.002913090 -0.034133562 -0.014263532 0.035196584 -0.008347196 0.023447263 -0.000310913 0.000743295 0.006323754 -0.001719072 0.002276970 -0.008973669 0.003917796 -0.001449650 0.003564522 -0.000500933 -0.001036233 -0.002885946 0.004416629 0.004302580 -0.001101370 0.001157162 -0.004599749 -0.001096294 0.003533617 0.003712207 0.004424824 -0.003677972 0.003213320 -0.000037923 -0.006016446 -0.000102378 -0.002607012 0.002356540 0.001436461 -0.003745396 -0.003273856 0.001446098 0.008280732 0.001432901 0.004383285 -0.006272487 -0.003753911 0.001657298 -0.004061148 0.000930497 0.002718898 0.004306224 -0.001358075 -0.005269834 0.002528542 -0.001161203 -0.004920335 0.002062075 0.004946157 0.000902823 -0.001886743 -0.003542300 0.001058541 -0.004815313 0.001663800 0.003948195 0.003455946 0.006246511 -0.000328880 -0.002330003 -0.001831947 -0.003824972 0.001549981 -0.005237587 0.002317665 -0.010592351 0.006796740 -0.000744209 -0.006189187 -0.000088650 0.004162770 0.007189887 -0.002382875 -0.008066190 0.005456771 0.003947537 -0.001952187 0.003001349 -0.006923982 -0.000668016 0.002528378 0.000456583 -0.004915902 -0.004248284 0.000482579 -0.005250375 -0.003762152 0.002162594 0.005395655 -0.000501637 0.003928481 -0.001826052 0.004829951 0.080626943 0.014177933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1493.02596448963 -1493.02612907572 -0.000164586090 -1493.02612790173 0.000001173988 -1493.02613585553 -0.000007953801 -1493.02613338703 0.000002468498 -1493.02613686236 -0.000003475327 -1493.02613693667 -0.000000074317 -1493.02613703677 -0.000000100100 -1493.02613703928 -0.000000002506 -1493.02613703982 -0.000000000537 -1493.02613703997 -0.000000000150 -1493.02613703994 0.000000000029 -1493.02613704 12 1.486934198784e+03 -7.086076131940e+03 2.309594577255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916613. IVT= 215748 IEndB= 215748 NGot= 4160749568 MDV= 3636123516 LenX= 3636123516 LenY= 3636058559 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -88.214995 -76.607727 -18.899499 -18.898376 -18.863648 -14.256590 -10.092548 -10.089134 -10.088189 -10.085098 -10.068260 -10.054786 -10.052202 -10.031699 -10.030078 -10.009347 -9.979597 -9.974904 -7.814818 -6.578085 -5.837822 -5.834513 -5.823506 -4.794712 -4.794089 -4.793689 -1.069223 -1.054064 -1.029429 -0.992835 -0.871236 -0.850063 -0.846361 -0.813718 -0.793390 -0.780658 -0.767553 -0.735040 -0.715268 -0.701618 -0.670135 -0.656570 -0.652706 -0.621022 -0.616272 -0.592179 -0.587294 -0.570698 -0.565401 -0.553894 -0.533587 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74115 1.22719 0.97974 1.00681 1.09014 0.89591 1.79301 1.80672 1.79259 0.21196 0.20982 0.21268 0.62527 0.80219 0.60723 0.48806 0.83185 0.60568 0.74234 1.22716 0.95582 1.02532 1.03676 0.41976 1.82897 1.82803 1.83017 0.16549 0.16589 0.16498 0.54738 0.53437 0.56076 0.30148 0.27877 0.29047 1.13251 0.85929 0.94425 0.96409 1.26053 0.98139 1.13532 0.48074 0.30556 0.41215 1.13252 0.85928 0.94538 0.96657 0.98463 1.26896 1.11989 0.29336 0.49534 0.43220 1.13270 0.85910 0.96012 1.02515 1.13221 1.17088 1.01188 0.47818 0.48953 0.37750 1.15955 0.83074 0.83010 0.81040 0.98391 0.98827 0.98679 0.18760 0.17062 0.16328 1.17441 0.81402 0.73745 0.63009 0.77068 0.90188 0.93543 0.03320 