Gaussian 09 GINC-KIMIK2072 CBGUSER 000126346 EM64L-G09RevD.01 1-Jul-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 501.14296999999976 0 1 AuxInfo=1/0/N:24,25,26,20,18,19,17,22,23,30,21,27,28,13,11,12,10,14,15,29,16,9,1,8,5,6,7,4,3,2/E:(2,3)(5,6)(8,9)(12,13)(15,16)(18,19)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1,28.1/rA:44IOOO1OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s9;s10;s3s11;s3s12;s2s4s13;s10;s11;s12;s13;s8s17;s14;s15;s20s21;s18;s19;s5s22s25;s6s23s26;s7s8;s1s29;s17;s18;s19;s20;s22;s23;s24;s25;s26;s8;s5;s6;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5672.inp" -scrdir="/scratch/" chk=000126346.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000126346 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 44 127 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 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 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 5 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 29 30 30 30 9 16 14 15 16 27 41 28 42 29 21 29 40 10 11 12 13 17 14 18 15 19 16 20 22 23 21 31 25 32 26 33 24 34 24 27 35 28 36 37 27 38 28 39 30 43 44 2.1141 1.463 1.3715 1.3739 1.3739 1.2147 1.3606 0.9726 1.3607 0.9727 1.2284 1.3957 1.4021 1.0177 1.4948 1.516 1.5158 1.3831 1.386 1.3995 1.4062 1.3995 1.4062 1.4549 1.3827 1.3988 1.399 1.398 1.0796 1.3959 1.0871 1.3961 1.087 1.3951 1.084 1.4051 1.3927 1.0876 1.3926 1.0875 1.0876 1.3914 1.0866 1.3915 1.0866 1.5156 1.0949 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 27 28 21 21 29 2 2 2 10 10 11 9 9 13 9 9 14 9 9 15 10 10 16 3 3 11 3 3 12 2 2 4 10 10 21 11 11 25 12 12 26 13 13 24 8 8 17 14 14 27 15 15 28 20 20 21 18 18 27 19 19 28 5 5 22 6 6 23 7 7 8 1 1 1 29 29 43 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 16 15 41 42 29 40 40 10 11 12 11 12 12 13 17 17 14 18 18 15 19 19 16 20 20 11 22 22 12 23 23 4 13 13 21 31 31 25 32 32 26 33 33 24 34 34 17 24 24 27 35 35 28 36 36 21 37 37 27 38 38 28 39 39 22 25 25 23 26 26 8 30 30 29 43 44 43 44 44 113.2214 118.494 108.9355 108.9117 128.1275 115.107 116.7652 101.5949 108.1754 108.1678 112.9269 112.953 112.2611 109.7958 130.0228 120.1813 119.984 121.6869 118.3121 119.9936 121.6856 118.304 109.1649 122.753 128.0821 123.5491 115.677 120.7737 123.5422 115.6724 120.7852 126.918 106.223 126.8589 118.3946 116.8937 124.7117 120.9119 120.638 118.449 120.9143 120.6313 118.4534 117.4084 121.8041 120.7875 119.701 119.6103 120.6888 120.16 119.6601 120.1794 120.1518 120.041 119.8067 120.574 119.0112 120.4149 120.0273 119.599 120.3732 120.024 119.2199 120.7556 120.0956 120.0915 119.8129 120.0982 120.0833 119.8185 126.8688 120.5394 112.5889 107.5102 111.5664 111.6079 110.5068 108.4227 107.206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 9 9 15 15 14 14 41 41 42 42 29 29 40 40 21 21 40 40 2 2 11 11 12 12 2 2 10 10 12 12 2 2 10 10 11 11 9 9 17 17 9 9 13 13 9 9 18 18 9 9 14 14 9 9 19 19 9 9 15 15 10 10 20 20 10 10 16 16 3 3 11 11 3 3 12 12 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 34 8 8 17 17 14 14 35 35 15 15 36 36 18 18 38 38 19 19 39 39 7 7 7 8 8 8 2 2 2 2 2 3 3 3 3 5 5 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 29 29 29 29 29 29 9 9 9 16 16 14 14 15 15 27 27 28 28 21 21 21 21 29 29 29 29 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 30 30 30 30 30 30 10 11 12 4 13 11 22 12 23 22 25 23 26 17 24 17 24 7 30 7 30 13 17 13 17 13 17 14 18 14 18 14 18 15 19 15 19 15 19 16 20 16 20 21 31 21 31 3 22 3 22 25 32 25 32 3 23 3 23 26 33 26 33 2 4 2 4 24 34 24 34 27 35 27 35 28 36 28 36 8 24 8 24 27 38 27 38 28 39 28 39 21 37 21 37 20 37 20 37 5 25 5 25 6 26 6 26 5 22 5 22 6 23 6 23 1 43 44 1 43 44 0.0107 119.0832 -119.0882 179.8989 -0.0173 -10.3805 169.7692 10.4175 -169.7564 -0.0076 -179.9769 -179.996 -0.0301 -0.0373 -179.9976 -179.8046 0.2351 -0.6153 -179.9984 179.1487 -0.2343 0.0007 179.9983 -115.6271 64.3706 115.6306 -64.3717 132.0699 -49.4585 -116.3035 62.1681 12.7955 -168.7329 -132.0416 49.4718 116.3228 -62.1639 -12.7627 168.7507 -0.0109 -179.9966 179.9912 0.0054 -179.9919 0.0467 0.0056 -179.9558 -1.8232 178.0198 179.6541 -0.503 -178.3281 1.2791 0.1682 179.7754 1.7527 -178.0649 -179.7099 0.4725 178.381 -1.2595 -0.1303 -179.7709 0.0172 -179.8991 -179.9981 0.0857 -0.0004 179.9883 -179.9833 0.0054 -179.6377 0.105 0.5076 -179.7497 179.6687 -0.0785 -0.5 179.7528 -179.9813 -0.0215 -0.0232 179.9366 0.1657 179.915 -179.4499 0.2994 -0.1878 -179.9386 179.4604 -0.2904 -0.0157 179.9956 179.9956 0.0068 179.9869 -0.0245 0.027 -179.9844 179.8665 -0.1641 0.1251 -179.9055 -179.861 0.173 -0.1132 179.9208 179.8008 -0.1686 0.0535 -179.9159 -179.7991 0.1668 -0.0523 179.9137 -87.2518 150.7753 33.5517 92.1752 -29.7977 -147.0214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 264 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 44 44 44 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= 21528 NPrTT= 111813 LenC2= 18347 LenP2D= 57097. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 329 RedAO= T EigKep= 3.10D-04 NBF= 329 NBsUse= 329 1.00D-06 EigRej= -1.00D+00 NBFU= 329 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00279 0.01117 0.01355 0.01441 0.01515 0.01631 0.01647 0.01744 0.01757 0.01879 0.01959 0.01997 0.02027 0.02041 0.02053 0.02076 0.02082 0.02086 0.02116 0.02117 0.02128 0.02143 0.02147 0.02162 0.02171 0.02171 0.02180 0.02192 0.02198 0.02201 0.02211 0.02225 0.02244 0.02326 0.04484 0.04574 0.04902 0.06301 0.06443 0.07719 0.11737 0.12542 0.13112 0.15292 0.15724 0.15915 0.15990 0.15997 0.15999 0.16000 0.16001 0.16003 0.16007 0.16014 0.16265 0.16474 0.16489 0.19043 0.21172 0.22453 0.22466 0.22532 0.23128 0.23472 0.23513 0.23624 0.23796 0.24406 0.24564 0.24707 0.24733 0.24771 0.24920 0.25021 0.25048 0.25095 0.25789 0.29051 0.30417 0.30963 0.31672 0.34252 0.34468 0.35087 0.35098 0.35126 0.35154 0.35161 0.35207 0.35269 0.35521 0.35853 0.36462 0.39135 0.39196 0.39909 0.41470 0.41717 0.41933 0.42079 0.42814 0.43675 0.44630 0.44740 0.45313 0.45533 0.45993 0.46056 0.46073 0.46348 0.46533 0.46765 0.47205 0.47731 0.48043 0.48266 0.49660 0.52624 0.52817 0.52834 0.53178 0.54214 0.57885 0.89884 0.96483 RFO step: Lambda=-3.30319265D-07. 