Gaussian 09 GINC-KIMIK2023 CBGUSER 000187899 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2341999999998 0 1 AuxInfo=1/0/N:24,17,11,22,20,21,15,9,18,19,14,16,23,12,13,6,5,4,7,8,3,10,2,1/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:40OO1C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s4s7;s9;s8;s8;s5;s6;s7;s11s15;s12s14;s13s16;s12;s13;s20s21;s1s2;s23;s9;s9;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4552.inp" -scrdir="/scratch/" chk=000187899.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000187899 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 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 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 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 (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 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 21 22 23 24 24 24 10 23 23 5 7 8 6 9 10 6 14 15 10 16 12 13 11 25 26 17 27 28 18 20 19 21 18 29 17 30 19 31 32 33 34 22 35 22 36 37 24 38 39 40 1.4077 1.3948 1.2015 1.4244 1.4203 1.446 1.4144 1.5026 1.3994 1.4131 1.4535 1.4685 1.4076 1.4489 1.4225 1.4232 1.5355 1.1091 1.1162 1.4983 1.108 1.1129 1.4522 1.4037 1.4525 1.4049 1.3544 1.0925 1.3411 1.0911 1.3549 1.0911 1.0883 1.0896 1.0892 1.3969 1.0883 1.396 1.0884 1.0898 1.4882 1.1029 1.1015 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 7 6 6 9 3 3 6 4 4 5 3 3 10 3 3 12 4 4 4 11 11 25 1 1 4 9 9 9 17 17 27 8 8 18 8 8 19 5 5 18 6 6 17 7 7 19 11 11 15 12 12 14 13 13 16 12 12 22 13 13 22 20 20 21 1 1 2 23 23 23 38 38 39 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 7 8 8 9 10 10 6 14 14 5 15 15 10 16 16 12 13 13 11 25 26 25 26 26 4 7 7 17 27 28 27 28 28 18 20 20 19 21 21 18 29 29 17 30 30 19 31 31 15 32 32 14 33 33 16 34 34 22 35 35 22 36 36 21 37 37 2 24 24 38 39 40 39 40 40 120.4501 120.5142 120.3656 119.1198 120.543 118.5742 120.853 119.7743 117.8792 122.3463 120.2938 118.1527 121.5534 117.644 119.6332 122.7216 120.0277 120.21 119.7623 113.245 110.3202 107.6588 109.3613 110.0823 105.9048 120.9086 115.7186 123.1918 112.352 109.4623 109.8288 110.736 108.3999 105.8489 118.4797 119.5163 122.0039 118.8502 119.3728 121.777 121.9694 117.2698 120.7608 121.6614 116.7054 121.633 121.0879 116.9494 121.9618 121.8862 116.0054 122.0964 121.2783 117.4853 121.2364 121.0987 117.5698 121.3316 120.2268 119.8899 119.8833 120.3218 119.8047 119.8735 120.8 119.5815 119.6184 122.7516 107.1443 130.1021 112.6084 110.8488 110.6031 107.8717 107.5552 107.1286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 10 10 7 7 8 8 5 5 8 8 5 5 7 7 9 9 10 10 6 6 6 10 10 10 6 6 9 9 3 3 14 14 3 3 6 6 4 4 5 5 3 3 16 16 3 3 10 10 3 3 13 13 3 3 12 12 4 4 4 25 25 25 26 26 26 9 9 27 27 28 28 8 8 20 20 8 8 18 18 8 8 21 21 8 8 19 19 5 5 29 29 6 6 30 30 7 7 31 31 12 12 35 35 13 13 36 36 1 1 1 2 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 23 23 10 10 23 23 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 6 6 6 6 14 14 14 14 15 15 15 15 10 10 10 10 16 16 16 16 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 24 24 4 7 2 24 6 14 6 14 10 16 10 16 12 13 12 13 5 15 5 15 11 25 26 11 25 26 1 7 1 7 4 15 4 15 18 29 18 29 17 30 17 30 1 4 1 4 19 31 19 31 18 20 18 20 19 21 19 21 17 27 28 17 27 28 17 27 28 15 32 15 32 15 32 14 33 14 33 22 35 22 35 16 