0.11326 0.15371 1.17438 0.81412 0.73682 0.63022 0.86373 0.93618 0.81110 0.05663 0.16626 0.10031 1.17438 0.81411 0.73706 0.63483 0.92527 0.80052 0.88588 0.16966 0.04360 0.11544 1.17439 0.81409 0.73764 0.63521 0.95876 0.80806 0.83917 0.15122 0.10728 0.06673 1.17430 0.81421 0.70797 0.84960 0.83111 0.88926 0.92732 0.18876 0.17437 0.25721 1.17418 0.81437 0.72102 0.71621 0.85424 0.93677 0.94022 0.11432 0.20308 0.22946 1.17418 0.81437 0.72083 0.71710 0.93315 0.88708 0.91161 0.20798 0.15528 0.18632 1.17415 0.81431 0.71746 0.74397 0.93045 0.93531 0.87409 0.18292 0.21490 0.14892 1.17448 0.81421 0.75273 0.61380 0.92422 0.84782 0.78870 0.16981 0.05235 0.09473 1.17451 0.81422 0.75452 0.61422 0.78237 0.96754 0.80312 0.05467 0.17432 0.09273 1.17421 0.81438 0.72748 0.67997 0.94089 0.85158 0.92958 0.22018 0.09989 0.20314 1.17421 0.81438 0.72760 0.68083 0.87384 0.93205 0.91735 0.12897 0.20742 0.18439 0.50773 0.18595 0.51060 0.22385 0.51328 0.23794 0.51303 0.22678 0.51194 0.21870 0.51322 0.22616 0.51370 0.24081 0.51416 0.23316 0.50400 0.16905 0.50864 0.18953 0.50299 0.23080 0.50929 0.24784 0.50976 0.24739 0.50302 0.23015 0.50956 0.24390 0.51009 0.25004 0.50304 0.24120 0.49912 0.17795 0.51042 0.25766 0.51312 0.25671 0.51289 0.24616 0.51280 0.23935 0.51417 0.25481 0.50729 0.25149 0.50791 0.25985 0.50423 0.26789 0.50764 0.25694 0.50703 0.25008 0.50368 0.26820 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S P O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.072009 1.096090 -0.475831 -0.498138 -0.637254 -0.111260 -0.264132 -0.289750 -0.300751 -0.292548 -0.814113 -0.703881 -0.707892 -0.736475 -0.232849 -0.232209 -0.641306 -0.641027 0.306318 0.265550 0.248785 0.260190 0.269362 0.260618 0.245494 0.252685 0.326958 0.301826 0.266210 0.242862 0.242850 0.266825 0.246543 0.239878 0.255753 0.322930 0.231921 0.230174 0.240942 0.247853 0.231018 0.241225 0.232242 0.227878 0.235418 0.242891 0.228118 1.00000 -3.25357095e+00 -1.69086182e-01 -1.48307175e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2698 -0.4298 -0.3770 8.2895 -42.3239 -105.6648 -121.7547 -10.9208 0.1122 5.4885 47.5906 -15.7503 -31.8402 -10.9208 0.1122 5.4885 -68.3059 50.7819 54.6564 -3.4153 30.3136 29.6875 -30.5100 30.4833 3.9521 22.8011 -5711.0339 -1777.6406 -1074.8762 369.1906 282.2148 301.3503 -79.0868 146.3666 -118.3718 -1329.5243 -1332.6045 -474.3893 -21.5675 0.8946 102.1692 0 -1493.026137 4.724E-9 4.119E-5 35.3824174,-11.7099881,-23.6724293,-8.1193204,0.0833968,4.0805991 C01 [X(C12H29N1O3P1S1)] -3.3753298 0.2731675 0.055354 @ 0.000030181 0.000039572 0.000005984 0.000029852 0.000196376 -0.000091597 0.000123982 -0.000156486 0.000120882 -0.000150372 -0.000171859 0.000083350 0.000002959 0.000008826 -0.000054341 -0.000002142 -0.000041059 -0.000072292 -0.000047794 -0.000084689 -0.000002078 0.000016850 -0.000022451 0.000010498 0.000011841 0.000037748 0.000000718 0.000014382 0.000010165 0.000015852 -0.000085646 0.000086331 -0.000044071 -0.000002621 -0.000019326 -0.000017251 -0.000039123 -0.000034810 0.000018119 -0.000048529 -0.000049016 -0.000018372 -0.000022774 0.000025117 -0.000011657 0.000043065 0.000064144 -0.000025448 -0.000001921 -0.000025779 -0.000003110 -0.000006666 0.000009743 0.000011338 0.000048523 0.000005168 