1 2 3 0.00151588 0.00000133 0.00000000 0.00000097 0.00000087 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 4.21175 2.97676 2.67619 2.65817 2.65871 2.35537 2.64719 1.86962 2.64834 1.86928 2.39683 2.68745 2.60757 1.94138 2.88968 2.85785 2.85932 2.65969 2.65238 2.67373 2.68431 2.67989 2.67789 2.81076 2.66430 2.66497 2.65885 2.68836 2.06281 2.64793 2.06927 2.65334 2.06919 2.65541 2.06785 2.69975 2.66252 2.06995 2.65796 2.06337 2.07300 2.68114 2.06508 2.68543 2.07240 2.89792 2.07975 2.07946 1.92440 2.06497 1.94283 1.93844 2.24065 2.02747 2.01504 1.76972 1.86185 1.85937 1.99621 1.99761 1.95767 1.92885 2.22913 2.12520 2.11396 2.12111 2.04588 2.11566 2.11932 2.04586 1.92249 2.11511 2.24558 2.14307 2.00560 2.13448 2.13802 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-0.00118 -0.00069 -0.00085 -0.00036 -0.00148 -0.00099 0.00104 0.00067 0.00066 0.00029 0.00127 0.00090 -0.00026 -0.00005 -0.00027 -0.00006 -0.00010 -0.00016 -0.00008 -0.00015 0.00052 0.00065 0.00006 0.00018 -0.00054 -0.00042 -0.00006 0.00006 -0.00008 -0.00032 0.00027 0.00003 0.00024 0.00011 -0.00013 -0.00026 0.00007 0.00000 -0.00016 -0.00023 0.00005 0.00008 0.00030 0.00033 -0.00004 -0.00008 -0.00015 -0.00019 -0.00017 -0.00005 0.00005 0.00017 0.00008 0.00023 0.00015 0.00030 -0.00009 -0.00013 -0.00021 -0.00025 0.00013 0.00033 0.00026 0.00046 0.00009 0.00008 0.00007 0.00006 -0.00010 -0.00009 -0.00024 -0.00023 -0.00003 -0.00001 0.00001 0.00004 -0.00014 -0.00005 -0.00026 -0.00017 0.00015 0.00012 0.00019 0.00017 0.00006 -0.00004 -0.00015 -0.00024 -0.00080 -0.00060 -0.00048 -0.00090 -0.00070 -0.00057 4.21168 2.97528 2.67691 2.65822 2.65877 2.35526 2.64726 1.86962 2.64841 1.86929 2.39672 2.68743 2.60752 1.94138 2.88967 2.85807 2.85957 2.65971 2.65233 2.67377 2.68420 2.67991 2.67784 2.81058 2.66438 2.66496 2.65884 2.68838 2.06281 2.64797 2.06928 2.65335 2.06919 2.65534 2.06785 2.69984 2.66251 2.06994 2.65797 2.06337 2.07300 2.68113 2.06508 2.68541 2.07241 2.89789 2.07972 2.07940 1.92449 2.06496 1.94280 1.93841 2.24048 2.02773 2.01496 1.77002 1.86196 1.85960 1.99600 1.99737 1.95760 1.92871 2.22925 2.12521 2.11379 2.12127 2.04587 2.11551 2.11947 2.04584 1.92245 2.11509 2.24564 2.14308 2.00554 2.13453 2.13802 2.00857 2.13655 2.14405 1.87911 2.26003 2.04819 2.13370 2.10129 2.12844 2.07524 2.07944 2.12635 2.07591 2.08086 2.06133 2.10014 2.12172 2.14152 2.03186 2.10981 2.07268 2.07415 2.13634 2.07283 2.10361 2.10674 2.10673 2.09364 2.08281 2.07968 2.12612 2.07734 2.07986 2.09933 2.10397 2.14370 2.03434 2.10513 2.03614 2.14213 2.10490 2.19066 2.02400 2.06852 2.07435 1.83353 1.83313 1.90428 1.90242 1.91069 0.00195 2.09614 -2.09282 3.13825 -0.00281 0.09999 -3.03218 -0.09856 3.03416 -0.01714 3.12896 3.13174 -0.01504 0.00844 -3.13599 -3.12733 0.01142 0.00854 -3.13502 -3.13884 0.00078 -0.00029 3.13781 -1.99673 1.14136 1.99396 -1.15113 1.78284 -1.28452 -2.55860 0.65723 -0.24701 2.96882 -1.78290 1.28279 2.55928 -0.65822 0.24837 -2.96913 -0.00138 3.13761 -3.13972 -0.00073 -3.13570 0.00341 0.00204 3.14115 0.08521 -3.06649 -3.12753 0.00396 3.06675 -0.06316 -0.00338 -3.13328 -0.08769 3.06342 3.12672 -0.00536 -3.06430 0.06537 0.00430 3.13397 0.00265 -3.13837 -3.13609 0.00608 -0.00058 -3.14058 3.13789 -0.00212 3.13334 -0.00514 0.00111 -3.13737 -3.13313 0.00689 -0.00040 3.13962 3.13653 -0.00210 -0.00263 -3.14126 -0.00224 -3.13472 3.12764 -0.00484 0.00241 3.13581 -3.12724 0.00617 0.00049 -3.14002 3.14048 -0.00004 -3.13794 0.00258 0.00087 3.14139 3.13932 -0.00695 -0.00550 3.13142 -3.13926 0.00740 0.00390 -3.13262 -3.13846 0.00752 -0.00572 3.14027 3.13857 -0.00841 0.00519 3.14139 -3.12671 1.05668 -1.02901 0.01666 -2.08313 2.11436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000025 0.007431 0.001516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.493815e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 29 30 30 30 9 16 14 15 16 27 41 28 42 29 21 29 40 10 11 12 13 17 14 18 15 19 16 20 22 23 21 31 25 32 26 33 24 34 24 27 35 28 36 37 27 38 28 39 30 43 44 2.2288 1.5752 1.4162 1.4066 1.4069 1.2464 1.4008 0.9894 1.4014 0.9892 1.2683 1.4221 1.3799 1.0273 1.5292 1.5123 1.5131 1.4074 1.4036 1.4149 1.4205 1.4181 1.4171 1.4874 1.4099 1.4102 1.407 1.4226 1.0916 1.4012 1.095 1.4041 1.095 1.4052 1.0943 1.4286 1.4089 1.0954 1.4065 1.0919 1.097 1.4188 1.0928 1.4211 1.0967 1.5335 1.1006 1.1004 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 9 14 27 28 21 21 29 2 2 2 10 10 11 9 9 13 9 9 14 9 9 15 10 10 16 3 3 11 3 3 12 2 2 4 10 10 21 11 11 25 12 12 26 13 13 24 8 8 17 14 14 27 15 15 28 20 20 21 18 18 27 19 19 28 5 5 22 6 6 23 7 7 8 1 1 1 29 29 43 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 16 15 41 42 29 40 40 10 11 12 11 12 12 13 17 17 14 18 18 15 19 19 16 20 20 11 22 22 12 23 23 4 13 13 21 31 31 25 32 32 26 33 33 24 34 34 17 24 24 27 35 35 28 36 36 21 37 37 27 38 38 28 39 39 22 25 25 23 26 26 8 30 30 29 43 44 43 44 44 110.2598 118.3141 111.3159 111.0645 128.3797 116.1656 115.4535 101.3973 106.676 106.5342 114.3743 114.4546 112.1661 110.5149 127.7196 121.7652 121.1209 121.5309 117.2203 121.2186 121.4281 117.2192 110.1506 121.187 128.6621 122.7889 114.9122 122.2966 122.4994 115.0853 122.4131 122.8557 107.6771 129.4672 117.3513 122.2482 120.4003 121.9521 118.8974 119.1472 121.8312 118.9411 119.2243 118.1054 120.3266 121.5679 122.7021 116.4129 120.8848 118.7588 118.8409 122.4001 118.7664 120.5302 120.7033 120.7061 119.9538 119.3401 119.155 121.8143 119.0287 119.1656 120.2777 120.5549 122.8217 116.5622 120.6155 116.6614 122.7357 120.6022 125.5086 115.9771 118.5142 118.8411 105.0611 105.0268 109.1173 108.9938 109.4789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 16 16 9 9 15 15 14 14 41 41 42 42 29 29 40 40 21 21 40 40 2 2 11 11 12 12 2 2 10 10 12 12 2 2 10 10 11 11 9 9 17 17 9 9 13 13 9 9 18 18 9 9 14 14 9 9 19 19 9 9 15 15 10 10 20 20 10 10 16 16 3 3 11 11 3 3 12 12 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 34 8 8 17 17 14 14 35 35 15 15 36 36 18 18 38 38 19 19 39 39 7 7 7 8 8 2 2 2 2 2 3 3 3 3 5 5 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 29 29 29 29 29 9 9 9 16 16 14 14 15 15 27 27 28 28 21 21 21 21 29 29 29 29 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 30 30 30 30 30 10 11 12 4 13 11 22 12 23 22 25 23 26 17 24 17 24 7 30 7 30 13 17 13 17 13 17 14 18 14 18 14 18 15 19 15 19 15 19 16 20 16 20 21 31 21 31 3 22 3 22 25 32 25 32 3 23 3 23 26 33 26 33 2 4 2 4 24 34 24 34 27 35 27 35 28 36 28 36 8 24 8 24 27 38 27 38 28 39 28 39 21 37 21 37 20 37 20 37 5 25 5 25 6 26 6 26 5 22 5 22 6 23 6 23 1 43 44 1 43 0.1275 120.1188 -119.8962 179.7964 -0.1694 5.6841 -173.7699 -5.5893 173.8899 -1.0075 179.2517 179.4852 -0.8068 0.3715 -179.7828 -179.2113 0.6344 0.5851 -179.5335 -179.8296 0.0518 -0.0349 179.7642 -114.4101 65.389 114.2076 -65.9933 102.217 -73.5576 -146.5479 37.6774 -14.0677 170.1577 -102.2127 73.46 146.5978 -37.7295 14.1574 -170.1699 -0.0642 179.7747 -179.8773 -0.0384 -179.6571 0.2046 0.1216 179.9833 4.8521 -175.7337 -179.1976 0.2165 175.7425 -3.5946 -0.19 -179.5272 -5.0196 175.5391 179.1324 -0.3089 -175.5853 3.7393 0.2534 179.5781 0.1477 -179.8151 -179.6758 0.3614 -0.0362 -179.9467 179.7701 -0.1404 179.5293 -0.2901 0.0723 -179.747 -179.5054 0.3976 -0.0256 179.8773 179.7053 -0.1336 -0.1591 -179.9981 -0.123 -179.5988 179.2125 -0.2633 0.1305 179.6496 -179.1923 0.3268 0.0229 -179.9148 179.9322 -0.0055 -179.7848 0.1532 0.0638 180.0019 179.8715 -0.3979 -0.3159 179.4148 -179.8586 0.4267 0.2386 -179.4761 -179.8291 0.424 -0.3385 179.9146 179.8234 -0.4798 0.3056 180.0025 -179.1013 60.578 -58.9306 1.0061 -119.3146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 501.14296999999976 AuxInfo=1/0/N:24,25,26,20,18,19,17,22,23,30,21,27,28,13,11,12,10,14,15,29,16,9,1,8,5,6,7,4,3,2/E:(2,3)(5,6)(8,9)(12,13)(15,16)(18,19)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1,28.1/rA:44IOOO1OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s9;s10;s3s11;s3s12;s2s4s13;s10;s11;s12;s13;s8s17;s14;s15;s20s21;s18;s19;s5s22s25;s6s23s26;s7s8;s1s29;s17;s18;s19;s20;s22;s23;s24;s25;s26;s8;s5;s6;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.975169 