Gaussian 09 GINC-KIMIK2076 CBGUSER 000036711 EM64L-G09RevD.01 4-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 256.1720999999999 0 1 AuxInfo=1/0/N:10,11,20,17,18,14,15,16,6,9,8,19,13,7,12,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,18.1/rA:44OOO1NNCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s4;s1s7;s8;s8;s1;;s12;s12;s5s13;s13s14;s13s15;s3s5;s19;s6;s6;s7;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s2;s14;s15;s16;s16;s17;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7705.inp" -scrdir="/scratch/" chk=000036711.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 000036711 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 20 20 20 9 12 7 34 19 6 8 25 16 19 41 7 21 22 9 23 10 11 24 26 27 28 29 30 31 32 33 14 15 16 17 18 17 35 18 36 37 38 39 40 20 42 43 44 1.4242 1.3693 1.4306 0.9724 1.2281 1.4566 1.4566 1.0195 1.441 1.3866 1.016 1.5306 1.0978 1.0947 1.5271 1.0965 1.526 1.5254 1.0976 1.0965 1.0968 1.0965 1.0961 1.0943 1.0961 1.0954 1.0959 1.3908 1.3906 1.4912 1.3948 1.3949 1.3948 1.0863 1.3949 1.0857 1.0961 1.0967 1.0866 1.0868 1.5053 1.0934 1.0934 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 6 6 8 16 16 19 4 4 4 7 7 21 2 2 2 6 6 9 4 4 4 10 10 11 1 1 1 7 7 26 8 8 8 28 28 29 8 8 8 31 31 32 1 1 14 16 16 17 12 12 17 12 12 18 5 5 5 13 13 37 13 13 14 13 13 15 3 3 5 19 19 19 42 42 43 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 12 34 8 25 25 19 41 41 7 21 22 21 22 22 6 9 23 9 23 23 10 11 24 11 24 24 7 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 17 18 18 17 35 35 18 36 36 13 37 38 37 38 38 14 39 39 15 40 40 5 20 20 42 43 44 43 44 44 116.6987 107.5161 110.9442 109.7018 110.1086 123.3032 117.643 119.0328 112.0753 110.3158 112.6392 108.8315 106.6304 106.0733 108.1981 108.5673 107.5415 113.3334 110.0665 108.9615 110.2853 109.446 109.8578 111.0519 108.7746 107.3726 108.8458 107.7618 112.8528 109.2789 108.852 109.1967 110.2364 111.8806 112.5947 107.0737 105.9362 108.8034 111.4732 110.7487 111.1067 107.8428 108.0026 107.5039 119.6697 119.7468 120.5835 120.0147 119.9868 119.9985 119.7114 120.5029 119.7858 119.7096 122.6295 117.6323 112.3504 107.3883 109.2654 110.6541 110.408 106.5635 120.0001 120.8363 119.1635 119.997 120.6879 119.3143 125.7674 121.8422 112.3818 109.6585 109.4101 110.3874 109.2756 108.6132 109.4758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 34 34 34 8 8 8 25 25 25 6 6 6 25 25 25 19 19 19 41 41 41 16 16 41 41 4 4 4 21 21 21 22 22 22 2 2 2 6 6 6 23 23 23 4 4 4 11 11 11 24 24 24 4 4 4 10 10 10 24 24 24 1 1 15 15 1 1 14 14 17 17 17 18 18 18 16 16 18 18 16 16 17 17 12 12 35 35 12 12 36 36 3 3 3 5 5 5 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 9 9 9 12 12 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 16 16 16 16 16 16 19 19 19 19 7 7 7 7 7 7 7 7 7 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 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 7 26 27 14 15 6 9 23 7 21 22 7 21 22 10 11 24 10 11 24 13 37 38 13 37 38 3 20 3 20 2 9 23 2 9 23 2 9 23 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 35 17 35 18 36 18 36 5 37 38 5 37 38 14 39 14 39 15 40 15 40 13 39 13 39 13 40 13 40 42 43 44 42 43 44 149.2906 -92.3068 28.3359 -149.9966 30.0553 -59.4915 177.124 59.3706 177.5885 -60.9737 57.3392 -60.5364 60.9014 179.2143 -59.5656 177.9798 60.3228 178.7973 56.3427 -61.3143 -89.9993 148.1035 32.8957 88.3153 -33.5819 -148.7897 -0.0016 178.9357 -178.294 0.6433 -178.3611 -57.9072 64.3901 59.3519 179.8059 -57.8969 -54.6747 65.7792 -171.9235 58.8579 -58.5858 -177.7637 -61.3865 -178.8302 61.9919 175.704 58.2602 -60.9176 -166.9637 -47.9341 74.9778 -45.458 73.5716 -163.5165 72.4959 -168.4746 -45.5626 61.483 -178.4427 -59.0368 -60.5127 59.5615 178.9674 -179.3136 -59.2393 60.1666 -179.9444 0.097 0.0032 -179.9553 179.9559 1.9498 0.0083 -177.9978 90.0045 -149.9755 -32.2452 -89.9603 30.0597 147.79 -179.9565 0.1813 0.0083 -179.854 179.9681 -0.3557 0.0033 179.6795 -0.0116 179.853 179.9473 -0.1881 -0.0116 -179.6922 178.0931 -1.5875 -14.5072 105.3303 -134.134 166.5078 -73.6547 46.881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 264 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= 14196 NPrTT= 71368 LenC2= 12242 LenP2D= 38016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.04D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00100 0.00245 0.00400 0.00438 0.00490 0.00571 0.00727 0.00969 0.01004 0.01286 0.01434 0.01639 0.01876 0.01896 0.02158 0.02165 0.02175 0.02183 0.02192 0.02194 0.02225 0.02258 0.02319 0.03788 0.04374 0.04497 0.04681 0.04878 0.05012 0.05292 0.05542 0.05552 0.05598 0.05666 0.05690 0.05739 0.05923 0.06040 0.06526 0.06979 0.07525 0.07664 0.09057 0.10197 0.11367 0.12338 0.12638 0.13294 0.13682 0.15306 0.15594 0.15869 0.15994 0.15999 0.16003 0.16011 0.16013 0.16023 0.16039 0.16056 0.16137 0.16265 0.16400 0.16492 0.16584 0.16894 0.17885 0.19770 0.21299 0.22031 0.22158 0.22495 0.22919 0.23245 0.23722 0.24313 0.24558 0.24805 0.25271 0.25641 0.28944 0.29638 0.30044 0.30413 0.31849 0.32465 0.33481 0.33916 0.33966 0.34022 0.34068 0.34088 0.34097 0.34119 0.34131 0.34164 0.34202 0.34233 0.34295 0.34351 0.34409 0.34497 0.34718 0.34737 0.35186 0.35221 0.35284 0.35504 0.36633 0.37506 0.39617 0.40759 0.41499 0.42444 0.43251 0.44470 0.45059 0.46248 0.46488 0.47186 0.47922 0.48547 0.52513 0.52857 0.87343 RFO step: Lambda=-4.51739935D-08. 1 2 3 0.00227095 0.00000237 0.00000000 0.00000147 0.00000010 0.00000010 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 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 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 2.77954 2.64451 2.77895 1.87282 2.39964 2.78626 2.81674 1.94367 2.78850 2.62214 1.92980 2.92403 2.11837 2.08231 2.88456 2.10774 2.91911 2.91459 2.11437 2.09287 2.09295 2.08996 2.08824 2.08685 2.08982 2.08641 2.09264 2.68291 2.67712 2.87763 2.68745 2.67006 2.65454 2.06824 2.67351 2.06656 2.09372 2.09091 2.07188 2.07404 2.88589 2.08599 2.08530 2.08623 2.05362 1.90245 2.04275 1.95431 1.94404 2.13862 2.05939 2.08471 1.92837 1.97280 1.91062 1.89267 1.88771 1.86897 1.95307 1.86873 1.91352 1.96991 1.89302 1.86314 1.92786 1.89593 1.93202 1.93587 1.88755 1.88437 1.89403 1.91720 1.91617 1.91015 1.89521 1.93056 1.92914 1.91757 1.94988 1.90087 1.88709 1.87785 1.92068 1.93120 1.94635 1.89031 1.89152 1.88220 2.01473 2.17662 2.09184 2.10563 2.11381 2.06360 2.09414 2.06863 2.12031 2.08202 2.11438 2.08679 1.96937 1.91783 1.83373 1.91626 1.94795 1.87507 2.11283 2.08282 2.08750 2.12195 2.08521 2.07602 2.13637 2.13152 2.01530 1.90235 1.90224 1.98425 1.87012 1.89982 1.90171 -3.08626 -0.99862 1.12800 3.07995 -0.06373 -0.73735 -2.90446 1.36381 2.67903 -1.47968 0.60194 -1.32917 0.79531 