0.000006174 -0.000002720 0.000022411 0.000033094 0.000001060 0.000009559 -0.000020936 -0.000001081 0.000025977 -0.000001118 -0.000008506 0.000002464 0.000008122 -0.000000004 -0.000001536 -0.000005109 0.000016785 0.000013281 0.000009950 -0.000001369 0.000007504 -0.000014007 0.000029444 0.000021637 0.000004125 0.000043386 -0.000008926 0.000016009 -0.000002748 -0.000008427 -0.000004841 0.000012389 0.000000234 -0.000023712 -0.000002394 0.000017720 -0.000001318 0.000006169 0.000003898 -0.000014051 -0.000015709 -0.000001331 0.000020482 0.000011888 -0.000010526 0.000015222 0.000018300 0.000023110 0.000000335 -0.000007656 0.000014706 0.000014126 0.000019617 0.000029293 -0.000031344 0.000009830 -0.000012848 -0.000001229 -0.000010957 -0.000014144 0.000014237 -0.000008485 -0.000007138 -0.000002732 -0.000002268 0.000005646 -0.000002709 -0.000011415 0.000002831 0.000016861 0.000000316 0.000006329 0.000021213 0.000003853 0.000002680 0.000017785 -0.000008062 -0.000001921 0.000004670 0.000000946 -0.000014267 -0.000004895 -0.000004651 -0.000005932 -0.000000929 269.1720609999998 AuxInfo=1/0/N:12,13,14,8,9,10,7,11,6,1;17,18,15,16,5,3,4,2/E:(1,2,3)(4,5,6);(1,2)(3,4)(6,7)/CRV:9.4,10.1;5.1/rA:47S1POOO1N4CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s6;s6;s1s7;s8;s9;s10;s3;s4;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000029997 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C12H29NO3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.1720609999998 1 1 AuxInfo=1/0/N:12,13,14,8,9,10,7,11,6,1;17,18,15,16,5,3,4,2/E:(1,2,3)(4,5,6);(1,2)(3,4)(6,7)/CRV:9.4,10.1;5.1/rA:47S1POOO1N4CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s6;s6;s1s7;s8;s9;s10;s3;s4;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8521.inp" -scrdir="/scratch/" chk=000029997-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 000029997 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000457 0.000109 0.110183 0.025276 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.610004e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1796.5212898348 254 572 254 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.1720609999998 AuxInfo=1/0/N:12,13,14,8,9,10,7,11,6,1;17,18,15,16,5,3,4,2/E:(1,2,3)(4,5,6);(1,2)(3,4)(6,7)/CRV:9.4,10.1;5.1/rA:47S1POOO1N4CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s6;s6;s1s7;s8;s9;s10;s3;s4;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324756 0.000000 3.266785 1.721307 0.000000 3.118246 1.717373 2.770317 0.000000 3.274167 1.594238 2.728784 2.855740 0.000000 4.269990 4.890814 5.510337 6.422039 4.246999 0.000000 2.811431 3.544807 4.137740 5.080787 3.297153 1.555660 0.000000 4.769372 5.955425 6.659148 7.346197 5.517302 1.552262 2.524813 0.000000 5.305726 5.613130 5.817009 7.278322 4.923900 1.551900 2.517258 2.561107 0.000000 4.872095 5.071685 5.974580 6.464470 4.024348 1.556614 2.569401 2.527847 2.526186 0.000000 1.899954 3.100116 4.221566 4.273672 3.080921 2.616123 1.535982 3.130296 3.931857 3.066511 0.000000 6.297086 7.373918 8.050190 8.786779 6.761549 2.615437 3.937968 1.534094 3.061746 3.136827 4.600358 0.000000 5.601153 6.188895 6.084553 7.857181 5.840155 2.610164 3.099599 3.067339 1.533547 3.938201 4.571749 3.549098 0.000000 5.126025 4.604360 5.419059 