0.000000 8.339808 4.075771 0.000000 9.707763 2.314703 6.363654 0.000000 8.997353 6.328809 4.732450 8.059877 0.000000 10.905903 6.328256 4.732603 8.057304 9.411758 0.000000 3.561577 6.319220 5.148630 7.585142 7.338716 7.356092 0.000000 3.629868 5.945206 6.355154 6.487575 8.308966 8.311899 2.353996 0.000000 7.876195 1.462976 2.921474 3.540256 5.690719 5.690828 5.008907 5.021549 0.000000 6.766752 2.292108 3.963090 3.485321 6.406455 6.407639 4.171229 3.669843 1.494788 0.000000 7.822596 2.412934 2.443596 4.473803 4.175200 6.413051 5.172059 5.552613 1.516017 2.509634 0.000000 8.446340 2.412671 2.443584 4.472620 6.412918 4.175468 5.177864 5.553011 1.515838 2.509863 2.517379 0.000000 7.408338 2.261094 5.180658 2.390005 7.248276 7.249298 5.231170 4.142042 2.355373 1.383119 3.425892 3.426095 0.000000 8.042716 3.577356 1.373878 5.783598 3.662241 5.969765 5.211864 6.149613 2.525342 3.559605 1.399455 2.811220 4.676282 0.000000 8.614845 3.577046 1.373937 5.782644 5.969666 3.662352 5.217967 6.150560 2.525323 3.560070 2.811264 1.399473 4.676616 2.361417 0.000000 8.778413 1.371509 5.250550 1.214678 7.215958 7.215685 6.464850 5.580176 2.367189 2.313182 3.400278 3.400072 1.454856 4.700393 4.700228 0.000000 5.469648 3.661394 4.256705 4.738336 6.665412 6.667521 2.846903 2.415773 2.611527 1.386000 3.264153 3.264552 2.400316 3.989452 3.990275 3.627376 0.000000 7.907716 2.924231 3.696317 4.467519 3.657430 7.805488 5.803178 5.915680 2.552488 3.136428 1.406175 3.833391 3.686573 2.408823 4.210948 3.590924 3.871702 0.000000 9.104498 2.924006 3.696309 4.465322 7.805510 3.657617 5.813286 5.916184 2.552349 3.136734 3.833478 1.406217 3.686954 4.210981 2.408773 3.590679 3.872200 5.052015 0.000000 6.999384 3.609131 6.386954 3.038531 8.234561 8.236075 5.362278 3.700632 3.682016 2.427779 4.659655 4.659923 1.382678 5.885136 5.885610 2.551444 2.828188 4.754443 4.754915 0.000000 4.835747 4.614556 5.647177 5.099920 7.716029 7.718808 3.003042 1.395739 3.835463 2.391261 4.527985 4.528526 2.746353 5.340671 5.341624 4.185843 1.397973 4.888534 4.889344 2.432023 0.000000 8.327958 4.732309 2.347281 6.829245 2.385621 7.047238 5.858403 6.978100 3.817897 4.734917 2.432782 4.204722 5.800726 1.398835 3.604060 5.812869 5.032594 2.782334 5.598635 6.941266 6.299847 0.000000 9.392322 4.731969 2.347384 6.827794 7.047147 2.385667 5.869443 6.980075 3.818048 4.735859 4.204856 2.433052 5.801494 3.604113 1.398968 5.812773 5.034179 5.598653 2.782506 6.942324 6.301756 4.671988 0.000000 5.733422 4.594273 6.569403 4.409563 8.435447 8.437581 4.391378 2.420801 4.249780 2.774206 5.098952 5.099289 2.373626 6.150227 6.150907 3.771117 2.435890 5.261620 5.262131 1.395118 1.405071 7.144599 7.146054 0.000000 8.204579 4.257749 4.158232 5.754848 2.384448 8.655809 6.395404 6.777300 3.835557 4.426895 2.437783 4.945877 5.037312 2.787237 5.013989 4.957148 4.942889 1.395943 6.254116 6.013623 5.924870 2.408797 6.338121 6.398171 0.000000 9.847987 4.257332 4.158278 5.752218 8.655853 2.384523 6.409797 6.778957 3.835544 4.427692 4.945997 2.437947 5.038072 5.014057 2.787223 4.956872 4.944232 6.254119 1.396056 6.014678 5.926715 6.338160 2.408888 6.399533 7.356505 0.000000 8.408783 5.006280 3.636181 6.817053 1.360611 8.324741 6.419805 7.264470 4.330190 5.088507 2.814592 5.095382 5.950581 2.419472 4.772513 5.918783 5.440596 2.414231 6.483403 6.996785 6.557104 1.392680 5.951590 7.253627 1.391387 7.393044 0.000000 9.981229 5.005756 3.636158 6.814774 8.324609 1.360707 6.434554 7.266712 4.330198 5.089472 5.095410 2.814763 5.951421 4.772471 2.419420 5.918519 5.442306 6.483300 2.414381 6.998008 6.559332 5.951516 1.392601 7.255313 7.392906 1.391492 7.166443 0.000000 2.948634 6.614374 6.123835 7.523215 8.124389 8.127779 1.228365 1.402061 5.460816 4.340422 5.785130 5.785599 5.133810 6.069667 6.070765 6.502253 2.956148 6.269516 6.270110 4.943705 2.516010 6.768495 6.770760 3.760190 6.953444 6.955306 7.182768 7.185329 0.000000 2.114057 8.105609 7.518660 8.881831 9.293459 9.296737 2.387051 2.428042 6.975003 5.820228 7.266201 7.266520 6.508370 7.495545 7.496529 7.916401 4.444497 7.681118 7.681432 6.126690 3.786307 8.092422 8.094546 4.814602 8.270190 8.271761 8.463063 8.465430 1.515624 0.000000 5.251233 4.154180 3.631583 5.591117 6.257960 6.259061 2.172238 2.723739 2.841447 2.107166 3.195444 3.195224 3.355909 3.535910 3.536340 4.417900 1.079579 3.982930 3.982371 3.905861 2.199697 4.505176 4.506137 3.441539 4.867698 4.867858 5.090115 5.090838 2.714139 4.220225 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0.11025 1.17432 0.81350 0.73349 0.66150 0.89013 0.93021 0.75404 -0.01092 0.17435 0.00521 1.17429 0.81354 0.75403 0.41230 0.91770 0.77270 0.94137 -0.15877 0.17528 -0.23821 1.17420 0.81386 0.74056 0.37329 0.85866 0.89440 0.89974 0.17582 -0.13281 -0.19149 1.17420 0.81386 0.74086 0.37205 0.85481 0.90831 0.88912 0.14462 -0.11285 -0.17718 1.17419 0.81375 0.75056 0.44164 0.92908 0.82458 0.92697 0.01090 0.22500 -0.11884 1.17433 0.81374 0.76992 0.31613 0.84025 0.85656 0.88069 0.18560 -0.05549 0.10046 1.17433 0.81375 0.76965 0.31806 0.86061 0.78549 0.93157 0.15772 0.01696 0.04978 1.17445 0.81380 0.80142 0.17242 0.87968 0.76342 0.87614 0.20181 0.15258 0.07356 1.17422 0.81383 0.74473 0.59638 0.90293 0.78745 0.98266 0.12397 0.20719 0.22352 1.17435 0.81396 0.75251 0.56101 0.78253 0.92025 0.92501 0.22229 0.00626 0.18497 1.17434 0.81395 0.75208 0.55786 0.79681 0.91094 0.92060 0.19793 0.04604 0.17914 1.17434 0.81396 0.75322 0.55318 0.91808 0.75475 0.96128 0.07992 0.20199 0.16959 1.17434 0.81395 0.76939 0.26461 0.87934 0.81319 0.90804 -0.17063 0.16797 -0.18123 1.17419 0.81406 0.73701 0.56489 0.85774 0.90961 0.91880 0.26387 0.14646 0.19674 1.17421 0.81407 0.74108 0.55672 0.84639 0.90193 0.92906 0.23754 0.10508 0.21888 1.17429 0.81406 0.74513 0.56710 0.93935 0.80587 0.90492 0.21097 0.25228 0.07301 1.17427 0.81409 0.74548 0.54051 0.82126 0.94325 0.89530 0.22307 0.12881 0.11268 1.17425 0.81409 0.74122 0.54508 0.84598 0.92928 0.89357 0.24032 0.20041 0.08601 1.17438 0.81397 0.77912 0.27109 0.82950 0.80412 0.93384 0.13707 0.00109 -0.09074 1.17438 0.81398 0.77869 0.27246 0.80740 0.88715 0.87443 0.14306 -0.08558 -0.03159 1.17449 0.81416 0.78932 0.22004 0.90128 0.75989 0.84481 -0.00960 0.15236 0.08158 1.17429 0.81415 0.71078 0.92179 0.86902 0.82526 0.97430 0.15097 0.17851 0.33173 0.50846 0.17126 0.51801 0.23265 0.51819 0.23493 0.51541 0.20702 0.51379 0.23477 0.50973 0.20668 0.51815 0.24471 0.51405 0.22856 0.51789 0.25603 0.49819 0.18056 0.49286 0.14775 0.49268 0.14822 0.51231 0.20865 0.50434 0.16136 -4.8533 -3.4549 -2.1650 6.3386 -165.5581 -162.7672 -205.6060 9.4413 -18.4732 -4.6548 12.4190 15.2099 -27.6289 9.4413 -18.4732 -4.6548 156.9815 -162.9927 28.0481 144.7128 -79.0686 41.8887 61.3423 33.6738 -6.7192 -36.0063 -10201.1985 -4490.4839 -4537.8686 576.2925 -704.8284 -36.1645 32.5903 -816.4120 51.8978 -2227.7315 -2463.1201 -1327.1602 -21.0295 -304.4203 320.3513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501.14296999999976 