2.87692 -1.32298 2.83331 0.76718 2.68044 0.55354 -1.51259 -2.18618 1.95216 -0.06012 0.92260 -1.22225 3.04866 -0.00392 3.13871 -3.11224 0.03039 2.97210 -1.20168 0.85903 0.80100 2.91040 -1.31207 -1.22014 0.88926 2.94998 1.23829 -0.85376 -2.96277 -0.91849 -3.01054 1.16364 -2.99662 1.19451 -0.91450 3.05716 -1.12777 0.95500 -1.12285 0.97540 3.05817 0.94041 3.03866 -1.16176 1.01031 3.09875 -1.08940 -1.11169 0.97675 3.07178 3.10631 -1.08843 1.00660 3.14097 -0.01566 0.00135 3.12790 -3.13921 0.00025 0.00022 3.13967 0.98392 3.12964 -1.07634 -2.17711 -0.03139 2.04582 3.12173 -0.01063 -0.00097 -3.13334 -3.12002 0.01751 0.00260 3.14013 -0.00097 3.13137 -3.12707 0.00528 -0.00223 -3.13979 3.14146 0.00391 -1.05538 0.98026 3.10521 2.08519 -2.16236 -0.03741 0.00003 -0.00002 0.00001 0.00000 -0.00005 -0.00002 -0.00005 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00022 0.00027 0.00020 -0.00010 -0.00006 -0.00012 -0.00004 0.00016 0.00029 0.00049 -0.00026 -0.00018 -0.00018 -0.00022 -0.00014 -0.00015 -0.00021 -0.00014 -0.00014 -0.00004 0.00002 -0.00005 -0.00005 0.00001 -0.00007 -0.00005 0.00001 -0.00007 0.00021 0.00024 0.00022 0.00025 0.00028 0.00026 0.00015 0.00018 0.00017 0.00014 0.00013 0.00012 0.00007 0.00006 0.00005 0.00013 0.00013 0.00012 -0.00007 -0.00002 0.00006 0.00011 0.00015 0.00005 0.00000 -0.00010 0.00043 0.00042 0.00042 0.00051 0.00049 0.00050 0.00014 -0.00001 0.00006 -0.00008 -0.00008 -0.00005 0.00000 0.00003 -0.00009 0.00006 -0.00014 0.00000 -0.00003 -0.00006 0.00007 0.00004 -0.00284 -0.00282 -0.00276 -0.00304 -0.00301 -0.00296 0.00016 -0.00003 0.00004 0.00000 -0.00004 -0.00001 -0.00009 -0.00001 0.00011 0.00000 -0.00001 -0.00005 0.00005 0.00002 0.00003 -0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00004 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00006 -0.00008 -0.00005 0.00007 -0.00006 -0.00004 0.00001 0.00010 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00010 0.00004 -0.00005 0.00001 -0.00003 0.00006 -0.00016 0.00004 0.00023 0.00005 -0.00009 0.00001 0.00003 -0.00004 -0.00001 0.00005 0.00001 -0.00004 0.00004 -0.00005 -0.00008 0.00001 -0.00001 0.00009 -0.00007 0.00017 -0.00006 0.00005 0.00002 -0.00012 -0.00009 -0.00003 -0.00012 -0.00005 0.00025 0.00003 0.00014 0.00003 -0.00011 -0.00005 -0.00001 -0.00001 0.00011 -0.00005 0.00001 -0.00006 -0.00001 -0.00001 -0.00003 0.00006 -0.00002 -0.00014 0.00014 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00015 -0.00016 0.00003 -0.00012 0.00000 0.00008 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00009 -0.00008 0.00003 0.00005 -0.00008 0.00002 -0.00001 -0.00006 0.00003 -0.00009 0.00012 -0.00057 -0.00070 -0.00075 0.00111 0.00114 0.00073 0.00072 0.00069 0.00062 0.00068 0.00059 0.00084 0.00090 0.00081 -0.00140 -0.00153 -0.00146 -0.00153 -0.00166 -0.00159 0.00186 0.00181 0.00185 0.00116 0.00111 0.00115 -0.00022 0.00024 0.00049 0.00095 -0.00014 -0.00017 -0.00006 -0.00014 -0.00017 -0.00006 -0.00012 -0.00015 -0.00004 0.00023 0.00035 0.00018 0.00021 0.00032 0.00016 0.00015 0.00027 0.00010 -0.00106 -0.00101 -0.00107 -0.00085 -0.00080 -0.00086 -0.00096 -0.00090 -0.00096 -0.00027 -0.00031 -0.00034 -0.00034 -0.00037 -0.00041 -0.00032 -0.00035 -0.00039 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00006 0.00129 0.00122 0.00129 0.00144 0.00137 0.00143 0.00021 0.00017 0.00007 0.00002 -0.00020 -0.00017 -0.00006 -0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00003 -0.00005 -0.00338 -0.00334 -0.00324 -0.00384 -0.00380 -0.00370 2.77970 2.64448 2.77899 1.87282 2.39959 2.78625 2.81665 1.94366 2.78861 2.62214 1.92980 2.92398 2.11842 2.08233 2.88459 2.10773 2.91912 2.91456 2.11438 2.09287 2.09292 2.08999 2.08824 2.08687 2.08983 2.08641 2.09265 2.68297 2.67704 2.87758 2.68752 2.67000 2.65450 2.06825 2.67361 2.06657 2.09372 2.09090 2.07188 2.07404 2.88599 2.08603 2.08525 2.08624 2.05359 1.90252 2.04259 1.95435 1.94427 2.13868 2.05930 2.08472 1.92840 1.97276 1.91061 1.89272 1.88772 1.86892 1.95311 1.86868 1.91344 1.96992 1.89302 1.86322 1.92779 1.89611 1.93196 1.93592 1.88757 1.88426 1.89393 1.91717 1.91605 1.91010 1.89546 1.93059 1.92928 1.91760 1.94977 1.90082 1.88708 1.87784 1.92079 1.93115 1.94637 1.89025 1.89151 1.88219 2.01469 2.17667 2.09182 2.10549 2.11395 2.06360 2.09416 2.06865 2.12027 2.08204 2.11453 2.08662 1.96941 1.91771 1.83373 1.91634 1.94792 1.87509 2.11282 2.08281 2.08752 2.12194 2.08529 2.07595 2.13640 2.13157 2.01522 1.90237 1.90224 1.98419 1.87015 1.89974 1.90183 -3.08683 -0.99932 1.12725 3.08106 -0.06258 -0.73662 -2.90374 1.36450 2.67966 -1.47900 0.60253 -1.32832 0.79620 2.87773 -1.32438 2.83178 0.76572 2.67891 0.55188 -1.51418 -2.18432 1.95397 -0.05827 0.92375 -1.22113 3.04981 -0.00413 3.13895 -3.11174 0.03134 2.97196 -1.20185 0.85897 0.80086 2.91023 -1.31213 -1.22026 0.88911 2.94994 1.23852 -0.85341 -2.96259 -0.91828 -3.01021 1.16379 -2.99647 1.19478 -0.91440 3.05610 -1.12877 0.95393 -1.12371 0.97460 3.05731 0.93945 3.03776 -1.16272 1.01003 3.09844 -1.08975 -1.11203 0.97638 3.07137 3.10599 -1.08878 1.00621 3.14100 -0.01564 0.00135 3.12790 -3.13923 0.00027 0.00024 3.13973 0.98521 3.13086 -1.07506 -2.17567 -0.03002 2.04725 3.12195 -0.01047 -0.00091 -3.13332 -3.12022 0.01734 0.00254 3.14010 -0.00101 3.13138 -3.12710 0.00529 -0.00222 -3.13980 3.14144 0.00386 -1.05876 0.97691 3.10197 2.08135 -2.16616 -0.04111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.007781 0.002271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.495072e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 20 20 20 9 12 7 34 19 6 8 25 16 19 41 7 21 22 9 23 10 11 24 26 27 28 29 30 31 32 33 14 15 16 17 18 17 35 18 36 37 38 39 40 20 42 43 44 1.4709 1.3994 1.4706 0.9911 1.2698 1.4744 1.4906 1.0285 1.4756 1.3876 1.0212 1.5473 1.121 1.1019 1.5264 1.1154 1.5447 1.5423 1.1189 1.1075 1.1075 1.106 1.105 1.1043 1.1059 1.1041 1.1074 1.4197 1.4167 1.5228 1.4221 1.4129 1.4047 1.0945 1.4148 1.0936 1.1079 1.1065 1.0964 1.0975 1.5271 1.1039 1.1035 1.104 -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 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 9 7 6 6 8 16 16 19 4 4 4 7 7 21 2 2 2 6 6 9 4 4 4 10 10 11 1 1 1 7 7 26 8 8 8 28 28 29 8 8 8 31 31 32 1 1 14 16 16 17 12 12 17 12 12 18 5 5 5 13 13 37 13 13 14 13 13 15 3 3 5 19 19 19 42 42 43 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 12 34 8 25 25 19 41 41 7 21 22 21 22 22 6 9 23 9 23 23 10 11 24 11 24 24 7 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 17 18 18 17 35 35 18 36 36 13 37 38 37 38 38 14 39 39 15 40 40 5 20 20 42 43 44 43 44 44 117.6638 109.0025 117.0409 111.9738 111.3853 122.5341 117.9944 119.4451 110.4875 113.0333 109.4703 108.4421 108.1576 107.0839 111.9028 107.0706 109.6367 112.8675 108.4623 