5.990052 3.238700 2.617128 3.115226 3.942161 3.075844 1.533511 3.625032 4.572999 4.545584 0.000000 3.650400 2.798037 1.505842 3.251667 4.128940 6.543118 5.068025 7.504728 6.843704 7.205939 5.060730 8.950576 6.835383 6.815649 0.000000 4.583705 2.793098 3.584240 1.516690 3.383439 7.437587 6.227748 8.489960 8.213916 7.245904 5.496288 9.856942 8.926778 6.507747 4.154903 0.000000 5.046534 4.058698 2.419305 4.589951 5.125646 7.357805 5.997148 8.401039 7.356980 8.084952 6.282330 9.762558 7.191395 7.579604 1.523730 5.211985 0.000000 5.400621 4.052307 4.814342 2.417791 4.802799 8.681614 7.429327 9.598829 9.565704 8.497474 6.509281 10.996182 10.234173 7.867197 5.029392 1.522069 6.101822 0.000000 3.035520 2.996244 3.381928 4.669786 2.583228 2.145785 1.102463 3.457180 2.624297 2.824358 2.166831 4.731621 3.305440 2.792419 4.502825 5.669655 5.306913 6.992696 0.000000 2.920217 4.025714 4.300799 5.527693 4.116794 2.143288 1.101744 2.670981 2.731733 3.490767 2.175674 4.081513 2.717587 4.129253 4.953552 6.792860 5.791231 7.933342 1.794197 0.000000 4.442169 5.795434 6.742491 7.004225 5.410845 2.135893 2.740907 1.102775 3.480226 2.665635 2.754138 2.174217 4.091852 4.109653 7.569382 8.155814 8.625017 9.152193 3.748651 3.043960 0.000000 4.614457 6.040107 6.552263 7.434646 5.863555 2.139549 2.610957 1.102754 2.828521 3.456440 3.311248 2.182060 2.761191 4.733600 7.207652 8.690485 8.050708 9.762835 3.591273 2.284426 1.783569 0.000000 5.282025 5.131097 5.202843 6.824839 4.323262 2.132927 2.666280 3.478792 1.101833 2.720007 4.076180 4.082325 2.176989 2.670404 6.342319 7.624325 6.752663 9.044800 2.300104 3.043208 4.254677 3.767435 0.000000 6.260319 6.538090 6.825964 8.176167 5.683632 2.137265 3.449260 2.815510 1.102842 2.625840 4.724040 2.741261 2.185912 3.251796 7.909947 9.039108 8.406299 10.401450 3.598373 3.741779 3.751666 3.294445 1.782195 0.000000 5.909427 6.167143 7.013174 7.559964 5.073408 2.134345 3.485125 2.684460 2.711929 1.102530 4.065596 2.698441 4.117715 2.180781 8.243830 8.304795 9.059402 9.556686 3.787174 4.262368 2.955155 3.710201 3.082678 2.345969 0.000000 4.554740 4.975437 6.137192 6.166101 4.034293 2.139235 2.786588 2.658578 3.456754 1.103284 2.696888 3.397889 4.729021 2.184496 7.310382 6.977974 8.355153 8.101614 3.233975 3.736473 2.322236 3.610902 3.714536 3.619054 1.783800 0.000000 2.462204 2.952311 4.353891 3.989186 2.540844 2.967758 2.202834 3.669887 4.303894 2.835401 1.100224 4.987881 5.222888 3.121462 5.383676 5.001291 6.628238 6.042236 2.490410 3.103107 3.196445 4.109833 4.292510 4.969372 3.877901 2.296519 0.000000 2.404874 4.071600 5.205168 5.038012 4.131500 2.924711 2.223457 2.857539 4.363434 3.425048 1.102024 4.283843 4.891774 4.321383 5.886067 6.307687 7.146203 7.168514 3.114682 2.582372 2.193313 2.989947 4.744719 5.044082 4.256408 2.850130 1.806049 0.000000 6.740155 8.076137 8.792039 9.404666 7.591992 3.531796 4.664686 2.143349 4.062064 4.095026 5.139021 1.104445 4.300882 5.584104 9.584383 10.546826 10.447453 11.600519 5.571924 4.668293 2.476508 2.477964 5.114090 3.797287 3.689224 4.153153 5.604618 4.605971 0.000000 6.731721 7.608521 8.420837 8.972408 6.803902 2.944526 4.380073 2.213851 3.467041 2.881809 4.905869 1.102311 4.294030 4.276881 9.445108 9.924493 10.294023 