AuxInfo=1/0/N:24,25,26,20,18,19,17,22,23,30,21,27,28,13,11,12,10,14,15,29,16,9,1,8,5,6,7,4,3,2/E:(2,3)(5,6)(8,9)(12,13)(15,16)(18,19)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1,28.1/rA:44IOOO1OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s9;s10;s3s11;s3s12;s2s4s13;s10;s11;s12;s13;s8s17;s14;s15;s20s21;s18;s19;s5s22s25;s6s23s26;s7s8;s1s29;s17;s18;s19;s20;s22;s23;s24;s25;s26;s8;s5;s6;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.442802 0.000000 10.448297 3.821336 0.000000 9.685122 2.339735 6.158802 0.000000 11.396701 6.319405 4.841754 8.033954 0.000000 11.570187 6.323813 4.762761 8.058045 9.580125 0.000000 4.424378 6.546361 6.334937 7.779765 7.863457 7.900995 0.000000 3.350164 6.125063 7.265664 6.646825 8.686226 8.772924 2.354955 0.000000 8.468633 1.575235 2.962247 3.651429 5.753536 5.754809 5.138667 5.121154 0.000000 7.083098 2.402429 4.331459 3.585648 6.558391 6.589323 4.275013 3.743260 1.529151 0.000000 8.929850 2.477026 2.477119 4.561222 4.243662 6.469724 5.348636 5.678424 1.512310 2.556197 0.000000 8.965602 2.475362 2.476811 4.555616 6.501325 4.244555 5.352420 5.691357 1.513088 2.558005 2.510618 0.000000 7.387928 2.344592 5.376211 2.474402 7.347180 7.389318 5.337857 4.218788 2.414060 1.407445 3.484257 3.484198 0.000000 9.920070 3.432789 1.406642 5.682582 3.732140 6.039439 5.978287 6.738037 2.549665 3.806058 1.414879 2.838856 4.813731 0.000000 9.954923 3.434635 1.406929 5.680989 6.105091 3.679233 5.985252 6.752644 2.554384 3.811569 2.843150 1.418138 4.817599 2.415664 0.000000 8.874235 1.416177 5.151943 1.246410 7.233125 7.258403 6.621947 5.692901 2.455989 2.373930 3.470362 3.467178 1.487388 4.657814 4.658755 0.000000 5.838387 3.785672 4.911960 4.870211 6.897839 6.943173 2.912553 2.496482 2.633349 1.403581 3.305814 3.312261 2.455781 4.404698 4.413735 3.711515 0.000000 8.739522 3.168208 3.737583 4.733820 3.684436 7.883361 5.547165 5.651509 2.559621 3.011121 1.420474 3.841765 3.674998 2.420382 4.258978 3.774036 3.604318 0.000000 8.811731 3.161393 3.735139 4.719361 7.909219 3.739176 5.552969 5.675582 2.556089 3.010084 3.837691 1.417076 3.670924 4.251485 2.420247 3.764123 3.613050 5.070699 0.000000 6.551902 3.719336 6.703931 3.163493 8.370953 8.435478 5.411959 3.725764 3.756041 2.454344 4.736562 4.739442 1.409889 6.101288 6.107375 2.611565 2.876461 4.700928 4.703420 0.000000 4.694744 4.748693 6.330715 5.241408 7.972517 8.043134 3.000669 1.422136 3.882380 2.414268 4.592202 4.600918 2.798933 5.774681 5.785601 4.270806 1.422618 4.629346 4.644021 2.462881 0.000000 10.658645 4.603382 2.374574 6.720147 2.467197 7.121245 6.708044 7.624976 3.857171 4.984620 2.474443 4.244970 5.949623 1.410240 3.665775 5.776062 5.462047 2.819018 5.653340 7.174996 6.768841 0.000000 10.719895 4.600948 2.374369 6.711943 7.203118 2.389848 6.718964 7.647382 3.858911 4.988539 4.246191 2.475850 5.950768 3.664382 1.407001 5.772171 5.472912 5.657761 2.821420 7.180231 6.783518 4.739315 0.000000 5.150094 4.719877 7.097800 4.543402 8.643115 8.720467 4.402310 2.423032 4.315159 2.800910 5.175440 5.182094 2.414321 6.493865 6.503103 3.843275 2.480205 5.093492 5.104201 1.405183 1.428647 7.518975 7.530298 0.000000 9.545817 4.397242 4.214182 5.918379 2.398507 8.754996 6.313973 6.660993 3.853749 4.388091 2.467360 4.973024 5.048345 2.810059 5.084356 5.069822 4.820288 1.401226 6.292623 6.001108 5.798051 2.456465 6.421603 6.320569 0.000000 9.646673 4.391429 4.211814 5.902665 8.801894 2.477374 6.325605 6.695065 3.852743 4.390334 4.971216 2.465435 5.046800 5.078718 2.807102 5.060787 4.833762 6.295049 1.404086 6.007016 5.819190 6.418685 2.456181 6.336812 7.424013 0.000000 10.480621 4.985497 3.672928 6.809661 1.400834 8.412547 6.855345 7.583778 4.354616 5.208120 2.844360 5.126574 6.035069 2.426076 4.836932 5.935520 5.626099 2.431767 6.529806 7.121985 6.770204 1.408946 6.027525 7.435131 1.418800 7.469426 0.000000 10.574142 4.980930 3.670179 6.796809 8.482235 1.401441 6.869456 7.616491 4.355121 5.212181 5.125848 2.844257 6.035640 4.832472 2.421308 5.928880 5.640313 6.532934 2.436319 7.129039 6.791010 6.024910 1.406534 7.451395 7.470297 1.421067 7.244415 0.000000 3.258287 6.835289 7.249097 7.701911 8.622843 8.700299 1.268350 1.379867 5.598618 4.444952 5.962960 5.975606 5.229106 6.802339 6.816905 6.643554 3.049648 6.009822 6.033446 4.970676 2.522548 7.581515 7.605194 3.750846 6.861002 6.895535 7.602217 7.636341 0.000000 2.228760 8.357802 8.674670 9.116755 9.806220 9.910509 2.379972 2.505195 7.131637 5.960836 7.448958 7.468131 6.659366 8.239002 8.259407 8.105109 4.573913 7.418028 7.455544 6.229237 3.877157 8.930844 8.966188 4.897553 8.161370 8.215489 8.890376 8.942717 1.533513 0.000000 5.907548 4.353028 4.547938 5.773900 6.594711 6.630174 2.205607 2.755190 2.935576 2.190129 3.313057 3.320853 3.453996 4.132442 4.142706 4.562769 1.091590 3.732987 3.744293 3.967985 2.187940 5.105904 5.119751 3.468939 4.774595 4.791543 5.371459 5.389326 2.776115 4.283271 0.000000 8.145793 3.159813 4.638176 4.222770 4.554900 8.423134 5.444853 5.113335 2.761225 2.694359 2.172578 4.220775 3.050892 3.414352 4.928067 3.331097 3.285861 1.095010 5.255673 3.873176 4.039338 3.913991 6.328739 4.289832 2.158035 6.585363 3.422594 7.035993 5.676612 7.060459 3.685397 0.000000 8.223317 3.153057 4.635633 4.206838 8.430059 4.632019 5.448573 5.138555 2.757040 2.691712 4.215897 2.169971 3.045162 4.919838 3.415029 3.319814 3.293624 5.254617 1.094966 3.875478 4.054663 6.323473 3.916348 4.301487 6.581613 2.161398 7.031435 3.427483 5.700017 7.098688 3.694925 5.209845 0.000000 7.133222 4.223850 7.550936 3.001411 9.098676 9.167823 6.452107 4.608816 4.590067 3.443701 5.570149 5.572281 2.177885 6.941347 6.946699 2.899746 3.970571 5.458536 5.459732 1.094260 3.464013 7.991932 7.995852 2.186751 6.714706 6.718811 7.883616 7.888955 5.918682 7.080309 5.062136 4.567561 4.568662 0.000000 11.493022 5.442548 2.550828 7.621825 2.766705 7.071558 7.387245 8.506632 4.711840 5.920537 3.450648 4.825121 6.926725 2.163078 3.952009 6.699252 6.359443 3.913891 6.187103 8.182981 7.703629 1.095370 4.761546 8.513203 3.463316 6.753920 2.199744 6.135249 8.355761 9.664234 5.903346 5.008864 6.976763 9.009745 0.000000 11.554631 5.453310 2.579850 7.623509 7.204852 2.611794 7.407588 8.534945 4.728531 5.935947 4.849792 3.460943 6.937792 3.980412 2.175482 6.706200 6.380152 6.215942 3.913282 8.195931 7.725692 4.793823 1.091889 8.531282 6.785490 3.449139 6.169627 2.176896 8.385882 9.704035 5.927814 7.003695 5.008221 9.020636 4.564056 0.000000 4.621013 5.752814 8.185192 5.302899 9.556449 9.646631 4.889970 2.618095 5.411384 3.897744 6.243341 6.251214 3.415155 7.566646 7.576983 4.767061 3.465643 6.067873 6.081600 2.171919 2.186378 8.553902 8.567543 1.096986 7.232058 7.252533 8.398564 8.418675 3.994510 4.850941 4.364470 5.200886 5.216009 2.525830 9.557089 9.576354 0.000000 9.641212 5.164148 5.306039 6.369311 2.592616 9.829838 6.778232 6.965993 4.741842 5.055740 3.464250 5.966032 5.556636 3.902651 6.160395 5.631987 5.403346 2.184510 7.238854 6.332010 6.185065 3.436760 7.507271 6.607513 1.092794 8.422977 2.170692 8.531650 7.205138 8.407082 