106.7498 110.458 108.6289 110.6965 110.9174 108.1486 107.9666 108.5197 109.8477 109.7884 109.4434 108.5876 110.6128 110.5314 109.8687 111.7197 108.9116 108.1224 107.5929 110.0467 110.6496 111.5177 108.3068 108.3764 107.8423 115.4353 124.7109 119.8537 120.6435 121.1121 118.2353 119.9853 118.524 121.4849 119.2908 121.1451 119.564 112.8368 109.8836 105.0653 109.7938 111.609 107.4333 121.0561 119.3368 119.605 121.5787 119.4735 118.9474 122.4048 122.1272 115.468 108.9966 108.9905 113.6893 107.1499 108.8519 108.9602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 34 34 34 8 8 8 25 25 25 6 6 6 25 25 25 19 19 19 41 41 41 16 16 41 41 4 4 4 21 21 21 22 22 22 2 2 2 6 6 6 23 23 23 4 4 4 11 11 11 24 24 24 4 4 4 10 10 10 24 24 24 1 1 15 15 1 1 14 14 17 17 17 18 18 18 16 16 18 18 16 16 17 17 12 12 35 35 12 12 36 36 3 3 3 5 5 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 9 9 9 12 12 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 16 16 16 16 16 16 19 19 19 19 7 7 7 7 7 7 7 7 7 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 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 7 26 27 14 15 6 9 23 7 21 22 7 21 22 10 11 24 10 11 24 13 37 38 13 37 38 3 20 3 20 2 9 23 2 9 23 2 9 23 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 35 17 35 18 36 18 36 5 37 38 5 37 38 14 39 14 39 15 40 15 40 13 39 13 39 13 40 13 40 42 43 44 42 43 -176.8299 -57.2169 64.6295 176.4679 -3.6512 -42.2471 -166.4135 78.1406 153.4973 -84.7794 34.4885 -76.1557 45.5677 164.8355 -75.801 162.3368 43.9561 153.5779 31.7158 -86.665 -125.2588 111.8505 -3.4445 52.861 -70.0296 174.6754 -0.2244 179.8346 -178.3179 1.741 170.2888 -68.8513 49.2189 45.8939 166.7537 -75.1761 -69.9087 50.9511 169.0213 70.949 -48.9166 -169.754 -52.6255 -172.4911 66.6715 -171.6937 68.4407 -52.3967 175.1625 -64.6164 54.7174 -64.3348 55.8863 175.2201 53.8813 174.1023 -66.5639 57.8864 177.5453 -62.4183 -63.6951 55.9637 176.0002 177.9784 -62.3627 57.6738 179.9646 -0.8973 0.0775 179.2156 -179.8633 0.0142 0.0126 179.8901 56.3745 179.3152 -61.6698 -124.7391 -1.7984 117.2166 178.862 -0.6093 -0.0558 -179.5272 -178.7639 1.0035 0.1487 179.916 -0.0557 179.4143 -179.1677 0.3023 -0.128 -179.8966 179.9926 0.224 -60.4689 56.1646 177.9152 119.4724 -123.8941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1720999999999 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0.000000 4.287961 5.004754 10.936247 1.490556 9.144097 2.528628 3.816200 0.000000 1.470868 2.410489 9.050641 3.088915 7.482135 2.561240 1.526445 4.214842 0.000000 3.802687 5.395308 9.558018 2.493487 7.750210 3.190780 4.257359 1.544726 4.152487 0.000000 5.588429 6.237023 11.960731 2.463593 10.017030 3.815720 4.938101 1.542337 5.301515 2.542869 0.000000 1.399416 4.172561 6.617440 4.691732 5.136491 4.219992 3.741915 5.218832 2.456243 4.390564 6.410960 0.000000 4.244096 6.910341 4.036941 7.297030 2.498088 7.017270 6.555624 7.565986 5.155661 6.391131 8.577465 2.847945 0.000000 2.383411 5.039202 5.620230 5.574289 4.406480 5.019141 4.805813 5.826425 3.731273 4.778279 7.101308 1.419737 2.461068 0.000000 2.494623 4.954572 6.500127 5.339400 4.823981 5.107408 4.397966 5.955599 2.893382 5.143464 6.924029 1.416670 2.468102 2.454588 0.000000 5.766181 8.399548 2.866828 8.759390 1.475612 8.529552 8.069728 8.951306 6.650345 7.695382 9.891704 4.370562 1.522774 3.854957 3.865452 0.000000 3.683278 6.349982 4.244551 6.814818 3.075365 6.376959 6.111018 6.980128 4.900072 5.783568 8.149320 2.445884 1.422135 1.404723 2.827011 2.559080 0.000000 3.758693 6.289885 5.334883 6.630838 3.629255 6.451719 5.804526 7.091490 4.306724 6.088510 8.000560 2.443281 1.412937 2.815557 1.414759 2.557096 2.433130 0.000000 7.506094 10.238041 1.269834 10.288121 1.387576 10.089952 9.918815 10.167817 8.618754 8.736311 11.093883 6.200475 3.625693 5.258660 6.048757 2.510999 3.893842 4.888182 0.000000 8.400656 11.210724 2.450961 10.854060 2.465752 10.775979 10.791760 10.531065 9.550678 9.026902 11.358617 7.171447 4.821906 6.182972 7.109231 3.864245 4.932242 6.032662 1.527146 0.000000 3.819901 2.641561 11.507592 2.173461 10.073594 1.120990 2.179056 3.047812 3.499497 3.971969 4.226677 5.198123 8.013553 5.901803 6.143918 9.528484 7.290537 7.492457 11.037568 11.714058 0.000000 2.431216 2.815412 9.794291 2.114524 8.358631 1.101911 2.161276 2.629706 2.718225 2.810649 4.124477 3.696507 6.411232 4.238019 4.799619 7.903998 5.610192 6.046860 9.291274 9.934969 1.787898 0.000000 3.375420 2.123441 11.177179 2.637801 9.591970 2.175169 1.115370 4.117837 2.134342 4.796313 4.949444 4.566747 7.286938 5.753639 4.966912 8.775303 6.996810 6.377680 10.734834 11.617408 2.600046 3.070137 0.000000 4.776799 5.170871 11.392871 2.156956 9.739863 2.715845 4.213697 1.118875 4.847619 2.171351 2.166864 5.798965 8.197476 6.241671 6.709788 9.590318 7.449903 7.847408 10.669532 10.991557 2.866506 2.683507 4.604524 0.000000 4.406024 4.114122 11.897652 1.028547 10.093845 2.089676 2.848369 2.097075 3.657636 3.358734 2.496672 5.545742 8.158299 6.520433 6.068793 9.617301 7.754440 7.387693 11.228452 11.808120 2.424178 2.976506 2.599550 2.647340 0.000000 2.120413 2.559536 9.044211 4.103126 7.582918 3.508227 2.163807 5.300811 1.107498 5.237456 6.325638 2.730612 5.140080 4.041463 2.831526 6.570908 5.062929 4.174619 8.723265 9.789360 4.310008 3.708202 2.514896 5.929319 4.540258 0.000000 2.119699 3.365128 9.198524 2.804043 7.413793 2.846675 2.152780 3.850430 1.107543 3.757119 4.698550 2.782651 5.226120 4.109953 2.886350 6.670049 5.146992 4.247134 8.636260 9.481086 3.885017 3.112702 2.391339 4.688529 3.314920 1.821224 0.000000 4.739171 6.381276 9.736879 3.453354 7.966820 4.140430 5.312275 2.192640 5.226062 1.105960 2.832371 5.199576 6.912378 5.356879 5.974626 8.108748 6.238279 6.773292 8.853841 8.960889 4.783446 3.667168 5.866283 2.471521 4.230288 6.304923 4.840544 0.000000 3.792913 5.671305 9.234549 2.783144 7.263741 3.659184 4.407762 2.183486 3.998222 1.105048 2.753503 4.149964 5.930499 4.696505 4.616421 7.184959 5.556891 5.491383 8.352732 8.668404 4.591742 3.424201 4.828312 3.091312 3.558833 5.008057 3.358605 1.799026 0.000000 3.003545 4.796848 8.832638 2.733177 7.178073 2.892837 3.858473 2.206414 3.670360 1.104316 3.513418 3.603405 5.707291 3.845657 4.574635 7.059244 4.943120 5.526693 8.107340 8.494470 3.713836 2.185524 4.616489 2.571779 3.735031 4.730170 3.536944 1.789538 1.782789 0.000000 5.548052 6.399846 11.735365 2.694901 9.681388 4.153965 4.991167 2.184291 5.121524 2.819229 1.105885 6.231490 8.248516 7.046782 6.522577 9.517171 8.001157 7.551041 10.834844 11.132181 4.746565 4.528232 4.886257 3.091814 2.671729 6.070132 4.330352 3.247959 2.575897 3.806045 0.000000 6.283766 7.150390 12.109592 3.431615 10.171633 4.677381 