34 16 34 22 36 22 36 12 33 12 33 11 32 11 32 13 34 13 34 21 37 21 37 20 37 20 37 38 39 40 38 39 40 -70.6789 114.0589 3.7253 -176.7465 -0.3662 179.7845 179.8659 0.0166 0.4381 -179.9537 -179.7911 -0.1829 -0.0956 179.8639 -179.8668 0.0927 178.9764 -1.1628 0.9461 -179.1931 27.8824 150.8264 -94.0505 -154.1325 -31.1885 83.9346 -175.7878 -0.8895 6.1882 -178.9134 -0.3402 179.8038 179.5021 -0.3539 0.068 -179.9223 -179.7772 0.2326 -13.7948 166.0713 166.0641 -14.0698 175.3402 0.198 -4.255 -179.3971 0.1736 -179.4936 179.761 0.0939 0.0919 -179.9828 -179.8678 0.0575 0.0123 179.9903 179.9719 -0.0501 -39.5673 -163.0257 81.1678 -163.0399 73.5017 -42.3047 81.0004 -42.458 -158.2645 27.8911 -153.347 150.6346 -30.6035 -93.6636 85.0983 -0.0091 179.9447 -179.9324 0.0214 -0.0294 -179.9904 179.8931 -0.0679 -0.0255 179.9267 179.9971 -0.0508 0.0146 179.9898 179.9919 -0.0328 -0.0723 179.9757 179.9176 -0.0344 -0.8325 -179.5189 179.308 0.6215 -0.0671 179.9826 179.5832 -0.3672 -0.0063 -179.9822 179.9546 -0.0213 0.0138 179.9898 -179.9614 0.0145 -4.6464 -125.5982 115.7256 174.8349 53.883 -64.7932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13677 LenP2D= 43902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.74D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00416 0.01051 0.01406 0.01513 0.01567 0.01625 0.01653 0.01675 0.01686 0.01713 0.01733 0.01777 0.01817 0.01851 0.01863 0.01951 0.01984 0.01988 0.02006 0.02029 0.02075 0.02084 0.02100 0.02114 0.02137 0.02175 0.02233 0.02297 0.03281 0.03735 0.04189 0.04399 0.05531 0.05988 0.06867 0.07499 0.09039 0.09220 0.09558 0.11905 0.13568 0.15712 0.15954 0.15998 0.16000 0.16000 0.16000 0.16001 0.16008 0.16166 0.16333 0.17688 0.20234 0.21292 0.22115 0.22207 0.22509 0.22728 0.23537 0.24181 0.24512 0.24774 0.24952 0.24970 0.25003 0.25662 0.26463 0.28198 0.28614 0.30204 0.31482 0.31864 0.32245 0.32349 0.32759 0.32829 0.33148 0.33302 0.33520 0.33574 0.34590 0.34675 0.34698 0.34797 0.34848 0.34880 0.34948 0.35000 0.35004 0.35028 0.35635 0.36254 0.37118 0.37474 0.38240 0.38959 0.39541 0.39750 0.41272 0.41669 0.42526 0.42834 0.44435 0.45026 0.45704 0.46027 0.47952 0.49467 0.52460 0.52719 0.52986 0.57533 1.00782 RFO step: Lambda=-1.06265306D-06. 1 2 3 0.00123552 0.00000149 0.00000000 0.00000552 0.00000534 0.00000534 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 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 2.71918 2.68492 2.35202 2.73096 2.72327 2.71963 2.70609 2.87697 2.65439 2.71300 2.73797 2.78316 2.68640 2.72832 2.72483 2.72783 2.91982 2.08767 2.09655 2.86349 2.08943 2.10115 2.73003 2.68532 2.73041 2.68741 2.61373 2.06581 2.58122 2.06802 2.61460 2.06614 2.07283 2.07186 2.07165 2.66695 2.07154 2.66542 2.07168 2.06996 2.85835 2.07725 2.08428 2.08763 2.08135 2.09769 2.10506 2.08043 2.08387 2.07574 2.12230 2.08740 2.05385 2.14187 2.09635 2.05550 2.13133 2.05681 2.08780 2.13857 2.09713 2.10114 2.08491 1.96874 1.92436 1.88011 1.91922 1.90828 1.85945 2.09689 2.03279 2.15213 1.93470 1.91479 1.92232 1.93243 1.90285 1.85514 2.06555 2.08512 2.13251 2.07243 2.08249 2.12826 2.12588 2.08414 2.07312 2.13188 2.07340 2.07769 2.10930 2.06677 2.10706 2.10987 2.07515 2.09746 2.11886 2.06706 2.09727 2.11526 2.06760 2.10032 2.10567 2.08037 2.09714 2.10712 2.07901 2.09706 2.10105 2.09105 2.09108 2.15462 