11.069889 5.072425 4.760215 2.544407 3.119964 4.339121 2.932722 2.156386 3.085898 5.057518 4.634848 1.770973 0.000000 6.853353 7.798202 8.268105 9.316821 7.167903 2.939539 4.298613 2.213001 2.791928 3.618756 5.244169 1.102488 3.033576 4.870383 9.158436 10.371599 9.815695 11.585405 4.952679 4.313481 3.114141 2.561058 3.844573 2.289272 3.099815 4.143425 5.683545 5.069720 1.773221 1.794017 0.000000 6.545646 6.902882 6.610224 8.602367 6.485333 3.527726 4.065197 4.062244 2.142377 4.666563 5.578174 4.290193 1.104390 5.070075 7.361592 9.586417 7.511443 10.947445 4.067505 3.726832 5.118181 3.812550 2.483099 2.480846 4.720103 5.572647 6.160702 5.966428 5.055036 4.949698 3.559578 0.000000 4.954733 5.579763 5.300901 7.217435 5.485944 2.939553 2.837503 3.485085 2.211640 4.367976 4.273884 4.305564 1.102436 4.851544 5.899962 8.347539 6.226500 9.614697 2.960937 2.188665 4.364487 2.970121 2.542073 3.121457 4.782600 5.046199 5.038640 4.675624 4.975086 5.099167 3.959610 1.770730 0.000000 5.971663 6.894683 6.903130 8.503995 6.615737 2.932233 3.571294 2.793998 2.214256 4.309392 4.880836 3.038438 1.102624 5.203673 7.557856 9.659020 7.992089 10.900089 4.051434 3.065959 3.848994 2.296514 3.117115 2.569156 4.345183 4.970289 5.617669 4.956999 3.575372 3.957018 2.454173 1.773187 1.795122 0.000000 5.830236 5.197074 6.172899 6.382063 3.717353 3.529962 4.081895 4.663557 4.067380 2.136855 4.318437 5.127108 5.574431 1.105172 7.605267 6.719218 8.413961 8.017374 3.815435 5.134847 4.673331 5.566753 3.709776 4.054545 2.497211 2.457197 3.602399 4.923135 6.091806 4.613552 5.508835 6.070287 5.937687 6.169178 0.000000 4.367470 3.550907 4.415665 4.926865 2.139138 2.927720 2.832985 4.330142 3.496256 2.219559 3.158770 5.244559 4.796368 1.104092 5.839900 5.432359 6.656123 6.816794 2.274247 3.871404 4.400031 4.966141 2.940613 3.960326 3.124347 2.586430 2.578420 4.046869 6.205164 5.093225 5.583458 5.375632 4.852163 5.538143 1.774653 0.000000 5.829133 5.162360 5.669784 6.647212 3.811084 2.966971 3.593030 4.363216 2.834750 2.208567 4.428810 4.814009 4.276178 1.102800 7.074641 7.106932 7.633575 8.538781 3.106461 4.459993 4.767368 5.075475 2.198604 2.881614 2.523742 3.117028 4.077020 5.162446 5.894663 4.557481 4.864425 4.571012 4.673898 5.047053 1.769243 1.802977 0.000000 3.136978 3.071018 2.128858 3.650991 4.457750 6.191444 4.677941 6.968504 6.554117 7.033158 4.657005 8.436759 6.389933 6.880054 1.107155 4.822555 2.193588 5.613894 4.325644 4.372302 7.026070 6.548141 6.219237 7.647508 8.050572 7.097363 5.181572 5.344551 8.976948 9.024326 8.659539 6.997381 5.400666 6.990601 7.735626 5.982601 7.187430 0.000000 3.919490 2.974394 2.136764 2.793213 4.426175 7.276016 5.771979 8.200860 7.724126 7.813057 5.500619 9.682011 7.810424 7.389850 1.105278 3.568383 2.194684 4.187591 5.254673 5.745940 8.139098 7.951013 7.227530 8.774206 8.886370 7.793627 5.706272 6.277523 10.285310 10.126716 9.978608 8.387661 6.899476 8.503266 8.076982 6.355571 7.748823 1.806160 0.000000 4.835820 3.000372 4.058649 2.135474 3.052584 7.153269 6.115448 8.243089 7.966766 6.741401 5.373540 9.522097 8.848257 5.911680 4.916231 1.104470 5.959587 2.195822 5.552661 6.832795 7.880878 8.580600 7.363270 8.693744 7.753116 6.447404 4.686426 6.191068 10.248783 9.472697 