5.427733 2.510799 7.431951 6.961814 4.358671 7.876878 7.416079 0.000000 9.745953 5.144001 5.308310 6.330551 9.871787 2.746455 6.778360 6.985564 4.728435 5.039093 5.956271 3.455533 5.532070 6.153522 3.903761 5.601859 5.399522 7.230799 2.174134 6.313137 6.187368 7.504856 3.450363 6.601251 8.415037 1.096667 8.527628 2.192399 7.229042 8.456244 5.431896 7.421386 2.491632 6.939913 7.849738 4.357734 7.414331 9.385971 0.000000 2.664818 6.817896 8.242103 7.038359 9.517034 9.627106 3.222691 1.027336 5.958549 4.503820 6.561049 6.578789 4.723714 7.683294 7.701968 6.209911 3.388239 6.438041 6.472457 3.939180 2.089595 8.560704 8.590450 2.536020 7.437748 7.485460 8.444145 8.488679 2.044004 2.587750 3.766500 5.785366 5.822741 4.640887 9.470583 9.504493 2.276693 7.647169 7.682472 0.000000 12.074058 6.812223 4.818145 8.660035 0.989358 9.465573 8.345590 9.348043 6.217372 7.154462 4.726193 6.770030 8.014996 3.934240 6.171023 7.845654 7.495534 4.413676 8.180727 9.107908 8.649019 2.537826 7.127174 9.384273 3.245721 8.944311 1.987150 8.469366 9.200729 10.377733 7.105466 5.367460 8.806218 9.862424 2.417676 6.979500 10.329806 3.566651 10.032761 10.221552 0.000000 11.557703 6.711749 5.595099 8.238036 10.419843 0.989178 8.149509 8.877056 6.212747 6.887135 7.091717 4.719101 7.584495 6.806894 4.401834 7.498831 7.205837 8.489197 3.931154 8.522690 8.182732 7.959130 3.233515 8.786569 9.451394 2.540113 9.209138 1.984696 8.852507 10.009468 6.965302 8.934349 4.653006 9.202896 7.976859 3.583929 9.649075 10.509190 2.387217 9.667691 10.352830 0.000000 2.730083 8.838194 8.920795 9.688036 10.432699 9.669567 2.686365 3.209695 7.562449 6.470673 7.960852 7.688844 7.234327 8.647858 8.411339 8.653568 5.087459 8.095028 7.544133 6.865395 4.509220 9.390757 8.958161 5.564292 8.869919 8.132196 9.489853 8.825453 2.160637 1.100556 4.693041 7.821629 7.231297 7.729976 10.047142 9.667729 5.543659 9.206787 8.284493 3.336372 10.932033 9.708676 0.000000 2.729470 8.822930 8.886412 9.685888 9.532254 10.484387 2.673388 3.219216 7.543085 6.460534 7.647781 7.953062 7.232352 8.361773 8.634950 8.647504 5.077917 7.490356 8.105965 6.873445 4.513271 8.891379 9.388546 5.577006 8.058997 8.892439 8.746224 9.505423 2.158932 1.100404 4.674168 7.184777 7.839103 7.741997 9.595256 10.049135 5.565607 8.218809 9.227078 3.353718 10.097976 10.664501 1.797162 0.000000 0.1617803 0.0531400 0.0499569 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 21528 NPrTT= 111813 LenC2= 18134 LenP2D= 56108. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 329 RedAO= T EigKep= 3.67D-04 NBF= 329 NBsUse= 329 1.00D-06 EigRej= -1.00D+00 NBFU= 329 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 318 318 318 318 318 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1362.08250659704 -1361.93119791512 0.151308681924 -1362.36614824973 -0.434950334611 -1362.41654674537 -0.050398495642 -1362.56578093724 -0.149234191875 -1362.57586093715 -0.010079999904 -1362.57843715335 -0.002576216199 -1362.57885906987 -0.000421916524 -1362.57892905516 -0.000069985288 -1362.57893377325 -0.000004718087 -1362.57893419261 -0.000000419361 -1362.57893423508 -0.000000042470 -1362.57893423919 -0.000000004111 -1362.57893423986 -0.000000000671 -1362.57893423991 -0.000000000052 -1362.57893423991 0.000000000001 -1362.57893424 16 1.350301762684e+03 -8.754910132701e+03 3.253452054219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 347309 IEndB= 347309 NGot= 402653184 MDV= 402431086 LenX= 402431086 LenY= 402322404 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. -1.90941805e+00 -1.35926522e+00 -8.51764524e-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 53 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016433585 0.019163937 -0.003331129 0.047417750 0.006665576 0.012668338 0.005628362 0.003187270 -0.019047667 0.020039126 -0.003928908 0.048432072 -0.002554654 0.028320773 0.005259216 0.013359201 -0.004868556 -0.026533472 0.040285880 0.009595755 -0.021220770 -0.009272323 -0.003124299 -0.005504907 0.005084616 0.003143018 -0.012742752 -0.020211391 -0.003050244 -0.004843587 -0.001931529 -0.010707714 0.001904947 -0.005856745 0.006607645 0.006340711 0.001747576 -0.000759824 0.007360251 -0.002588925 0.017765705 0.005135876 0.004988686 -0.020502945 -0.001518309 -0.026671098 -0.002271569 -0.017090102 0.023758900 0.005771348 -0.009116420 -0.000926583 0.001314768 -0.001480090 -0.001569337 -0.000808894 0.000525691 -0.013755894 -0.003148967 0.003589056 0.002554565 0.003160415 -0.011092981 0.003484852 -0.005909387 -0.008545790 0.005478687 0.004377900 -0.014312920 -0.008265079 -0.003384203 0.010683827 -0.008304407 0.005227092 0.019864445 -0.008727922 -0.003236363 0.020242092 0.000430163 -0.017122406 -0.001721158 -0.006285069 0.013961323 0.005605850 -0.031175376 -0.011262240 0.020562718 0.009338365 -0.025182019 0.003587708 -0.007994395 0.000229105 -0.009825452 -0.001087790 -0.002633302 0.004601703 -0.001890815 0.001093167 0.005364159 0.001130654 -0.000800976 0.006883332 0.002844452 -0.002227381 -0.006080339 0.001343541 0.001857620 -0.003085999 -0.006827688 -0.001209736 0.000542841 -0.000278707 0.005249727 0.001031056 0.000986050 -0.007511186 0.002038951 -0.005068360 -0.000095815 -0.000374714 0.005886084 0.005685074 -0.014452775 0.002631042 -0.015693374 0.002201862 -0.009411985 0.001136140 0.002787775 -0.001328895 0.005926951 -0.005293147 0.048432072 0.012203277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1362.61433410799 -1362.61440102810 -0.000066920116 -1362.61439958536 0.000001442738 -1362.61440168686 -0.000002101493 -1362.61440170636 -0.000000019503 -1362.61440175759 -0.000000051225 -1362.61440176003 -0.000000002439 -1362.61440176023 -0.000000000209 -1362.61440176033 -0.000000000097 -1362.61440176028 0.000000000055 -1362.61440176 10 1.348370934070e+03 -8.637095035543e+03 3.195716582515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 347309 IEndB= 347309 NGot= 402653184 MDV= 402431086 LenX= 402431086 LenY= 402322404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 1.03853 0.95888 0.84437 1.05918 0.92708 0.55173 0.84802 0.65408 0.01684 0.02986 0.02145 1.13257 0.85903 0.96225 0.92883 1.15862 1.24045 0.96234 0.35436 0.44713 0.17591 1.13228 0.85936 0.94425 0.91105 1.21541 0.98608 1.24733 0.39091 0.16612 0.41855 1.13254 0.85913 0.97897 0.85278 1.28823 1.02962 1.05296 0.43283 0.37003 0.21903 1.13231 0.85944 0.94931 0.89830 1.18254 1.08210 1.19032 0.38803 0.34368 0.39829 1.13231 0.85944 0.94929 0.89813 1.23179 0.99346 1.22973 0.46356 0.20358 0.46319 1.13255 0.85915 0.97696 0.86995 1.14261 1.03798 1.18670 0.30856 0.37733 0.34018 1.15913 0.83110 0.82576 0.73826 0.99702 1.14019 0.98721 0.19421 0.46081 0.10118 1.17445 0.81345 0.72889 0.72191 0.86175 0.92184 0.74059 0.02666 0.11233 -0.01308 1.17435 0.81363 0.74817 0.48167 0.90368 0.76902 0.92833 -0.15259 0.22682 -0.25985 1.17423 0.81392 0.74060 0.39418 0.87571 0.89404 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0.22055 1.17434 0.81407 0.74596 0.59313 0.93666 0.79276 0.89671 0.18829 0.25252 0.07906 1.17431 0.81411 0.74624 0.55818 0.85407 0.94029 0.84413 0.16966 