1.91754 2.21100 1.94516 1.90962 1.90440 1.92284 1.90840 1.87187 -1.26102 1.93497 0.01877 -3.11622 -0.00660 -3.13600 3.13873 0.00933 -0.00537 3.14121 3.13254 -0.00407 -0.00258 3.13898 -3.14048 0.00108 3.10122 -0.03654 0.01310 -3.12466 0.57224 2.72531 -1.53539 -2.62430 -0.47123 1.55125 -3.10972 -0.02639 0.08658 -3.11329 0.00279 3.14038 3.13155 -0.01404 -0.00982 3.12154 -3.13881 -0.00745 -0.27214 2.89184 2.87336 -0.24584 3.10770 0.02240 -0.03903 -3.12433 0.00345 -3.12775 -3.13291 0.01907 -0.00404 3.13999 3.13758 -0.00157 0.00253 -3.14038 -3.13910 0.00118 -0.79318 -2.93276 1.31423 -2.94910 1.19451 -0.84169 1.29828 -0.84130 -2.87749 0.54314 -2.63881 2.67244 -0.50952 -1.57576 1.52547 0.00372 -3.13502 -3.14039 0.00406 0.00081 -3.14085 -3.13825 0.00329 -0.00324 3.13732 3.13971 -0.00292 -0.00002 3.14066 3.14021 -0.00230 0.00336 -3.14114 -3.12807 0.01062 -0.00633 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-0.00004 0.00006 0.00001 0.00001 0.00006 -0.00010 -0.00004 0.00443 0.00569 0.00463 0.00354 0.00480 0.00373 2.71954 2.68482 2.35183 2.73111 2.72343 2.71967 2.70633 2.87699 2.65434 2.71296 2.73803 2.78324 2.68638 2.72838 2.72496 2.72794 2.91995 2.08748 2.09660 2.86364 2.08937 2.10128 2.73017 2.68541 2.73052 2.68748 2.61373 2.06591 2.58133 2.06809 2.61463 2.06624 2.07292 2.07194 2.07174 2.66711 2.07161 2.66560 2.07174 2.07003 2.85840 2.07748 2.08445 2.08739 2.08121 2.09772 2.10501 2.08046 2.08358 2.07580 2.12251 2.08744 2.05391 2.14177 2.09624 2.05565 2.13129 2.05672 2.08774 2.13871 2.09712 2.10115 2.08491 1.96858 1.92475 1.87989 1.91935 1.90821 1.85938 2.09665 2.03299 2.15219 1.93464 1.91487 1.92224 1.93246 1.90307 1.85496 2.06557 2.08511 2.13250 2.07239 2.08254 2.12826 2.12586 2.08409 2.07319 2.13181 2.07338 2.07777 2.10934 2.06686 2.10694 2.10988 2.07513 2.09745 2.11885 2.06713 2.09720 2.11528 2.06764 2.10026 2.10568 2.08034 2.09717 2.10708 2.07901 2.09710 2.10105 2.09105 2.09108 2.15469 1.91739 2.21109 1.94497 1.91011 1.90493 1.92168 1.90836 1.87227 -1.26227 1.93342 0.01945 -3.11641 -0.00677 -3.13598 3.13840 0.00919 -0.00569 3.14097 3.13238 -0.00415 -0.00249 3.13913 -3.14054 0.00108 3.10030 -0.03792 0.01248 -3.12575 0.57369 2.72710 -1.53360 -2.62316 -0.46976 1.55273 -3.10992 -0.02628 0.08669 -3.11285 0.00344 3.14152 3.13200 -0.01311 -0.00979 3.12167 -3.13858 -0.00713 -0.27162 2.89346 2.87342 -0.24469 3.10836 0.02275 -0.03846 -3.12406 0.00359 -3.12756 -3.13269 0.01935 -0.00399 3.14006 3.13758 -0.00155 0.00258 -3.14043 -3.13899 0.00119 -0.79386 -2.93348 1.31373 -2.95026 1.19330 -0.84267 1.29718 -0.84245 -2.87842 0.54296 -2.63955 2.67233 -0.51017 -1.57595 1.52473 0.00357 -3.13505 -3.14056 0.00401 0.00079 -3.14092 -3.13825 0.00323 -0.00323 3.13719 3.13981 -0.00295 -0.00004 3.14075 3.14009 -0.00231 0.00347 -3.14115 -3.12805 0.01052 -0.00607 -3.10623 3.11198 0.01182 0.00015 -3.14025 3.13106 -0.00934 0.00037 -3.14121 -3.14111 0.00049 -0.00075 3.14084 -3.14153 0.00006 -0.14818 -2.27782 1.96124 2.99938 0.86975 -1.17438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000027 0.005456 0.001235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.645505e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 21 22 23 24 24 24 10 23 23 5 7 8 6 9 10 6 14 15 10 16 12 13 11 25 26 17 27 28 18 20 19 21 18 29 17 30 19 31 32 33 34 22 35 22 