5.894351 2.190624 6.181991 2.765297 1.104080 6.997870 8.965426 7.525466 7.546239 10.204268 8.491070 8.512554 11.182776 11.299468 5.054157 4.801369 5.998298 2.522686 3.570388 7.235600 5.580561 2.604191 3.044641 3.809079 1.791371 0.000000 6.216982 6.377420 12.960169 2.754599 11.039513 4.032756 5.144989 2.204090 5.762318 3.515560 1.107380 7.174357 9.491473 7.934077 7.696051 10.846483 9.053183 8.851889 12.126650 12.430508 4.192189 4.544300 4.987879 2.506440 2.390660 6.735671 5.225237 3.824542 3.796555 4.379277 1.794832 1.787320 0.000000 3.699526 0.991055 11.257787 3.912132 10.087413 2.562526 2.023320 5.067029 3.269414 5.654708 6.283834 5.014294 7.779506 5.769761 5.884775 9.274048 7.120910 7.220272 11.013623 11.934580 2.265072 2.952429 2.505512 5.042703 4.132006 3.525874 4.129346 6.574363 6.078856 5.102719 6.588154 7.178363 6.290704 0.000000 2.561356 4.888661 6.109762 5.491486 5.130199 4.783577 4.797898 5.634958 4.027632 4.640125 7.021500 2.167379 3.460241 1.094468 3.436106 4.743075 2.185640 3.909774 5.800625 6.598997 5.530785 3.854737 5.844604 5.858177 6.471271 4.469822 4.534211 5.127999 4.811531 3.591864 7.137882 7.394388 7.814119 5.472963 0.000000 2.787413 4.787315 7.469143 5.102425 5.726259 4.992610 4.102158 5.900076 2.590845 5.307957 6.727723 2.192127 3.450009 3.453674 1.093578 4.729948 3.920456 2.173516 7.002907 8.052314 6.026066 4.923927 4.441456 6.743582 5.682806 2.361156 2.382490 6.235536 4.689889 4.898525 6.217948 7.453278 7.411716 5.737932 4.347405 0.000000 6.251052 8.817943 3.536473 9.121167 2.125339 8.986574 8.418017 9.387337 6.933617 8.183571 10.219157 4.861014 2.165421 4.626179 4.046927 1.107947 3.466105 2.633600 3.180319 4.443635 10.021793 8.468498 9.011038 10.118078 9.911906 6.757968 6.848306 8.648511 7.551950 7.643066 9.734465 10.570055 11.159456 9.737258 5.605006 4.713383 0.000000 6.238097 8.703113 2.337368 9.448881 2.061656 9.070991 8.551248 9.692761 7.179716 8.466524 10.726468 4.877334 2.187255 4.220591 4.500707 1.106460 2.900046 3.276774 2.512388 4.026322 10.013013 8.407511 9.302866 10.262834 10.319503 7.010697 7.343573 8.888746 8.044607 7.736605 10.408679 11.061069 11.656495 9.563685 4.996947 5.387104 1.785035 0.000000 4.550040 7.119756 3.595862 7.597105 2.904541 7.114361 6.971654 7.629065 5.861945 6.364790 8.828218 3.437895 2.180002 2.167264 3.923375 2.758336 1.096394 3.427489 3.344548 4.303190 7.963036 6.248377 7.915357 7.993751 8.572498 6.061160 6.151418 6.672903 6.240653 5.488761 8.758768 9.074925 9.753666 7.822284 2.518058 5.016820 3.826316 2.848576 0.000000 4.656082 7.021683 5.622786 7.295345 3.884308 7.228954 6.484206 7.803872 4.958781 6.847191 8.575336 3.433207 2.174160 3.913071 2.170070 2.761899 3.430985 1.097534 5.176758 6.329582 8.286035 6.932497 6.916155 8.639453 7.968208 4.699843 4.767033 7.539836 6.130103 6.399600 8.007617 9.103761 9.411641 7.980420 5.007223 2.485560 2.372239 3.509640 4.338592 0.000000 6.403771 9.280643 3.232898 8.788605 1.021209 8.824532 8.702409 8.636478 7.356240 7.204782 9.398834 5.116619 2.781449 4.494242 4.788322 2.152890 3.328054 3.698342 2.088397 2.593107 9.852421 8.134182 9.412145 9.271534 9.678807 7.567870 7.155312 7.354642 6.655801 6.748808 9.030014 9.490505 10.448750 10.080053 5.216666 5.629606 2.587293 2.983652 3.291109 3.935074 0.000000 9.407749 12.215751 2.775248 11.881157 3.179830 11.826779 11.797447 11.568627 10.516428 10.062557 12.351282 8.141287 5.644467 7.197568 7.971933 4.495454 5.901100 6.804904 2.155955 1.103859 12.779499 11.005282 12.597740 12.055677 12.820945 10.704118 10.423037 9.990526 9.658621 9.560091 12.082001 12.281206 13.429928 12.962319 7.654451 8.875943 4.893222 4.567010 5.295714 6.968751 3.352785 0.000000 8.567689 11.307691 2.749014 11.009894 3.206370 10.853913 10.964278 10.619468 9.817922 9.114122 11.517257 7.422463 5.300228 6.287620 7.559952 4.515528 5.121068 6.599698 2.155607 1.103495 11.728313 9.942082 11.855457 10.973365 11.995574 10.110098 9.828220 8.976277 8.884635 8.523310 11.394805 11.414163 12.579026 11.970090 6.526189 8.561741 5.254963 4.545569 4.310777 7.036708 3.380717 1.776112 0.000000 8.178664 11.056048 3.369378 10.342654 2.579071 10.402109 10.503071 9.932275 9.273595 8.408413 10.650914 6.994505 4.829370 6.109830 6.907346 4.054147 4.969550 5.903733 2.214883 1.103985 11.365183 9.593755 11.286108 10.430356 11.276303 9.597726 9.092269 8.282458 7.997666 7.986574 10.393926 10.535534 11.740272 11.770126 6.549190 7.796050 4.554732 4.488456 4.488137 6.186258 2.255077 1.795781 1.796699 0.000000 0.5667048 0.1131968 0.1013622 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= 239 239 239 239 239 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 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= 14196 NPrTT= 71368 LenC2= 11586 LenP2D= 35639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.51D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 235 235 235 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -919.473749375923 -919.503912520294 -0.030163144370 -919.795997118281 -0.292084597987 -919.683269661330 0.112727456951 -919.923709549750 -0.240439888420 -919.937919172350 -0.014209622600 -919.938904839705 -0.000985667355 -919.939103402667 -0.000198562962 -919.939112609076 -0.000009206408 -919.939099961044 0.000012648032 -919.939101786824 -0.000001825780 -919.939101550298 0.000000236526 -919.939102505972 -0.000000955675 -919.939102621983 -0.000000116011 -919.939102624890 -0.000000002907 -919.939102625149 -0.000000000259 -919.939102625206 -0.000000000057 -919.939102625206 0.000000000000 -919.939102625 18 9.168490075457e+02 -5.293506915061e+03 1.883548463060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. -9.58703260e-01 7.20141768e-01 2.13063640e+00 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008051154 0.009440799 -0.027582598 0.001165863 -0.025183696 -0.011438520 -0.004074077 -0.010418135 -0.054815055 0.007492015 -0.010003046 -0.001573801 0.010873901 0.011738907 -0.000225246 0.002067590 -0.011768178 0.005215237 0.007594027 0.007424471 0.001759151 0.013509892 0.010909894 0.001993428 -0.021034028 -0.005911525 0.010301562 0.003176928 0.006767292 -0.008291878 0.002225726 0.003878808 0.001822505 -0.003177350 -0.002105184 0.006618093 0.009611577 -0.004400290 0.001716276 0.000719239 0.005041227 -0.016553900 0.010437962 -0.006331487 0.019449820 0.007430649 -0.013236649 -0.003484345 -0.004810629 0.000528226 -0.010014417 -0.003194298 -0.001619774 0.003084909 0.001677330 0.003440609 0.047479282 0.005055786 0.006685111 0.003406683 -0.016676234 0.001694783 -0.005231263 0.006399635 0.000444540 -0.000290917 -0.000650538 0.003531015 0.015580670 -0.012549585 0.007141050 -0.006613160 -0.003092150 0.000805660 0.011031456 -0.004655947 -0.006361892 0.006319452 0.003420711 0.005740718 0.001540580 0.001111373 0.006341619 -0.001032334 0.003207940 -0.004601195 0.003349579 -0.002431314 -0.003805722 -0.004401635 0.004702736 -0.003644983 0.000652034 -0.000176167 0.005887620 -0.002525541 -0.003691077 0.000740427 0.006995099 -0.015460307 0.003230135 -0.006830754 -0.005351033 0.000759219 -0.003610350 -0.006204962 -0.001563738 0.002210032 0.001668479 -0.006026089 0.003807983 0.002860472 0.002498788 -0.004979010 0.005204014 0.002591592 -0.002606931 0.004173556 -0.002581332 0.005335121 -0.000131561 0.002880460 0.003091467 0.000486242 0.003133514 -0.002562099 -0.004699971 0.005089811 0.004517450 0.003838738 0.001196621 0.007385886 0.054815055 0.009706098 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.968132164989 -919.968269689322 -0.000137524333 -919.968271073020 -0.000001383698 -919.968362095008 -0.000091021988 -919.968363002537 -0.000000907529 -919.968361026610 0.000001975926 -919.968364677504 -0.000003650894 -919.968364870567 -0.000000193063 -919.968364873161 -0.000000002594 -919.968364873285 -0.000000000124 -919.968364873317 -0.000000000033 -919.968364873 11 9.154154286525e+02 -5.154900824446e+03 1.814997785490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 -18.785790 -18.759479 -18.721886 -14.022625 -13.984946 -9.995170 -9.961198 -9.957590 -9.948508 -9.932607 -9.931013 -9.924970 -9.908071 -9.906663 -9.903892 -9.903113 -9.900261 -9.899196 -9.889579 -9.877414 -0.964955 -0.935627 -0.927960 -0.837945 -0.827003 -0.774004 -0.718026 -0.699266 -0.682287 -0.674397 -0.659699 -0.622262 -0.615089 -0.600777 -0.559750 -0.539388 -0.529292 -0.519362 -0.515348 -0.483233 -0.461871 -0.453764 -0.442929 -0.427951 -0.425149 -0.414600 -0.406735 -0.402543 -0.397534 -0.394586 -0.386113 -0.379073 -0.373769 -0.361416 -0.354148 -0.348271 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0.600837 0.611012 0.624831 0.632609 0.651244 0.658662 0.660680 0.690080 0.717737 0.726322 0.759531 0.776100 0.788793 0.804309 0.810380 0.820116 0.829789 0.833423 0.852542 0.872300 0.884623 0.891264 0.903036 0.909223 0.931525 0.935448 0.956179 0.961310 0.964581 0.978544 1.002418 1.007745 1.012989 1.041679 1.049461 1.057231 1.059626 1.065235 1.070534 1.080532 1.096122 1.099240 1.114515 1.117807 1.138486 1.143399 1.156493 1.170907 1.193308 1.208971 1.229133 1.253972 1.264323 1.274844 1.310718 1.337448 1.376199 1.396866 1.424872 1.489425 1.536849 1.670511 1.737190 1.836313 22.302381 22.401945 22.480487 22.509090 22.534037 22.578069 22.602263 22.609645 22.613585 22.629698 22.639511 22.651008 22.664858 22.726244 22.786096 31.471045 31.506592 41.514662 41.554330 41.582820 29.115821 29.118419 29.117969 22.046046 22.049227 15.959262 15.956892 15.959016 15.957577 15.961451 15.957547 15.957900 15.955348 15.954825 15.954518 15.954848 15.954343 15.955403 15.956628 15.956657 2.506136 2.445134 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57.382727 80.074783 80.072618 105.848850 105.846930 105.841115 9.154154286525D+02 PT8898.500S Thu May 4 22:18:44 2017 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 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.246285 -0.415165 -0.248294 -0.285625 -0.318626 -0.424517 -0.154791 -0.013246 -0.284486 -0.727764 -0.727613 0.391555 0.524040 -0.404207 -0.374515 -0.611030 -0.365576 -0.422549 0.245418 -0.801735 0.178543 0.268714 0.181390 0.184405 0.231445 0.220789 0.220772 0.214916 0.250285 0.222795 0.232891 0.212406 0.201994 0.337181 0.251730 0.251992 0.220870 0.253289 0.271815 0.229369 0.303822 0.260082 0.243195 0.220320 0.00000 -9.99517 -9.96120 -9.95759 -9.94851 -9.93261 -9.93101 -9.92497 -9.90807 -9.90666 -9.90389 -9.90311 -9.90026 -9.89920 -9.88958 -9.87741 -0.96495 -0.93563 -0.92796 -0.83794 -0.82700 -0.77400 -0.71803 -0.69927 -0.68229 -0.67440 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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 -18.78579 -18.75948 -18.72189 -14.02262 -13.98495 -9.99517 -9.96120 -9.95759 -9.94851 -9.93261 -9.93101 -9.92497 -9.90807 -9.90666 -9.90389 -9.90311 -9.90026 -9.89920 -9.88958 -9.87741 -0.96495 -0.93563 -0.92796 -0.83794 -0.82700 -0.77400 -0.71803 -0.69927 -0.68229 -0.67440 -0.65970 -0.62226 -0.61509 -0.60078 -0.55975 -0.53939 -0.52929 -0.51936 -0.51535 -0.48323 -0.46187 -0.45376 -0.44293 -0.42795 -0.42515 -0.41460 -0.40674 -0.40254 -0.39753 -0.39459 -0.38611 -0.37907 -0.37377 -0.36142 -0.35415 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13231 0.85937 0.94115 0.91617 0.97450 1.27967 1.18133 0.18109 0.44991 0.36448 1.13237 0.85945 0.94615 0.92208 1.15990 1.17244 1.10104 0.37377 0.45394 0.32580 1.13252 0.85922 0.97215 0.85918 1.16696 1.13027 1.08121 0.40974 0.30810 0.35798 1.15934 0.83105 0.82810 0.77381 1.08180 0.93044 1.03499 0.28132 0.13816 0.27853 1.15921 0.83115 0.82971 0.69174 1.04520 0.97398 1.08039 0.26380 0.17553 0.31296 1.17432 0.81422 0.73077 0.65170 0.94641 0.83895 0.85040 0.24655 0.06746 0.13262 1.17447 0.81394 0.74369 0.56906 0.90972 0.81233 0.81364 0.15411 0.05420 0.03875 1.17442 0.81423 0.73581 0.53004 0.88166 0.77972 0.90383 0.09447 0.01542 0.09976 1.17439 0.81410 0.74823 0.61248 0.80227 0.95178 0.84230 0.03757 0.15394 0.11841 1.17427 0.81431 0.72799 0.67440 0.85937 0.91824 0.92590 0.11488 0.20615 0.24164 1.17426 0.81431 0.72508 0.69789 0.90895 0.90704 0.89076 0.20696 0.21576 0.17928 1.17446 0.81403 0.77717 0.30336 0.77315 0.82482 0.93343 -0.07574 0.15839 -0.06384 1.17437 0.81405 0.75203 0.39448 0.89139 0.80665 0.89549 -0.14447 0.16455 -0.23465 1.17434 0.81409 0.74838 0.55626 0.91692 0.80180 0.90968 0.05155 0.24361 0.17583 1.17431 0.81413 0.74563 0.52866 0.92685 0.81703 0.89584 0.05408 0.26138 0.12567 1.17426 0.81420 0.72651 0.70614 0.87163 0.81658 0.96883 0.07814 0.10467 0.26093 1.17439 0.81403 0.75196 0.55349 0.92709 0.77809 0.90546 0.09282 0.22612 0.12713 1.17439 0.81400 0.74855 0.57747 0.91631 0.78263 0.91024 0.10853 0.24427 0.17859 1.17459 0.81425 0.79648 0.22164 0.80164 0.89153 0.77451 0.10551 0.04989 0.10606 1.17420 0.81433 0.72682 0.71032 0.92708 0.87127 0.93671 0.22434 0.15293 0.23574 0.51353 0.29836 0.51173 0.23042 0.51520 0.30591 0.51642 0.29469 0.50739 0.24004 0.51145 0.25872 0.50930 0.27547 0.51018 0.29180 0.50876 0.27743 0.51157 0.25639 0.50832 0.26852 0.50997 0.27033 0.51119 0.28141 0.48952 0.17813 0.51212 0.23973 0.51674 0.23427 0.51431 0.26246 0.50229 0.23233 0.51459 0.23807 0.51628 0.25583 0.49605 0.20571 0.50410 0.24304 0.50426 0.24294 0.51084 0.28039 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 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.279974 -0.446925 -0.277324 -0.337560 -0.363668 -0.453409 -0.083926 -0.029351 -0.255472 -0.657144 -0.720289 0.380777 