0.12832 0.16428 1.17429 0.81413 0.74067 0.55440 0.85555 0.93234 0.85601 0.15588 0.18871 0.15837 1.17448 0.81400 0.77680 0.32963 0.88117 0.78077 0.86063 0.03999 -0.01192 0.03959 1.17448 0.81401 0.77685 0.32958 0.82929 0.87180 0.82251 0.06419 -0.07043 0.06434 1.17453 0.81419 0.79304 0.22905 0.89053 0.74641 0.84773 -0.02748 0.14226 0.12153 1.17446 0.81409 0.72547 0.88801 0.76162 0.97033 0.87051 0.11066 0.29056 0.23626 0.50217 0.17273 0.51498 0.23799 0.51489 0.23958 0.51037 0.21735 0.50838 0.23397 0.50633 0.20838 0.51340 0.24956 0.51048 0.23299 0.51264 0.26164 0.48457 0.21508 0.48342 0.15608 0.48371 0.15654 0.50250 0.17724 0.50238 0.17627 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 I O O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.049991 -0.221499 -0.271343 -0.216122 -0.424311 -0.424454 -0.231955 -0.434876 -0.088793 0.366765 0.363486 0.359371 0.079004 0.155606 0.154230 0.100487 -0.541001 -0.331650 -0.325956 -0.369266 0.528110 -0.546150 -0.511116 -0.473506 -0.393583 -0.430368 0.314865 0.323386 0.268219 -0.841969 0.325109 0.247024 0.245528 0.272288 0.257647 0.285288 0.237044 0.256529 0.225720 0.300355 0.360503 0.359750 0.320259 0.321352 0.00000 -1.78808394e+00 -8.11541228e-01 -1.30027021e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5449 -2.0627 -3.3050 5.9861 -172.3694 -162.4998 -204.2983 7.3353 -20.2663 -4.6317 7.3531 17.2227 -24.5758 7.3353 -20.2663 -4.6317 260.0391 -37.3645 -64.2091 196.0919 50.4331 -9.7238 45.6471 55.0967 -45.1511 -25.4203 -13293.8837 -4416.9366 -3724.6513 -414.2320 -156.7188 -848.0188 -76.2894 -180.0373 -143.8200 -2804.1576 -2628.9796 -1256.2650 -230.7613 -217.8316 -62.2944 0 -1362.6144018 6.152E-9 5.783E-5 5.4668284,12.8046838,-18.2715122,5.453633,-15.0674856,-3.4435324 C01 [X(C22H14I1N1O6)] -1.7880839 -0.8115412 -1.3002702 @ 0.000009752 -0.000004915 0.000001700 0.000008937 0.000052737 -0.000360340 0.000078974 0.000021734 0.000008270 0.000024237 0.000013191 -0.000027596 0.000003971 0.000059814 -0.000003336 0.000025689 -0.000027191 -0.000058721 -0.000012642 0.000005619 -0.000018512 -0.000053170 0.000042863 -0.000043049 0.000203805 0.000022133 0.000262474 -0.000065735 -0.000004465 -0.000033664 -0.000077333 0.000048262 0.000026529 -0.000052334 -0.000076083 -0.000003684 0.000096442 0.000043757 0.000007224 -0.000040690 0.000046157 0.000001680 -0.000029396 -0.000063790 -0.000017174 -0.000218981 -0.000083553 0.000138095 0.000069127 -0.000000120 0.000016052 0.000021781 -0.000072208 -0.000023059 0.000001551 0.000045193 -0.000016962 -0.000040197 -0.000013940 -0.000011986 0.000024754 -0.000048274 -0.000001272 0.000014263 -0.000006655 -0.000020890 0.000006322 0.000035465 -0.000022808 0.000026054 -0.000011825 0.000043467 0.000018328 0.000020435 -0.000005771 0.000032527 -0.000003646 -0.000020945 -0.000020157 -0.000067515 0.000031617 -0.000068299 0.000010769 0.000081021 -0.000027936 -0.000016830 0.000074078 0.000052738 0.000017753 -0.000011312 -0.000025621 0.000010851 0.000000380 0.000003830 0.000013349 0.000004351 0.000010935 -0.000004890 0.000005068 0.000003898 0.000004095 -0.000000106 -0.000002764 -0.000003304 0.000007243 -0.000002544 -0.000002040 0.000005838 -0.000000500 0.000008694 -0.000005656 0.000004182 0.000001547 -0.000009834 -0.000000516 0.000002437 -0.000012929 -0.000005098 0.000013259 -0.000013860 -0.000000349 -0.000007729 -0.000004323 0.000000059 -0.000005054 0.000010712 -0.000008210 0.000009721 0.000010813 0.000010317 -0.000025809 0.000011178 501.14296999999976 AuxInfo=1/0/N:24,25,26,20,18,19,17,22,23,30,21,27,28,13,11,12,10,14,15,29,16,9,1,8,5,6,7,4,3,2/E:(2,3)(5,6)(8,9)(12,13)(15,16)(18,19)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1,28.1/rA:44IOOO1OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s9;s10;s3s11;s3s12;s2s4s13;s10;s11;s12;s13;s8s17;s14;s15;s20s21;s18;s19;s5s22s25;s6s23s26;s7s8;s1s29;s17;s18;s19;s20;s22;s23;s24;s25;s26;s8;s5;s6;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000126346 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H14INO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 501.14296999999976 0 1 AuxInfo=1/0/N:24,25,26,20,18,19,17,22,23,30,21,27,28,13,11,12,10,14,15,29,16,9,1,8,5,6,7,4,3,2/E:(2,3)(5,6)(8,9)(12,13)(15,16)(18,19)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1,28.1/rA:44IOOO1OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s9;s10;s3s11;s3s12;s2s4s13;s10;s11;s12;s13;s8s17;s14;s15;s20s21;s18;s19;s5s22s25;s6s23s26;s7s8;s1s29;s17;s18;s19;s20;s22;s23;s24;s25;s26;s8;s5;s6;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6716.inp" -scrdir="/scratch/" chk=000126346-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 000126346 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 44 127 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 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 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 5 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000419 0.000069 0.213680 0.025930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.299291e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2730.3931240161 329 771 329 104 104 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 44 44 44 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 0 501.14296999999976 AuxInfo=1/0/N:24,25,26,20,18,19,17,22,23,30,21,27,28,13,11,12,10,14,15,29,16,9,1,8,5,6,7,4,3,2/E:(2,3)(5,6)(8,9)(12,13)(15,16)(18,19)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1,28.1/rA:44IOOO1OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s9;s10;s3s11;s3s12;s2s4s13;s10;s11;s12;s13;s8s17;s14;s15;s20s21;s18;s19;s5s22s25;s6s23s26;s7s8;s1s29;s17;s18;s19;s20;s22;s23;s24;s25;s26;s8;s5;s6;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.442801 0.000000 10.448296 3.821336 0.000000 9.685121 2.339735 6.158801 0.000000 11.396700 6.319405 4.841753 8.033954 0.000000 11.570187 6.323813 4.762761 8.058044 9.580124 0.000000 4.424378 6.546360 6.334936 7.779764 7.863456 7.900994 0.000000 3.350164 6.125062 7.265664 6.646824 8.686225 8.772924 2.354955 0.000000 8.468633 1.575235 2.962246 3.651429 5.753535 5.754809 5.138667 5.121154 0.000000 7.083098 2.402429 4.331459 3.585648 6.558390 6.589324 4.275013 3.743260 1.529152 0.000000 8.929849 2.477026 2.477119 4.561222 4.243661 6.469724 5.348636 5.678423 1.512310 2.556197 0.000000 8.965602 2.475362 2.476811 4.555616 6.501325 4.244554 5.352420 5.691357 1.513089 2.558006 2.510618 0.000000 7.387928 2.344591 5.376211 2.474402 7.347180 7.389318 5.337857 4.218788 2.414060 1.407445 3.484257 3.484198 0.000000 9.920070 3.432790 1.406641 5.682582 3.732139 6.039439 5.978287 6.738037 2.549665 3.806058 1.414880 2.838857 4.813732 0.000000 9.954923 3.434635 1.406929 5.680989 6.105091 3.679232 5.985251 6.752643 2.554384 3.811570 2.843150 1.418138 4.817599 2.415664 0.000000 8.874234 1.416177 5.151943 1.246410 7.233125 7.258403 6.621947 5.692901 2.455990 2.373930 3.470362 3.467179 1.487387 4.657815 4.658755 0.000000 5.838386 3.785672 4.911960 4.870211 6.897840 6.943173 2.912552 2.496481 2.633350 1.403581 3.305815 3.312262 2.455782 4.404699 4.413736 3.711515 