36 37 24 38 39 40 1.4389 1.4208 1.2446 1.4452 1.4411 1.4392 1.432 1.5224 1.4046 1.4357 1.4489 1.4728 1.4216 1.4438 1.4419 1.4435 1.5451 1.1047 1.1094 1.5153 1.1057 1.1119 1.4447 1.421 1.4449 1.4221 1.3831 1.0932 1.3659 1.0943 1.3836 1.0934 1.0969 1.0964 1.0963 1.4113 1.0962 1.4105 1.0963 1.0954 1.5126 1.0992 1.103 1.1047 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 5 5 7 6 6 9 3 3 6 4 4 5 3 3 10 3 3 12 4 4 4 11 11 25 1 1 4 9 9 9 17 17 27 8 8 18 8 8 19 5 5 18 6 6 17 7 7 19 11 11 15 12 12 14 13 13 16 12 12 22 13 13 22 20 20 21 1 1 2 23 23 23 38 38 39 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 7 8 8 9 10 10 6 14 14 5 15 15 10 16 16 12 13 13 11 25 26 25 26 26 4 7 7 17 27 28 27 28 28 18 20 20 19 21 21 18 29 29 17 30 30 19 31 31 15 32 32 14 33 33 16 34 34 22 35 35 22 36 36 21 37 37 2 24 24 38 39 40 39 40 40 119.2523 120.1888 120.6112 119.1997 119.3968 118.9309 121.5989 119.5991 117.6768 122.7202 120.1118 117.7714 122.1164 117.8463 119.6221 122.531 120.1566 120.3866 119.4568 112.8002 110.2578 107.7223 109.9634 109.3366 106.5384 120.1432 116.4705 123.3078 110.8504 109.7096 110.1406 110.7204 109.025 106.2918 118.3474 119.4686 122.1839 118.7416 119.3181 121.9402 121.8039 119.4127 118.7809 122.1477 118.7974 119.0428 120.854 118.4174 120.7258 120.8866 118.8974 120.1754 121.4015 118.4338 120.1646 121.1953 118.4649 120.3397 120.646 119.1965 120.1575 120.7289 119.1182 120.1529 120.3815 119.8083 119.8102 123.4508 109.867 126.681 111.4493 109.4135 109.1138 110.1707 109.3431 107.2503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 23 23 10 10 7 7 8 8 5 5 8 8 5 5 7 7 9 9 10 10 6 6 6 10 10 10 6 6 9 9 3 3 14 14 3 3 6 6 4 4 5 5 3 3 16 16 3 3 10 10 3 3 13 13 3 3 12 12 4 4 4 25 25 25 26 26 26 9 9 27 27 28 28 8 8 20 20 8 8 18 18 8 8 21 21 8 8 19 19 5 5 29 29 6 6 30 30 7 7 31 31 12 12 35 35 13 13 36 36 1 1 1 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 23 10 10 23 23 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 6 6 6 6 14 14 14 14 15 15 15 15 10 10 10 10 16 16 16 16 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 24 4 7 2 24 6 14 6 14 10 16 10 16 12 13 12 13 5 15 5 15 11 25 26 11 25 26 1 7 1 7 4 15 4 15 18 29 18 29 17 30 17 30 1 4 1 4 19 31 19 31 18 20 18 20 19 21 19 21 17 27 28 17 27 28 17 27 28 15 32 15 32 15 32 14 33 14 33 22 35 22 35 16 34 16 34 22 36 22 36 12 33 12 33 11 32 11 32 13 34 13 34 21 37 21 37 20 37 20 37 38 39 40 38 39 -72.2512 110.8657 1.0757 -178.5462 -0.3781 -179.6795 179.8357 0.5343 -0.3077 179.9778 179.4815 -0.233 -0.1477 179.8504 -179.936 0.0621 177.687 -2.0936 0.7507 -179.0298 32.7867 156.1485 -87.9714 -150.3616 -26.9997 88.8803 -178.1736 -1.5123 4.9604 -178.3783 0.1599 179.9307 179.4246 -0.8046 -0.5628 178.851 -179.8408 -0.427 -15.5926 165.6904 164.6315 -14.0855 178.0583 1.2836 -2.2361 -179.0108 0.1978 -179.2071 -179.5027 1.0924 -0.2317 179.9083 179.7702 -0.0898 0.145 -179.9305 -179.8569 0.0676 -45.4459 -168.0346 75.2999 -168.9709 68.4403 -48.2252 74.3861 -48.2027 -164.8682 31.1197 -151.1929 153.1195 -29.1931 -90.2846 87.4028 0.2132 -179.6232 -179.9309 0.2328 0.0462 -179.9573 -179.8082 0.1883 -0.1856 179.7553 179.8919 -0.1672 -0.0013 179.9464 179.9208 -0.1315 0.1924 -179.974 -179.2249 0.6086 -0.3629 -178.0209 178.351 0.693 0.0146 -179.9252 179.4057 -0.5341 0.0207 -179.9758 -179.9758 0.0277 -0.0435 179.953 -179.9907 0.0058 -8.7441 -130.8355 112.1059 171.6493 49.5579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 0 296.2341999999998 AuxInfo=1/0/N:24,17,11,22,20,21,15,9,18,19,14,16,23,12,13,6,5,4,7,8,3,10,2,1/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:40OO1C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s4s7;s9;s8;s8;s5;s6;s7;s11s15;s12s14;s13s16;s12;s13;s20s21;s1s2;s23;s9;s9;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280905 0.000000 3.679725 4.786431 0.000000 2.442060 3.149790 2.833960 0.000000 4.201306 5.026870 1.424357 2.452322 0.000000 3.718624 4.328440 2.454542 1.414393 1.413128 0.000000 2.383784 3.749978 1.420261 2.469048 2.469870 2.847248 0.000000 4.853765 5.976590 1.446050 4.279988 2.490434 3.779540 2.471251 0.000000 2.897366 3.062139 4.336335 1.502580 3.831161 2.533433 3.838817 5.782345 0.000000 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1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 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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 1.13230 0.85935 0.94360 0.89091 1.14773 1.12758 1.18414 0.30793 0.31525 0.37268 1.13245 0.85920 0.97436 0.83936 1.13583 1.18571 1.09153 0.38031 0.34570 0.23029 1.17426 0.81361 0.74664 0.48345 0.92376 0.92487 0.78766 -0.08772 -0.00652 0.20582 1.17430 0.81368 0.75109 0.41309 0.91929 0.91713 0.77858 -0.07883 -0.15504 0.20721 1.17427 0.81370 0.74916 0.46154 0.92863 0.91813 0.78677 -0.08762 -0.22071 0.20219 1.17428 0.81370 0.74730 0.49182 0.92808 0.91454 0.78530 -0.16045 -0.08755 0.21985 1.17426 0.81373 0.75078 0.45204 0.92081 0.92687 0.79548 -0.16970 -0.20660 0.21323 1.17427 0.81361 0.74757 0.49122 0.92201 0.92700 0.78544 -0.00815 -0.01714 0.21460 1.17420 0.81418 0.71845 0.66152 0.87002 0.89402 0.93313 0.12858 0.16152 0.21881 1.17432 0.81367 0.76131 0.35908 0.89050 0.82648 0.85379 0.11790 0.16433 0.20154 1.17423 0.81422 0.72196 0.65446 0.90918 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0.07699 1.17413 0.81433 0.72666 0.71037 0.93085 0.88847 0.94173 0.20988 0.16727 0.22219 0.51268 0.25426 0.50444 0.23340 0.51210 0.27022 0.50789 0.26714 0.52001 0.25515 0.52096 0.26006 0.51624 0.22046 0.52006 0.25229 0.51888 0.24093 0.51901 0.23848 0.51976 0.23273 0.51962 0.23425 0.51928 0.25125 0.50515 0.22581 0.50388 0.24806 0.50305 0.24573 -0.7976 0.4691 1.4513 1.7212 -116.3106 -115.6151 -149.0513 -2.0781 -6.6672 4.5928 10.6818 11.3772 -22.0590 -2.0781 -6.6672 4.5928 34.3283 27.1004 13.8520 -10.1268 7.5368 24.6822 11.6331 -5.5386 -0.7589 -2.7169 -6076.8132 -3004.7219 -330.9170 44.7671 -148.9430 -20.2755 8.6673 -102.3545 -27.0179 -1424.0984 -1311.0481 -666.8999 41.6446 -30.3757 47.0067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,17,11,22,20,21,15,9,18,19,14,16,23,12,13,6,5,4,7,8,3,10,2,1/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:40OO1C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s4s7;s9;s8;s8;s5;s6;s7;s11s15;s12s14;s13s16;s12;s13;s20s21;s1s2;s23;s9;s9;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348898 0.000000 3.748294 4.780860 0.000000 2.464439 3.215411 2.867941 0.000000 4.269915 5.033410 1.445163 2.484865 0.000000 3.766798 4.362348 2.489814 1.432001 1.435659 0.000000 2.432070 3.757323 1.441090 2.487359 2.501943 2.878940 