10.064914 9.503335 8.393477 9.585814 5.970980 4.886621 6.549932 5.546756 4.492124 0.000000 5.069216 3.021291 3.274588 2.143102 3.591583 7.725648 6.505734 8.891409 8.310844 7.604747 6.009432 10.246970 8.955983 6.736239 3.811660 1.105888 4.596206 2.195935 5.800648 7.013197 8.682613 9.047965 7.614913 9.158694 8.653591 7.487553 5.590737 6.915529 10.997263 10.349656 10.659267 9.511774 8.335037 9.770736 7.015733 5.642993 7.180921 4.676111 3.264860 1.806531 0.000000 5.693936 4.285815 2.676654 4.672720 5.184594 7.869862 6.569422 9.034370 7.832478 8.431458 6.838653 10.366172 7.810269 7.736922 2.177393 4.969862 1.102351 5.878970 5.757286 6.510251 9.251154 8.787020 7.107425 8.834001 9.404065 8.724840 7.029743 7.777908 11.118433 10.812381 10.414846 8.065742 6.917991 8.688664 8.487738 6.779189 7.743807 3.109874 2.536697 5.691513 4.166320 0.000000 5.189072 4.349069 2.666243 5.224420 5.205749 6.883166 5.636332 7.938141 6.686085 7.714671 6.182566 9.219450 6.398120 7.249017 2.178705 5.924979 1.102684 6.957672 4.925982 5.344305 8.293387 7.549070 6.081984 7.719998 8.619394 8.108894 6.610233 7.049878 9.927143 9.791399 9.165220 6.616486 5.434258 7.224447 8.159546 6.427227 7.179662 2.538585 3.110949 6.545640 5.333161 1.791132 0.000000 5.634571 4.922968 3.393350 5.246823 6.121323 8.208291 6.810396 9.142081 8.219900 9.024667 7.035888 10.522455 7.915530 8.606257 2.158750 5.893081 1.105466 6.576727 6.219973 6.485535 9.350243 8.695354 7.687004 9.288390 9.999862 9.257332 7.459934 7.812241 11.140023 11.118307 10.572489 8.234358 6.893492 8.642943 9.456222 7.688775 8.680251 2.536763 2.541370 6.745983 5.301608 1.790159 1.790050 0.000000 5.488501 4.321104 4.795734 2.671699 5.351001 9.091390 7.732148 9.965971 9.929558 9.080228 6.853182 11.418136 10.448284 8.518692 4.673878 2.178561 5.686984 1.102633 7.312129 8.096604 9.552927 10.011805 9.427562 10.833624 10.164634 8.716025 6.547693 7.487312 11.986923 11.588680 11.975773 11.155327 9.733774 11.098997 8.779384 7.445177 9.152509 5.234390 3.689504 3.112141 2.539213 5.513009 6.638156 5.995083 0.000000 5.269285 4.301005 5.352508 2.660070 5.002993 8.608452 7.403459 9.390956 9.640022 8.371054 6.301579 10.771918 10.350931 7.883225 5.599647 2.174616 6.823665 1.102395 7.112822 7.936021 8.830782 9.588898 9.221642 10.441107 9.410936 7.842689 5.795398 6.823445 11.303994 10.813599 11.448451 11.142412 9.777527 10.931849 7.971678 6.889262 8.665456 6.013826 4.797488 2.536533 3.109798 6.727679 7.634443 7.290239 1.792025 0.000000 6.440929 4.917436 5.593030 3.395129 5.463446 9.500202 8.313976 10.482872 10.339342 9.200794 7.439006 11.838666 11.075884 8.444678 5.863815 2.156779 6.784197 1.105676 7.808577 8.874946 10.044643 10.704774 9.751831 11.133677 10.231732 8.826258 6.884888 8.128491 12.482198 11.848250 12.417663 11.743131 10.488977 11.786634 8.496854 7.408691 9.076322 6.551648 5.020511 2.542378 2.544567 6.406344 7.654412 7.264254 1.790004 1.790211 0.000000 C12H29NO3PS(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.1720609999998 AuxInfo=1/0/N:12,13,14,8,9,10,7,11,6,1;17,18,15,16,5,3,4,2/E:(1,2,3)(4,5,6);(1,2)(3,4)(6,7)/CRV:9.4,10.1;5.1/rA:47S1POOO1N4CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s6;s6;s1s7;s8;s9;s10;s3;s4;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5228901 