0.486121 -0.392464 -0.343585 -0.521902 -0.350577 -0.454977 0.263911 -0.773754 0.188112 0.257854 0.178885 0.188892 0.252570 0.229834 0.215228 0.198022 0.213819 0.232042 0.223151 0.219699 0.207395 0.332349 0.248152 0.248983 0.223221 0.265385 0.247339 0.227893 0.298233 0.252860 0.252795 0.208776 0.00000 -1.94792826e+00 1.69348300e+00 1.29165560e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9511 4.3044 3.2831 7.3362 -117.1900 -123.1605 -118.4325 10.7875 12.6645 -8.0649 2.4043 -3.5661 1.1618 10.7875 12.6645 -8.0649 -318.3806 1.2781 -10.3252 -2.6335 115.7313 71.5105 -25.7960 -11.9544 11.3511 -19.6856 -11155.1235 -2224.6536 -664.3194 1312.3690 869.1406 561.0000 -124.6688 332.7096 -126.4040 -2201.2836 -1970.2871 -482.9597 -147.4176 98.1865 256.3152 0 -919.9683649 6.237E-9 2.06E-5 1.7875386,-2.6513254,0.8637868,8.0202293,9.4157531,-5.9960646 C01 [X(C15H24N2O3)] -1.9479283 1.693483 1.2916556 @ 0.000042944 -0.000003462 -0.000021771 -0.000014847 -0.000018129 0.000018824 -0.000022858 0.000036583 0.000030518 -0.000025222 0.000054666 -0.000052545 0.000033348 0.000025951 0.000046705 0.000011250 0.000003885 0.000045680 0.000011989 -0.000001159 -0.000003866 -0.000009103 -0.000073336 0.000029882 -0.000031346 0.000002931 0.000035751 -0.000000884 0.000000800 0.000000252 0.000008083 -0.000001821 -0.000017582 -0.000039336 -0.000003839 0.000032101 0.000007241 -0.000027016 0.000048397 0.000024201 0.000002354 -0.000001368 -0.000035980 0.000015662 -0.000028443 -0.000029563 -0.000001266 -0.000009908 -0.000016563 0.000005941 -0.000030800 0.000043045 0.000016335 -0.000000407 0.000009859 -0.000064584 -0.000076053 0.000015649 0.000035479 -0.000019776 -0.000010804 -0.000008441 -0.000002999 -0.000000877 -0.000003956 -0.000006519 -0.000000026 -0.000004843 0.000001671 -0.000002548 0.000008112 -0.000015691 0.000021647 -0.000009440 0.000006898 0.000002841 -0.000001468 0.000008323 0.000012407 -0.000000880 0.000001730 0.000004465 0.000002631 -0.000010186 -0.000001107 0.000002239 -0.000004072 -0.000000609 -0.000002490 -0.000008086 -0.000005992 0.000010607 -0.000001032 -0.000001713 0.000001445 -0.000014544 -0.000006787 -0.000001134 -0.000004015 0.000008450 -0.000001625 -0.000006298 0.000002306 -0.000004182 -0.000002930 0.000009692 -0.000001249 0.000015139 0.000006030 0.000000270 0.000005403 0.000002946 0.000008276 0.000004517 0.000002115 -0.000006233 -0.000000291 -0.000005655 0.000004753 0.000007903 -0.000011247 0.000000091 -0.000007693 -0.000002055 0.000005715 0.000009308 0.000000956 -0.000006597 0.000000030 -0.000006342 0.000002422 -0.000002155 256.1720999999999 AuxInfo=1/0/N:10,11,20,17,18,14,15,16,6,9,8,19,13,7,12,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,18.1/rA:44OOO1NNCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s4;s1s7;s8;s8;s1;;s12;s12;s5s13;s13s14;s13s15;s3s5;s19;s6;s6;s7;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s2;s14;s15;s16;s16;s17;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000036711 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:10,11,20,17,18,14,15,16,6,9,8,19,13,7,12,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,18.1/rA:44OOO1NNCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s4;s1s7;s8;s8;s1;;s12;s12;s5s13;s13s14;s13s15;s3s5;s19;s6;s6;s7;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s2;s14;s15;s16;s16;s17;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27640.inp" -scrdir="/scratch/" chk=000036711-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 000036711 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000188 0.000050 0.085102 0.026046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.813779e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1504.5192516709 248 576 248 76 76 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 0 256.1720999999999 AuxInfo=1/0/N:10,11,20,17,18,14,15,16,6,9,8,19,13,7,12,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,18.1/rA:44OOO1NNCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s4;s1s7;s8;s8;s1;;s12;s12;s5s13;s13s14;s13s15;s3s5;s19;s6;s6;s7;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s2;s14;s15;s16;s16;s17;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.919522 0.000000 7.917165 10.482518 0.000000 3.572070 3.782390 10.954066 0.000000 6.480271 9.270945 2.329451 9.190180 0.000000 2.880533 2.500881 10.605974 1.474426 9.073733 0.000000 2.433058 1.470559 10.331823 2.482976 8.842728 1.547330 0.000000 4.287962 5.004754 10.936247 1.490556 9.144098 2.528629 3.816201 0.000000 1.470867 2.410488 9.050641 3.088915 7.482135 2.561241 1.526445 4.214843 0.000000 3.802687 5.395308 9.558018 2.493488 7.750210 3.190781 4.257360 1.544727 4.152488 0.000000 5.588429 6.237023 11.960731 2.463593 10.017030 3.815720 4.938102 1.542337 5.301515 2.542868 0.000000 1.399415 4.172560 6.617441 4.691732 5.136491 4.219992 3.741915 5.218832 2.456242 4.390564 6.410960 0.000000 4.244095 6.910341 4.036941 7.297030 2.498088 7.017270 6.555624 7.565986 5.155660 6.391131 8.577464 2.847945 0.000000 2.383410 5.039201 5.620230 5.574289 4.406480 5.019141 4.805812 5.826425 3.731272 4.778279 7.101307 1.419736 2.461068 0.000000 2.494622 4.954572 6.500127 5.339401 4.823980 5.107408 4.397966 5.955599 2.893382 5.143464 6.924029 1.416670 2.468102 2.454587 0.000000 5.766180 8.399547 2.866828 8.759390 1.475612 8.529553 8.069728 8.951306 6.650345 7.695382 9.891703 4.370562 1.522774 3.854958 3.865452 0.000000 3.683278 6.349981 4.244552 6.814819 3.075365 6.376959 6.111018 6.980128 4.900072 5.783568 8.149320 2.445884 1.422136 1.404724 2.827010 2.559080 0.000000 3.758692 6.289884 5.334884 6.630838 3.629255 6.451719 5.804525 7.091490 4.306724 6.088510 8.000559 2.443281 1.412937 2.815557 1.414759 2.557097 2.433130 0.000000 7.506093 10.238040 1.269835 10.288121 1.387575 10.089951 9.918814 10.167816 8.618753 8.736310 11.093882 6.200475 3.625693 5.258660 6.048756 2.510999 3.893842 4.888182 0.000000 8.400656 11.210723 2.450960 10.854061 2.465752 10.775980 10.791760 10.531065 9.550678 9.026902 11.358617 7.171447 4.821906 6.182972 7.109231 3.864244 4.932243 6.032662 1.527145 0.000000 3.819901 2.641561 11.507593 2.173461 10.073594 1.120990 2.179056 3.047812 3.499497 3.971969 4.226676 5.198123 8.013553 5.901803 6.143918 9.528484 7.290537 7.492456 11.037568 11.714058 0.000000 2.431216 2.815412 9.794291 2.114524 8.358631 1.101911 2.161276 2.629706 2.718225 2.810649 4.124476 3.696506 6.411232 4.238019 4.799619 7.903998 5.610191 6.046860 9.291273 9.934969 1.787899 0.000000 3.375420 2.123442 11.177180 2.637801 9.591970 2.175170 1.115370 4.117837 2.134342 4.796313 4.949444 4.566747 7.286938 5.753638 4.966912 8.775303 6.996810 6.377680 10.734834 11.617407 2.600046 3.070137 0.000000 