0.000000 4.916208 5.938878 1.439164 4.307041 2.505558 3.810530 2.484255 0.000000 2.927459 3.192909 4.389780 1.522429 3.873105 2.551208 3.882149 5.828837 0.000000 1.438930 2.818456 2.451828 1.404642 2.831832 2.443305 1.421580 3.767857 2.555738 0.000000 4.335167 4.701716 5.197823 2.555047 4.337797 2.927958 4.997926 6.598070 1.545103 3.819150 0.000000 6.213543 7.095502 2.497056 5.191451 2.899425 4.334946 3.806692 1.441918 6.678429 4.948868 7.214957 0.000000 5.120694 6.245297 2.501314 5.180941 3.825618 4.991069 2.872408 1.443505 6.668420 4.293587 7.613126 2.491983 0.000000 5.717335 6.366449 2.476459 3.829834 1.448871 2.531615 3.804723 2.851347 5.082650 4.279891 5.254741 2.466239 4.294785 0.000000 4.951259 5.247951 3.856059 2.486985 2.545274 1.472782 4.350815 5.050439 2.866027 3.773641 2.507364 5.279130 6.335978 3.002004 0.000000 2.840660 4.241799 2.493587 3.812344 3.817552 4.322662 1.443765 2.856818 5.066764 2.512520 6.285305 4.298609 2.464318 4.969547 5.794560 0.000000 5.181428 5.395821 4.965412 2.887696 3.782391 2.485098 5.181517 6.254775 2.519947 4.287735 1.515296 6.588604 7.463562 4.342674 1.365925 6.594232 0.000000 6.513787 7.243977 2.850989 4.959434 2.474775 3.795423 4.292054 2.478786 6.322246 5.118041 6.594418 1.444672 3.800685 1.383128 4.385105 5.155604 5.723308 0.000000 4.224187 5.474776 2.866378 4.946518 4.311461 5.164572 2.459205 2.485398 6.310058 3.769343 7.441217 3.803934 1.444872 5.156044 6.616066 1.383585 7.573638 4.964003 0.000000 7.388794 8.282260 3.789510 6.574555 4.320354 5.755773 4.956914 2.472728 8.074567 6.213782 8.630528 1.421012 2.850917 3.770813 6.673519 5.137308 7.991131 2.508636 4.295607 0.000000 6.513897 7.580378 3.792356 6.566918 4.978699 6.256693 4.294427 2.473155 8.067057 5.715400 8.960888 2.848987 1.422116 5.134810 7.523534 3.768855 8.714799 4.293359 2.506823 2.448405 0.000000 7.514536 8.490988 4.289196 7.157054 5.175043 6.573111 5.149996 2.850036 8.678775 6.530521 9.405112 2.460793 2.462064 4.927008 7.665727 4.926378 8.942229 3.795483 3.794537 1.411287 1.410478 0.000000 1.420800 1.244635 4.711734 3.186154 5.143635 4.513433 3.454746 5.861154 3.221290 2.467233 4.739998 7.137182 6.026160 6.566571 5.537282 3.747101 5.641434 7.403817 5.077283 8.301391 7.386018 8.407042 0.000000 2.401501 2.467015 6.007790 4.534794 6.548509 5.918589 4.643149 7.067303 4.358283 3.758899 5.767689 8.414148 7.026121 7.988188 6.909681 4.600886 6.868378 8.783427 5.878945 9.508153 8.328172 9.468912 1.512571 0.000000 2.520495 3.101567 4.895424 2.168628 4.632876 3.434645 4.104792 6.308481 1.104745 2.696367 2.184805 7.303191 6.965443 5.933328 3.898375 5.070247 3.468353 7.101354 6.399159 8.661159 8.383985 9.131779 2.781452 3.618507 0.000000 3.315803 2.726811 4.822763 2.139383 4.301548 3.024774 4.320258 6.231910 1.109444 3.039518 2.180233 7.061752 7.057289 5.457374 3.213079 5.455274 2.883482 6.690137 6.689174 8.445308 8.442334 9.050075 3.152181 4.335524 1.774574 0.000000 4.994748 5.043505 6.233510 3.493043 5.376977 3.947646 5.955248 7.646654 2.182241 4.690743 1.105676 8.269982 8.638671 6.260517 3.377293 7.194349 2.168916 7.618694 8.402531 9.689294 10.001031 10.465403 5.156991 6.035366 2.575880 2.439198 0.000000 4.490417 5.336345 5.367886 2.942075 4.588987 3.312762 5.148932 6.719869 2.192418 4.040430 1.111879 7.344364 7.690499 