0.1593976 0.1455276 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= 72853 LenC2= 13104 LenP2D= 38754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.82D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 242 242 243 243 243 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1492.38655396075 -1491.89657167565 0.489982285097 -1492.52133254677 -0.624760871112 -1491.09173357194 1.429598974826 -1492.97547430602 -1.883740734084 -1493.01691638505 -0.041442079025 -1493.02359065295 -0.006674267900 -1493.02528493614 -0.001694283191 -1493.02560990686 -0.000324970718 -1493.02563611124 -0.000026204381 -1493.02563815204 -0.000002040797 -1493.02619676104 -0.000558608999 -1493.02619564080 0.000001120237 -1493.02619729066 -0.000001649865 -1493.02619868987 -0.000001399210 -1493.02619872928 -0.000000039411 -1493.02619873195 -0.000000002668 -1493.02619873215 -0.000000000199 -1493.02619873225 -0.000000000098 -1493.02619873222 0.000000000033 -1493.02619873 20 1.486933876015e+03 -7.086075637736e+03 2.309594273154e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215668 IEndB= 215668 NGot= 402653184 MDV= 402518927 LenX= 402518927 LenY= 402453970 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652456 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= 750000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 2.82D+02 7.08D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.66D+02 3.06D+00. 141 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 5.19D-01 9.23D-02. 141 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.18D-04 6.74D-04. 62 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 7.32D-09 7.06D-06. 3 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 3.19D-13 7.85D-08. 1 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.49D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 630 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.577 3.112 181.089 -7.979 2.465 168.543 346.438 16.135 294.108 -9.337 15.120 353.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5752.200S Mon May 1 23:50:51 2017 -88.21498 -76.60773 -18.89953 -18.89838 -18.86366 -14.25660 -10.09256 -10.08914 -10.08820 -10.08511 -10.06826 -10.05479 -10.05220 -10.03170 -10.03008 -10.00935 -9.97960 -9.97490 -7.81481 -6.57809 -5.83781 -5.83450 -5.82350 -4.79471 -4.79409 -4.79369 -1.06923 -1.05407 -1.02943 -0.99284 -0.87124 -0.85007 -0.84636 -0.81372 -0.79339 -0.78066 -0.76756 -0.73504 -0.71527 -0.70162 -0.67014 -0.65657 -0.65271 -0.62103 -0.61628 -0.59219 -0.58730 -0.57070 -0.56541 -0.55390 -0.53359 -0.52549 -0.52285 -0.51462 -0.50475 -0.49769 -0.49447 -0.48848 -0.48554 -0.48150 -0.47752 -0.47090 -0.46275 -0.46131 -0.45680 -0.45266 -0.44991 -0.44120 -0.43655 -0.43474 -0.43263 -0.42404 -0.41710 -0.41103 -0.40575 -0.38896 -0.36156 -0.35566 -0.35421 -0.34846 -0.33067 -0.20362 -0.14781 -0.11674 -0.09776 -0.09026 -0.07415 -0.06359 -0.06078 -0.05692 -0.05513 -0.05279 -0.04566 -0.03937 -0.02297 -0.01725 -0.01080 -0.00519 -0.00084 0.00179 0.00568 0.01155 0.01382 0.02428 0.02696 0.03206 0.03344 0.03663 0.03881 0.04279 0.04490 0.05224 0.06153 0.06863 0.07628 0.07918 0.08305 0.08431 0.08656 0.08832 0.09558 0.09918 0.10183 0.10342 0.10989 0.11004 0.11275 0.12741 0.14943 