4.776800 5.170871 11.392872 2.156957 9.739864 2.715845 4.213698 1.118874 4.847619 2.171351 2.166864 5.798965 8.197476 6.241671 6.709788 9.590318 7.449904 7.847408 10.669531 10.991557 2.866506 2.683507 4.604524 0.000000 4.406024 4.114122 11.897652 1.028546 10.093845 2.089676 2.848369 2.097076 3.657636 3.358734 2.496673 5.545741 8.158299 6.520432 6.068792 9.617301 7.754440 7.387693 11.228451 11.808120 2.424177 2.976506 2.599549 2.647341 0.000000 2.120412 2.559535 9.044210 4.103126 7.582918 3.508227 2.163807 5.300811 1.107498 5.237456 6.325638 2.730611 5.140079 4.041462 2.831525 6.570908 5.062928 4.174618 8.723264 9.789359 4.310007 3.708202 2.514897 5.929319 4.540258 0.000000 2.119699 3.365128 9.198524 2.804043 7.413793 2.846675 2.152780 3.850430 1.107543 3.757119 4.698550 2.782651 5.226120 4.109953 2.886350 6.670049 5.146992 4.247134 8.636259 9.481086 3.885017 3.112702 2.391339 4.688529 3.314920 1.821224 0.000000 4.739172 6.381276 9.736880 3.453355 7.966820 4.140430 5.312275 2.192640 5.226062 1.105961 2.832370 5.199576 6.912378 5.356879 5.974626 8.108748 6.238280 6.773293 8.853840 8.960890 4.783446 3.667168 5.866283 2.471521 4.230288 6.304923 4.840544 0.000000 3.792914 5.671305 9.234549 2.783145 7.263741 3.659185 4.407763 2.183487 3.998223 1.105049 2.753503 4.149964 5.930499 4.696504 4.616422 7.184959 5.556891 5.491383 8.352731 8.668404 4.591743 3.424201 4.828313 3.091312 3.558833 5.008057 3.358605 1.799027 0.000000 3.003545 4.796847 8.832638 2.733177 7.178074 2.892837 3.858473 2.206414 3.670360 1.104316 3.513417 3.603405 5.707291 3.845657 4.574635 7.059244 4.943121 5.526693 8.107340 8.494471 3.713836 2.185523 4.616489 2.571779 3.735031 4.730170 3.536944 1.789538 1.782790 0.000000 5.548052 6.399846 11.735365 2.694900 9.681387 4.153965 4.991166 2.184291 5.121523 2.819229 1.105885 6.231489 8.248515 7.046782 6.522577 9.517171 8.001157 7.551041 10.834843 11.132181 4.746565 4.528231 4.886257 3.091813 2.671729 6.070132 4.330352 3.247959 2.575897 3.806044 0.000000 6.283766 7.150390 12.109592 3.431615 10.171633 4.677382 5.894352 2.190624 6.181992 2.765297 1.104081 6.997870 8.965426 7.525466 7.546240 10.204268 8.491071 8.512554 11.182775 11.299468 5.054157 4.801369 5.998298 2.522686 3.570389 7.235600 5.580561 2.604191 3.044641 3.809079 1.791371 0.000000 6.216983 6.377420 12.960169 2.754598 11.039513 4.032756 5.144990 2.204090 5.762319 3.515560 1.107380 7.174357 9.491473 7.934077 7.696051 10.846483 9.053183 8.851889 12.126649 12.430508 4.192189 4.544301 4.987879 2.506440 2.390661 6.735671 5.225237 3.824542 3.796556 4.379277 1.794832 1.787320 0.000000 3.699526 0.991056 11.257787 3.912132 10.087414 2.562526 2.023320 5.067029 3.269415 5.654708 6.283834 5.014294 7.779506 5.769761 5.884776 9.274049 7.120910 7.220272 11.013623 11.934580 2.265072 2.952429 2.505513 5.042703 4.132005 3.525875 4.129346 6.574363 6.078857 5.102719 6.588154 7.178363 6.290704 0.000000 2.561357 4.888661 6.109762 5.491487 5.130199 4.783578 4.797898 5.634959 4.027633 4.640126 7.021500 2.167380 3.460241 1.094469 3.436106 4.743075 2.185640 3.909774 5.800624 6.598996 5.530785 3.854737 5.844605 5.858178 6.471272 4.469822 4.534212 5.127999 4.811532 3.591864 7.137883 7.394388 7.814120 5.472964 0.000000 2.787413 4.787315 7.469143 5.102426 5.726259 4.992611 4.102158 5.900077 2.590845 5.307958 6.727723 2.192127 3.450009 3.453673 1.093579 4.729947 3.920456 2.173516 7.002907 8.052313 6.026066 4.923928 4.441456 6.743583 5.682806 2.361156 2.382491 6.235537 4.689890 4.898526 6.217948 7.453278 7.411717 5.737933 4.347406 0.000000 6.251052 8.817943 3.536473 9.121167 2.125340 8.986574 8.418017 9.387338 6.933617 8.183571 10.219157 4.861015 2.165421 4.626179 4.046927 1.107947 3.466106 2.633601 3.180319 4.443634 10.021793 8.468497 9.011038 10.118078 9.911906 6.757968 6.848306 8.648512 7.551950 7.643066 9.734465 10.570055 11.159457 9.737258 5.605006 4.713383 0.000000 6.238097 8.703113 2.337368 9.448881 2.061656 9.070992 8.551248 9.692761 7.179716 8.466524 10.726468 4.877335 2.187256 4.220592 4.500707 1.106461 2.900046 3.276775 2.512388 4.026321 10.013013 8.407511 9.302867 10.262835 10.319503 7.010697 7.343573 8.888747 8.044607 7.736605 10.408679 11.061069 11.656495 9.563686 4.996947 5.387104 1.785035 0.000000 4.550041 7.119756 3.595862 7.597106 2.904541 7.114361 6.971654 7.629065 5.861945 6.364790 8.828218 3.437896 2.180002 2.167265 3.923375 2.758336 1.096395 3.427489 3.344547 4.303190 7.963036 6.248376 7.915357 7.993752 8.572497 6.061160 6.151418 6.672903 6.240653 5.488762 8.758768 9.074925 9.753667 7.822284 2.518058 5.016820 3.826316 2.848577 0.000000 4.656082 7.021682 5.622786 7.295345 3.884309 7.228954 6.484205 7.803872 4.958781 6.847191 8.575335 3.433207 2.174160 3.913071 2.170069 2.761899 3.430985 1.097534 5.176758 6.329582 8.286034 6.932496 6.916155 8.639453 7.968208 4.699842 4.767033 7.539836 6.130103 6.399600 8.007616 9.103760 9.411641 7.980420 5.007223 2.485559 2.372239 3.509640 4.338592 0.000000 6.403771 9.280643 3.232897 8.788606 1.021208 8.824532 8.702409 8.636478 7.356240 7.204782 9.398834 5.116619 2.781449 4.494242 4.788322 2.152890 3.328055 3.698342 2.088397 2.593107 9.852421 8.134182 9.412145 9.271535 9.678807 7.567869 7.155312 7.354642 6.655801 6.748808 9.030014 9.490505 10.448750 10.080053 5.216666 5.629606 2.587293 2.983652 3.291108 3.935075 0.000000 9.407749 12.215751 2.775247 11.881157 3.179829 11.826779 11.797447 11.568627 10.516428 10.062557 12.351282 8.141288 5.644468 7.197569 7.971933 4.495454 5.901100 6.804904 2.155956 1.103858 12.779499 11.005282 12.597740 12.055677 12.820945 10.704118 10.423037 9.990526 9.658621 9.560092 12.082001 12.281206 13.429928 12.962319 7.654451 8.875943 4.893223 4.567010 5.295714 6.968751 3.352785 0.000000 8.567689 11.307690 2.749014 11.009894 3.206370 10.853913 10.964278 10.619469 9.817922 9.114122 11.517256 7.422464 5.300229 6.287620 7.559951 4.515528 5.121068 6.599698 2.155607 1.103496 11.728313 9.942081 11.855457 10.973365 11.995574 10.110097 9.828220 8.976277 8.884635 8.523310 11.394805 11.414163 12.579026 11.970091 6.526189 8.561741 5.254963 4.545569 4.310777 7.036708 3.380716 1.776112 0.000000 8.178664 11.056048 3.369379 10.342655 2.579071 10.402109 10.503071 9.932276 9.273595 8.408413 10.650913 6.994506 4.829370 6.109831 6.907346 4.054147 4.969551 5.903734 2.214883 1.103986 11.365183 9.593755 11.286108 10.430356 11.276302 9.597725 9.092269 8.282458 7.997665 7.986574 10.393926 10.535534 11.740272 11.770126 6.549190 7.796050 4.554733 4.488456 4.488137 6.186258 2.255077 1.795781 1.796700 0.000000 