5.485319 3.023594 6.371160 2.151938 6.767308 7.502717 8.729098 9.017745 9.473157 5.130723 6.019054 2.457090 3.092553 1.774415 0.000000 6.357778 6.862979 3.470055 4.196549 2.202260 2.773568 4.695763 3.944372 5.214225 4.932286 5.095265 3.447954 5.387729 1.093182 2.661767 5.951824 3.938926 2.136361 6.225621 4.643058 6.196709 5.890592 7.142062 8.583974 6.158972 5.552303 6.024426 5.360370 0.000000 5.910934 6.107270 4.219213 3.463206 2.787726 2.217989 4.993740 5.198873 3.937909 4.644637 3.499940 5.129808 6.581211 2.687768 1.094348 6.418496 2.124779 4.010040 7.072577 6.451331 7.637145 7.581252 6.487191 7.903509 4.986354 4.168603 4.264443 3.979852 2.001750 0.000000 2.472902 3.949920 3.473638 4.140848 4.685422 4.942519 2.186851 3.949964 5.156175 2.738890 6.479705 5.391816 3.460260 5.936569 6.383993 1.093356 7.013143 6.217846 2.157674 6.206921 4.661367 5.905689 3.237727 3.791020 4.939963 5.512710 7.292145 6.545910 6.869575 7.121294 0.000000 6.251528 6.335823 5.943565 3.981435 4.669830 3.480340 6.253013 7.169970 3.488954 5.383170 2.259585 7.359324 8.435476 4.989142 2.138960 7.674804 1.096897 6.351173 8.620739 8.731292 9.640876 9.769141 6.645147 7.836472 4.378439 3.716186 2.488889 2.780864 4.376182 2.448586 8.109145 0.000000 7.595467 8.261142 3.947339 5.938216 3.467891 4.683180 5.388380 3.466482 7.233653 6.189114 7.363950 2.190312 4.677391 2.153850 5.029918 6.222208 6.346914 1.096382 5.936494 2.734021 4.924752 4.139232 8.469011 9.863885 8.061919 7.578515 8.357663 7.531499 2.460410 4.451479 7.293444 6.833225 0.000000 4.873238 6.097438 3.962571 5.924410 5.407691 6.235741 3.456474 3.471859 7.220337 4.664758 8.406430 4.678449 2.190747 6.221908 7.694812 2.156027 8.618841 5.935182 1.096271 4.924349 2.730567 4.135389 5.624299 6.204522 7.205904 7.578558 9.339398 8.440712 7.299379 8.167121 2.495993 9.677090 6.855806 0.000000 8.357531 9.182738 4.670670 7.339932 4.955787 6.374912 5.931695 3.463675 8.804922 7.121355 9.230535 2.177312 3.947124 4.115646 7.112045 6.207859 8.447223 2.738167 5.391808 1.096209 3.441384 2.178952 9.262501 10.513339 9.463652 9.162710 10.278778 9.333590 4.799458 6.732453 7.284800 9.085976 2.505096 6.004193 0.000000 6.946483 8.034502 4.674687 7.327656 5.952033 7.163793 4.929886 3.464188 8.792547 6.337020 9.773306 3.945270 2.177512 6.204993 8.485410 4.111068 9.634062 5.389626 2.733179 3.441551 1.096284 2.178237 7.765213 8.553628 9.009520 9.157633 10.795707 9.808612 7.275360 8.659182 4.821608 10.593324 6.005071 2.497711 4.346479 0.000000 8.555973 9.516818 5.384571 8.252426 6.243596 7.651930 6.218219 3.945412 9.774126 7.609508 10.490164 3.450367 3.451499 5.899275 8.710101 5.897682 9.999079 4.679919 4.677702 2.174513 2.173805 1.095376 9.431888 10.452063 10.220874 10.137856 11.552848 10.545149 6.810005 8.573063 6.827022 10.801785 4.839451 4.833675 2.506512 2.505695 0.000000 2.424304 3.336013 6.091553 4.706724 6.690969 6.098769 4.690780 7.117449 4.582916 3.862051 5.879231 8.489415 7.015147 8.137796 7.126914 4.554281 7.060403 8.903539 5.817868 9.558941 8.302058 9.475413 2.170757 1.099233 3.707516 4.809449 6.205335 5.925264 8.758976 8.152319 3.673738 8.043850 9.991724 6.092323 10.579654 8.489671 10.447225 0.000000 3.203841 2.758575 6.821548 4.990381 7.194443 6.391730 5.522408 7.965503 4.479662 4.476258 5.781526 9.265347 8.026064 