0.16066 0.16458 0.16750 0.17214 0.17338 0.17677 0.18378 0.18595 0.18789 0.19417 0.19516 0.19668 0.20559 0.20626 0.21028 0.21377 0.22389 0.23505 0.23697 0.25792 0.26252 0.28314 0.28782 0.29426 0.30884 0.31239 0.32689 0.33493 0.34114 0.35525 0.37686 0.37864 0.39428 0.40749 0.43417 0.43841 0.44802 0.46337 0.48851 0.51405 0.53644 0.55851 0.59378 0.60973 0.61962 0.64354 0.65408 0.66570 0.67215 0.69216 0.72162 0.74518 0.75604 0.76790 0.77177 0.79454 0.79763 0.81677 0.82372 0.83237 0.84256 0.85346 0.85535 0.86421 0.87665 0.89539 0.91563 0.91860 0.93689 0.94499 0.95102 0.96488 0.96797 0.97637 0.98831 0.99457 0.99669 1.00294 1.00618 1.00851 1.01351 1.02707 1.03527 1.06761 1.10755 1.11246 1.13342 1.14588 1.15655 1.16178 1.19215 1.20058 1.21960 1.26191 1.31668 1.39851 1.43499 1.45198 1.56560 4.52881 4.61605 4.67697 5.02365 5.02764 5.09215 6.13071 7.28120 22.31119 22.38162 22.39678 22.41055 22.41227 22.43862 22.48991 22.49341 22.50458 22.52666 22.53078 22.53461 31.32791 41.33266 41.34732 41.40890 166.49148 191.51736 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S P O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.071941 1.095515 -0.475723 -0.497985 -0.637125 -0.111304 -0.264505 -0.289870 -0.300344 -0.292556 -0.813903 -0.703768 -0.708094 -0.736478 -0.232772 -0.232012 -0.641285 -0.641107 0.306455 0.265639 0.248828 0.260200 0.269325 0.260526 0.245491 0.252702 0.326934 0.301795 0.266191 0.242838 0.242819 0.266841 0.246576 0.239899 0.255763 0.322921 0.231946 0.230157 0.240921 0.247807 0.230989 0.241227 0.232244 0.227881 0.235426 0.242911 0.228127 1.00000 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 S P O O O N C C C C C C C C C C C C 0.071941 1.095515 -0.475723 -0.497985 -0.637125 -0.111304 0.307589 0.219157 0.229507 0.205637 -0.185174 0.048080 0.045221 0.074152 0.238306 0.246784 0.060066 0.065357 1.00000 -3.37716037e+00 2.51570859e-01 5.56647039e-02 2.43576846e+02 3.11213609e+00 1.81089257e+02 -7.97893981e+00 2.46541787e+00 1.68542838e+02 -6.3104 -0.0009 -0.0005 0.0014 3.0256 8.1389 11.2059 16.5385 27.3521 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6365 16.4041 27.3102 42.8456 45.0085 58.8448 68.3062 79.1127 96.8087 102.8541 114.2201 115.8938 133.2792 143.3727 179.9778 195.3099 204.1604 215.2570 227.4858 234.2109 239.5654 255.7023 269.0352 280.0889 282.1899 290.2358 292.2383 303.9981 328.7446 357.9084 366.0869 380.5135 411.5663 440.4603 469.0737 483.8273 545.5888 632.0374 651.1831 692.3851 710.7230 756.9940 777.1089 788.0688 807.5689 809.5051 811.5257 847.7218 855.8639 862.2579 871.8638 903.4622 999.1177 1005.6951 1007.7950 1019.0489 1023.2640 1024.8252 1046.1529 1058.0942 1077.4700 1097.2678 1102.5625 1104.0922 1120.7903 1124.7868 1130.5213 1155.3564 1167.2155 1185.3642 1227.4200 1250.6504 1253.4268 1277.0715 1290.1837 1291.8467 1305.8471 1339.2385 1351.2471 1352.2277 1353.5754 1367.5823 1376.4407 1384.5189 1399.5206 1399.9676 1409.3326 1415.5070 1427.7983 1439.8554 1456.0742 1457.2969 1464.7294 1470.9297 1474.1023 1474.6422 1475.7775 1477.0055 1482.7909 1484.8275 1484.9448 1487.3498 1492.5233 1495.2171 1497.2392 1505.9861 2986.3772 2993.0378 3000.7209 3002.0410 3005.5066 3006.0034 3006.4998 3034.6656 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