0.000000 8.739521 3.168208 3.737583 4.733820 3.684436 7.883361 5.547165 5.651508 2.559621 3.011121 1.420474 3.841765 3.674998 2.420382 4.258978 3.774035 3.604318 0.000000 8.811731 3.161392 3.735139 4.719360 7.909219 3.739176 5.552969 5.675582 2.556090 3.010084 3.837691 1.417077 3.670924 4.251486 2.420247 3.764123 3.613050 5.070699 0.000000 6.551902 3.719336 6.703930 3.163493 8.370953 8.435478 5.411958 3.725764 3.756041 2.454343 4.736562 4.739442 1.409888 6.101289 6.107374 2.611565 2.876461 4.700927 4.703420 0.000000 4.694743 4.748693 6.330715 5.241407 7.972516 8.043134 3.000669 1.422136 3.882381 2.414267 4.592202 4.600919 2.798933 5.774682 5.785601 4.270806 1.422618 4.629345 4.644021 2.462880 0.000000 10.658644 4.603382 2.374574 6.720147 2.467197 7.121245 6.708044 7.624976 3.857171 4.984620 2.474443 4.244969 5.949624 1.410240 3.665775 5.776062 5.462048 2.819019 5.653341 7.174996 6.768842 0.000000 10.719895 4.600948 2.374369 6.711943 7.203118 2.389847 6.718964 7.647382 3.858911 4.988540 4.246192 2.475850 5.950769 3.664382 1.407001 5.772171 5.472913 5.657762 2.821420 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1.401441 6.869456 7.616490 4.355121 5.212181 5.125848 2.844256 6.035640 4.832472 2.421307 5.928880 5.640313 6.532934 2.436319 7.129039 6.791010 6.024910 1.406534 7.451395 7.470297 1.421068 7.244416 0.000000 3.258286 6.835289 7.249097 7.701911 8.622843 8.700299 1.268350 1.379867 5.598619 4.444952 5.962960 5.975607 5.229106 6.802340 6.816905 6.643554 3.049648 6.009822 6.033446 4.970676 2.522548 7.581515 7.605195 3.750846 6.861002 6.895535 7.602218 7.636340 0.000000 2.228760 8.357802 8.674671 9.116755 9.806220 9.910509 2.379973 2.505195 7.131638 5.960836 7.448959 7.468132 6.659367 8.239003 8.259408 8.105110 4.573913 7.418028 7.455544 6.229238 3.877157 8.930845 8.966189 4.897554 8.161371 8.215489 8.890377 8.942717 1.533513 0.000000 5.907547 4.353028 4.547938 5.773899 6.594711 6.630174 2.205606 2.755189 2.935576 2.190129 3.313057 3.320854 3.453996 4.132443 4.142706 4.562769 1.091589 3.732987 3.744294 3.967984 2.187939 5.105904 5.119752 3.468939 4.774595 4.791543 5.371460 5.389326 2.776115 4.283271 0.000000 8.145792 3.159812 4.638176 4.222769 4.554901 8.423133 5.444852 5.113334 2.761225 2.694358 2.172578 4.220775 3.050891 3.414353 4.928067 3.331097 3.285862 1.095010 5.255673 3.873175 4.039338 3.913992 6.328739 4.289832 2.158035 6.585362 3.422594 7.035993 5.676613 7.060459 3.685397 0.000000 8.223316 3.153057 4.635633 4.206838 8.430059 4.632019 5.448572 5.138555 2.757040 2.691712 4.215897 2.169971 3.045161 4.919839 3.415029 3.319814 3.293624 5.254617 1.094966 3.875477 4.054663 6.323473 3.916349 4.301487 6.581613 2.161398 7.031435 3.427483 5.700017 7.098688 3.694924 5.209844 0.000000 7.133221 4.223850 7.550936 3.001411 9.098676 9.167823 6.452106 4.608815 4.590068 3.443701 5.570149 5.572281 2.177885 6.941347 6.946699 2.899746 3.970571 5.458536 5.459732 1.094260 3.464013 7.991932 7.995852 2.186750 6.714706 6.718811 7.883617 7.888955 5.918682 7.080309 5.062136 4.567560 4.568662 0.000000 11.493022 5.442548 2.550828 7.621825 2.766705 7.071557 7.387245 8.506632 4.711840 5.920537 3.450648 4.825121 6.926725 2.163078 3.952009 6.699252 6.359444 3.913891 6.187103 8.182981 7.703630 1.095370 4.761546 8.513204 3.463317 6.753920 2.199744 6.135249 8.355762 9.664234 5.903347 5.008865 6.976763 9.009745 0.000000 11.554631 5.453310 2.579850 7.623509 7.204852 2.611794 7.407588 8.534946 4.728531 5.935947 4.849792 3.460943 6.937792 3.980412 2.175482 6.706200 6.380153 6.215942 3.913282 8.195931 7.725692 4.793822 1.091889 8.531282 6.785490 3.449140 6.169627 2.176896 8.385883 9.704035 5.927814 7.003695 5.008222 9.020637 4.564056 0.000000 4.621012 5.752813 8.185191 5.302899 9.556448 9.646631 4.889970 2.618094 5.411384 3.897744 6.243340 6.251215 3.415155 7.566647 7.576982 4.767061 3.465643 6.067873 6.081600 2.171919 2.186378 8.553902 8.567543 1.096986 7.232058 7.252533 8.398565 8.418675 3.994510 4.850941 4.364469 5.200885 5.216009 2.525830 9.557089 9.576355 0.000000 9.641212 5.164148 5.306039 6.369311 2.592615 9.829838 6.778232 6.965993 4.741841 5.055740 3.464249 5.966032 5.556637 3.902650 6.160395 5.631986 5.403347 2.184510 7.238854 6.332010 6.185065 3.436761 7.507272 6.607513 1.092794 8.422977 2.170692 8.531650 7.205139 8.407082 5.427733 2.510799 7.431951 6.961814 4.358671 7.876878 7.416079 0.000000 9.745952 5.144000 5.308309 6.330550 9.871786 2.746455 6.778359 6.985563 4.728435 5.039092 5.956270 3.455532 5.532069 6.153522 3.903760 5.601858 5.399521 7.230798 2.174133 6.313136 6.187368 7.504855 3.450363 6.601250 8.415037 1.096666 8.527628 2.192399 7.229042 8.456245 5.431895 7.421386 2.491632 6.939912 7.849738 4.357734 7.414331 9.385971 0.000000 2.664818 6.817895 8.242102 7.038359 9.517033 9.627106 3.222690 1.027336 5.958549 4.503820 6.561049 6.578789 4.723714 7.683294 7.701968 6.209911 3.388238 6.438040 6.472457 3.939179 2.089595 8.560704 8.590450 2.536020 7.437748 7.485459 8.444145 8.488679 2.044003 2.587750 3.766499 5.785365 5.822741 4.640887 9.470583 9.504493 2.276693 7.647169 7.682471 0.000000 12.074058 6.812224 4.818145 8.660035 0.989359 9.465573 8.345590 9.348044 6.217372 7.154462 4.726194 6.770030 8.014996 3.934239 6.171023 7.845654 7.495535 4.413677 8.180727 9.107909 8.649019 2.537826 7.127174 9.384273 3.245722 8.944311 1.987150 8.469366 9.200730 10.377734 7.105467 5.367460 8.806218 9.862424 2.417676 6.979500 10.329806 3.566651 10.032760 10.221552 0.000000 11.557703 6.711749 5.595099 8.238036 10.419843 0.989179 8.149509 8.877057 6.212747 6.887136 7.091718 4.719102 7.584495 6.806894 4.401834 7.498832 7.205837 8.489198 3.931154 8.522690 8.182732 7.959130 3.233515 8.786569 9.451394 2.540114 9.209139 1.984696 8.852507 10.009469 6.965303 8.934349 4.653006 9.202896 7.976860 3.583930 9.649075 10.509190 2.387217 9.667691 10.352831 0.000000 2.730083 8.838194 8.920794 9.688036 10.432698 9.669567 2.686365 3.209695 7.562449 6.470673 7.960852 7.688844 7.234327 8.647858 8.411339 8.653568 5.087458 8.095028 7.544133 6.865395 4.509220 9.390757 8.958161 5.564293 8.869919 8.132196 9.489854 8.825452 2.160636 1.100556 4.693041 7.821629 7.231297 7.729976 10.047142 9.667729 5.543659 9.206787 8.284493 3.336372 10.932033 9.708676 0.000000 2.729469 8.822930 8.886412 9.685888 9.532254 10.484387 2.673389 3.219217 7.543086 6.460534 7.647782 7.953063 7.232352 8.361774 8.634951 8.647504 5.077917 7.490356 8.105965 6.873446 4.513272 8.891380 9.388547 5.577007 8.058997 8.892439 8.746225 9.505423 2.158932 1.100404 4.674168 7.184777 7.839103 7.741997 9.595257 10.049136 5.565607 8.218810 9.227078 3.353719 10.097977 10.664502 1.797162 0.000000 C22H14INO6 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 0 501.14296999999976 AuxInfo=1/0/N:24,25,26,20,18,19,17,22,23,30,21,27,28,13,11,12,10,14,15,29,16,9,1,8,5,6,7,4,3,2/E:(2,3)(5,6)(8,9)(12,13)(15,16)(18,19)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1,28.1/rA:44IOOO1OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s9;s10;s3s11;s3s12;s2s4s13;s10;s11;s12;s13;s8s17;s14;s15;s20s21;s18;s19;s5s22s25;s6s23s26;s7s8;s1s29;s17;s18;s19;s20;s22;s23;s24;s25;s26;s8;s5;s6;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1617803 0.0531401 0.0499570 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= 21528 NPrTT= 111813 LenC2= 18134 LenP2D= 56108. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 329 RedAO= T EigKep= 3.67D-04 NBF= 329 NBsUse= 329 1.00D-06 EigRej= -1.00D+00 NBFU= 329 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 318 318 318 318 318 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1362.13456143730 -1361.67896560212 0.455595835176 -1362.32906156472 -0.650095962598 -1362.50638994243 -0.177328377705 -1362.58374568266 -0.077355740235 -1362.61202573785 -0.028280055193 -1362.61399601198 -0.001970274123 -1362.61425388131 -0.000257869329 -1362.61434952575 -0.000095644449 -1362.61436857872 -0.000019052969 -1362.61437036176 -0.000001783035 -1362.61437091837 -0.000000556615 -1362.61437107472 -0.000000156348 -1362.61437109411 -0.000000019390 -1362.61437109574 -0.000000001632 -1362.61437109599 -0.000000000250 -1362.61437109597 0.000000000026 -1362.61437110 17 1.348371212376e+03 -8.637095675793e+03 3.195716968305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 347845 IEndB= 347845 NGot= 402653184 MDV= 402430550 LenX= 402430550 LenY= 402321868 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. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652411 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 730000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 6.83D+02 1.56D+01. AX will form 135 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 2.45D+02 3.72D+00. 132 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 1.26D+00 1.46D-01. 132 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 1.36D-03 3.82D-03. 118 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 3.57D-07 6.04D-05. 30 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 3.33D-11 8.84D-07. 3 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 8.31D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 682 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.480 0.172 291.965 -43.203 -1.749 279.063 597.776 -1.128 521.854 -133.630 -3.330 626.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11989.500S Sat Jul 1 08:31:03 2017 -18.82660 -18.80631 -18.80570 -18.79514 -18.77723 -18.75529 -14.07774 -10.04706 -10.02384 -9.99912 -9.99132 -9.98698 -9.98645 -9.98616 -9.98539 -9.97953 -9.94640 -9.94212 -9.94107 -9.93760 -9.93261 -9.93108 -9.92977 -9.92660 -9.92306 -9.92184 -9.92106 -9.91579 -9.91341 -1.01387 -0.99236 -0.99048 -0.98525 -0.98449 -0.92906 -0.90086 -0.81440 -0.80168 -0.79620 -0.74932 -0.73921 -0.71501 -0.71228 -0.70641 -0.69240 -0.68318 -0.64379 -0.63662 -0.62004 -0.60489 -0.59797 -0.57367 -0.56555 -0.55427 -0.54857 -0.53274 -0.52792 -0.50731 -0.48556 -0.48127 -0.47671 -0.46294 -0.45564 -0.45301 -0.44808 -0.44086 -0.42369 -0.41892 -0.41318 -0.40768 -0.40471 -0.40144 -0.39560 -0.39356 -0.38802 -0.38327 -0.38032 -0.37249 -0.36816 -0.36172 -0.35715 -0.35633 -0.35198 -0.34559 -0.34223 -0.33936 -0.32004 -0.31670 -0.31426 -0.31178 -0.30088 -0.29739 -0.28338 -0.26946 -0.26086 -0.25571 -0.25235 -0.24549 -0.24080 -0.23104 -0.22745 -0.21768 -0.20825 -0.20298 -0.10303 -0.10004 -0.07146 -0.06567 -0.05362 -0.05296 -0.03933 -0.03294 0.00634 0.01002 0.02085 0.02206 0.02663 0.02720 0.04192 0.05026 0.05962 0.07812 0.08202 0.08577 0.09345 0.09876 0.10080 0.10979 0.12007 0.12349 0.12772 0.13103 0.13335 0.14218 0.14338 0.14890 0.15111 0.15421 0.15618 0.16049 0.16678 0.17720 0.18263 0.19175 0.19372 0.20208 0.21003 0.21318 0.21718 0.22463 0.23676 0.23967 0.24486 0.24606 0.25056 0.25251 0.25953 0.26375 0.27065 0.27246 0.28117 0.28412 0.28619 0.29249 0.29487 0.29600 0.29689 0.30260 0.30687 0.31290 0.31592 0.32611 0.33505 0.33865 0.34088 0.34277 0.34585 0.34894 0.35185 0.35736 0.35877 0.36534 0.36960 0.37149 0.37755 0.38670 0.38958 0.39532 0.39849 0.40283 0.40639 0.41440 0.41859 0.41892 0.43045 0.43792 0.44007 0.45164 0.45333 0.46547 0.46647 0.47389 0.48449 0.48632 0.49063 0.49867 0.50459 0.51351 0.51711 0.52498 0.52533 0.53665 0.54257 0.55760 0.56605 0.59044 0.59056 0.60076 0.60621 0.60977 0.61113 0.61401 0.62193 0.62364 0.65349 0.66114 0.66754 0.68208 0.68463 0.68812 0.69052 0.69643 0.70195 0.71183 0.73249 0.73758 0.74003 0.74496 0.76027 0.77496 0.78893 0.79801 0.80266 0.80662 0.83057 0.84267 0.84934 0.85328 0.85569 0.86669 0.87407 0.87849 0.89112 0.89598 0.91250 0.92090 0.93518 0.93966 0.94837 0.95843 0.96514 0.96673 0.98059 0.98810 0.99368 0.99828 1.01251 1.01646 1.02168 1.04458 1.04924 1.06058 1.07789 1.08627 1.10098 1.12811 1.14531 1.16386 1.17111 1.18762 1.20508 1.21072 1.23444 1.24104 1.26162 1.31767 1.36639 1.37317 1.37421 1.42488 1.44562 1.47211 1.51090 1.66300 1.69524 1.70167 1.71716 1.79580 1.81638 12.81857 22.23516 22.36060 22.37366 22.38336 22.48482 22.50956 22.52927 22.53981 22.55743 22.56419 22.57383 22.57760 22.64007 22.66940 22.67600 22.69808 22.70265 22.70746 22.75486 22.77594 22.78622 22.79674 31.46614 41.49975 41.50739 41.50852 41.53847 41.55241 41.57969 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 I O O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.050005 -0.221522 -0.271511 -0.216132 -0.424339 -0.424463 -0.231928 -0.435032 -0.088570 0.367108 0.362981 0.358878 0.078750 0.156117 0.154628 0.100555 -0.541332 -0.331591 -0.326002 -0.369421 0.528450 -0.546220 -0.511166 -0.473612 -0.393597 -0.430314 0.314926 0.323370 0.268383 -0.841946 0.325154 0.247032 0.245562 0.272339 0.257678 0.285338 0.237051 0.256530 0.225687 0.300345 0.360501 0.359738 0.320250 0.321339 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 I O O O O O O N C C C C C C C C C C C C C C C C C C C C C C 0.050005 -0.221522 -0.271511 -0.216132 -0.063838 -0.064725 -0.231928 -0.134688 -0.088570 0.367108 0.362981 0.358878 0.078750 0.156117 0.154628 0.100555 -0.216178 -0.084559 -0.080441 -0.097081 0.528450 -0.288542 -0.225828 -0.236560 -0.137066 -0.204627 0.314926 0.323370 0.268383 -0.200357 0.00000 -1.93220852e+00 -6.69033942e-01 -1.16957807e+00 3.51480359e+02 1.71791865e-01 2.91964575e+02 -4.32026881e+01 -1.74928511e+00 2.79063098e+02 -8.9171 -0.9190 0.0003 0.0004 0.0005 2.9618 9.4159 19.4741 26.5063 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.7423 19.3654 26.4871 45.4383 47.3425 63.1478 64.4428 66.1713 89.3717 102.0445 134.4635 142.7206 186.9511 188.7480 215.2998 232.6863 245.3000 271.0559 279.7140 296.5736 300.4686 310.3317 320.6229 341.0196 358.9707 367.4300 374.0511 375.8402 410.8952 421.9540 442.2862 461.0179 463.5742 473.1852 521.5513 549.2080 553.7144 566.9832 589.7868 591.4404 600.1308 611.0144 620.3733 630.4219 641.6018 655.9599 666.8667 700.8372 708.1428 718.8302 725.2202 736.2467 744.2925 765.7292 768.8619 775.5143 802.5877 826.2529 836.6637 837.4092 852.5366 863.7767 870.6263 906.1874 923.6802 937.3294 940.4213 948.2418 958.1469 965.1625 975.8891 976.9770 1023.4577 1079.1875 1102.0722 1112.3910 1131.4212 1141.3694 1142.2243 1152.4323 1165.0297 1191.9209 1193.1441 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