C15H24N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:10,11,20,17,18,14,15,16,6,9,8,19,13,7,12,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,18.1/rA:44OOO1NNCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s4;s1s7;s8;s8;s1;;s12;s12;s5s13;s13s14;s13s15;s3s5;s19;s6;s6;s7;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s2;s14;s15;s16;s16;s17;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5667048 0.1131968 0.1013622 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= 14196 NPrTT= 71368 LenC2= 11586 LenP2D= 35639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.51D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 235 235 236 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -919.529509223488 -919.497137640294 0.032371583194 -919.791849038764 -0.294711398470 -919.694164130460 0.097684908304 -919.933713505928 -0.239549375468 -919.966540730112 -0.032827224185 -919.967847564800 -0.001306834688 -919.968321604272 -0.000474039472 -919.968350879968 -0.000029275695 -919.968359017537 -0.000008137569 -919.968313816330 0.000045201207 -919.968316437636 -0.000002621306 -919.968315512897 0.000000924740 -919.968316707651 -0.000001194754 -919.968316741216 -0.000000033565 -919.968316742753 -0.000000001537 -919.968316742823 -0.000000000070 -919.968316742878 -0.000000000055 -919.968316743 18 9.154156559152e+02 -5.154901407249e+03 1.814998182920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 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= 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= 402652492 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= 690000000 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. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.57D+02 1.15D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.11D+02 1.93D+00. 132 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.08D-01 4.75D-02. 132 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.04D-04 8.19D-04. 70 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 9.32D-09 9.18D-06. 4 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 8.66D-13 1.05D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 6.91D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 604 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.923 14.336 160.507 -6.632 -6.583 161.701 388.279 13.729 243.025 -16.586 -14.069 320.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4322.400S Thu May 4 22:36:55 2017 -18.78577 -18.75948 -18.72189 -14.02264 -13.98493 -9.99517 -9.96119 -9.95759 -9.94851 -9.93260 -9.93102 -9.92496 -9.90806 -9.90665 -9.90388 -9.90310 -9.90025 -9.89920 -9.88958 -9.87742 -0.96495 -0.93563 -0.92796 -0.83795 -0.82700 -0.77400 -0.71802 -0.69926 -0.68229 -0.67439 -0.65970 -0.62226 -0.61509 -0.60077 -0.55974 -0.53938 -0.52930 -0.51936 -0.51534 -0.48323 -0.46187 -0.45376 -0.44292 -0.42795 -0.42514 -0.41460 -0.40673 -0.40254 -0.39753 -0.39459 -0.38611 -0.37907 -0.37376 -0.36141 -0.35415 -0.34827 -0.34448 -0.33681 -0.33226 -0.32983 -0.32836 -0.32273 -0.32004 -0.30764 -0.30191 -0.30053 -0.29408 -0.28107 -0.27177 -0.26908 -0.22647 -0.22074 -0.21181 -0.19788 -0.18400 -0.17467 -0.03736 -0.02696 -0.01132 0.03441 0.04961 0.06049 0.06872 0.09078 0.09547 0.09725 0.10111 0.10479 0.10893 0.11226 0.11282 0.12369 0.13126 0.13785 0.13868 0.14543 0.14686 0.15142 0.15664 0.15811 0.15957 0.16300 0.16671 0.17067 0.17346 0.17840 0.17985 0.18423 0.18722 0.19117 0.19643 0.20658 0.20817 0.21543 0.22087 0.22736 0.24199 0.25377 0.25451 0.25707 0.26373 0.27024 0.27606 0.28253 0.28568 0.29206 0.30299 0.30882 0.31519 0.32160 0.33077 0.33475 0.33885 0.34286 0.34826 0.35420 0.36068 0.36600 0.36857 0.37548 0.39008 0.39161 0.39885 0.40612 0.40657 0.40971 0.41654 0.42384 0.42927 0.43139 0.43710 0.44232 0.44933 0.46282 0.46714 0.48516 0.49486 0.50511 0.51052 0.52264 0.52913 0.53251 0.57718 0.58557 0.60083 0.61099 0.62481 0.63261 0.65124 0.65864 0.66069 0.69007 0.71774 0.72632 0.75951 0.77612 0.78882 0.80431 0.81038 0.82010 0.82978 0.83343 0.85255 0.87231 0.88462 0.89127 0.90303 0.90921 0.93153 0.93546 0.95618 0.96131 0.96458 0.97856 1.00243 1.00776 1.01300 1.04168 1.04947 1.05724 1.05964 1.06525 1.07055 1.08054 1.09612 1.09924 1.11451 1.11782 1.13852 1.14341 1.15649 1.17093 1.19329 1.20900 1.22916 1.25398 1.26433 1.27485 1.31074 1.33745 1.37619 1.39689 1.42488 1.48940 1.53683 1.67048 1.73719 1.83634 22.30239 22.40194 22.48049 22.50909 22.53404 22.57808 22.60227 22.60965 22.61359 22.62970 22.63951 22.65101 22.66486 22.72626 22.78611 31.47103 31.50660 41.51466 41.55433 41.58284 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 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.280026 -0.446883 -0.277300 -0.337560 -0.363765 -0.453412 -0.083880 -0.029273 -0.255539 -0.657263 -0.720303 0.380821 0.486116 -0.392574 -0.343485 -0.521763 -0.350542 -0.455023 0.263898 -0.773644 0.188117 0.257852 0.178846 0.188883 0.252559 0.229851 0.215221 0.198053 0.213859 0.232036 0.223136 0.219701 0.207395 0.332340 0.248154 0.249023 0.223194 0.265348 0.247326 0.227916 0.298245 0.252825 0.252768 0.208750 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 O O O N N C C C C C C C C C C C C C C C -0.280026 -0.114542 -0.277300 -0.085001 -0.065520 -0.007443 0.094967 0.159610 0.189532 -0.013314 -0.070071 0.380821 0.486116 -0.144420 -0.094462 -0.033221 -0.103217 -0.227106 0.263898 -0.059300 0.00000 -2.22328558e+00 1.53800813e+00 1.01053445e+00 2.56923202e+02 1.43360532e+01 1.60506915e+02 -6.63245240e+00 -6.58279534e+00 1.61700901e+02 -10.7340 -4.1683 -2.9140 -0.0009 -0.0007 -0.0004 8.9796 13.0721 19.8718 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 8.5598 11.9573 19.7650 26.3117 37.0333 47.6395 65.4870 70.0430 95.6654 103.9243 125.1069 147.4417 172.5331 192.9523 205.3087 220.9562 230.9525 240.6782 260.3950 283.9038 311.1366 321.0327 336.0591 373.3913 406.7656 416.3821 427.5718 441.0130 452.8327 492.5169 510.0563 536.2773 568.3880 599.4129 612.4807 622.2231 633.5786 643.1021 724.1611 767.3143 810.1266 813.6456 825.5301 837.6110 842.5094 871.6828 916.0566 917.9380 929.2477 935.3973 949.7011 961.6479 965.7639 974.8240 1000.2463 1014.3330 1035.6075 1040.4687 1071.1601 1081.9245 1086.9818 1100.5450 1118.3388 1138.4345 1156.5480 1178.0298 1181.7331 1213.4910 1215.9665 1224.8192 1227.1508 1232.5282 1252.0882 1260.6586 1291.2735 1305.4451 1321.5366 1337.4029 1344.0343 1361.2055 1374.7780 1380.4442 1385.2635 1389.1790 1391.6250 1403.0977 1420.2203 1445.2078 1449.7207 1451.3758 1460.6034 1465.3804 1466.5573 1474.4400 1476.5671 1484.1808 1484.5354 1488.1163 1503.6343 1583.8010 1617.6617 1624.8007 2841.4264 2865.2730 2919.9605 2972.8083 2980.0734 2980.8948 2981.5517 2994.9202 3041.3570 3047.2836 3064.6303 3078.8454 3083.2509 3085.9299 3089.1958 3096.1716 3099.2292 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