8.620829 7.201224 5.629753 6.974072 9.518357 6.930558 10.415190 9.350651 10.451115 2.147884 1.102954 3.684762 4.313270 5.844048 6.095698 9.114956 8.215059 4.870702 7.854498 10.579376 7.290756 11.391536 9.612987 11.451678 1.805807 0.000000 3.079129 2.853310 6.372860 5.290389 7.071635 6.602825 4.992564 7.279220 5.282724 4.358075 6.748950 8.657407 7.056983 8.485310 7.679217 4.683084 7.756463 9.160723 5.823694 9.647233 8.268550 9.475084 2.145367 1.104726 4.641852 5.166117 7.042556 7.045226 9.157724 8.619603 3.783459 8.740821 10.243200 5.989590 10.679320 8.378278 10.403762 1.798104 1.777524 0.000000 0.3920051 0.1927162 0.1344514 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= 264 264 264 264 264 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13633 LenP2D= 43671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.34D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 264 264 264 264 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -996.738669870503 -996.860447837346 -0.121777966843 -996.918229614409 -0.057781777063 -996.427824912733 0.490404701676 -997.066899688293 -0.639074775560 -997.109455208620 -0.042555520327 -997.111912860335 -0.002457651715 -997.111977662875 -0.000064802539 -997.112012127883 -0.000034465009 -997.112018519101 -0.000006391218 -997.112328143462 -0.000309624361 -997.112328275440 -0.000000131978 -997.112328413650 -0.000000138210 -997.112328885641 -0.000000471991 -997.112328906724 -0.000000021083 -997.112328907711 -0.000000000987 -997.112328907798 -0.000000000087 -997.112328907847 -0.000000000049 -997.112328907807 0.000000000040 -997.112328908 19 9.931803461498e+02 -6.160461404716e+03 2.250391331690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.13796287e-01 1.84577530e-01 5.70973280e-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 8 8 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 1 1 0.005236349 0.002229524 0.016271080 -0.011155251 -0.023043828 -0.064056898 0.016301970 0.001685833 -0.000611146 0.000500100 0.006925085 0.002389220 0.010955621 -0.008703989 -0.002349341 -0.006773151 -0.008131259 -0.000572827 0.004711442 0.008211471 0.002087586 -0.015006647 -0.002176759 -0.000174117 -0.010282272 0.003857993 -0.004287764 0.002195758 -0.005574527 0.000610992 -0.007973501 0.003908668 0.006361576 -0.006047056 -0.014354423 -0.001704726 -0.008753665 0.012984744 0.001802766 -0.026890996 -0.002201759 -0.000165711 0.020624644 0.004104811 -0.006170917 -0.026916154 -0.004226623 -0.000500335 -0.019912627 -0.007630482 0.000514821 0.023584486 0.007418108 0.000660618 0.024855886 -0.002670579 -0.000666440 0.005476877 -0.004932312 -0.000725915 0.004017924 0.006255894 0.000788329 0.012127582 0.001303428 0.000021260 0.005028606 0.021729714 0.049846333 -0.011104897 0.018121377 0.006417345 0.000855498 -0.000917768 -0.001870958 0.000765713 -0.001591551 0.003851161 0.001216827 -0.000348407 0.000704916 -0.000483477 0.000030595 0.000015942 0.003951541 -0.001623548 0.000438544 -0.003235049 -0.004181005 0.000035406 0.000458931 0.002519615 0.000621770 0.001034545 -0.007169709 -0.001289398 0.002075385 -0.004204102 -0.000637602 0.001186033 0.004679406 0.000605378 0.002507243 -0.004584233 -0.000610930 0.001357525 0.005026323 0.000627103 0.003946777 0.000499329 0.000009114 0.001349199 -0.003225389 -0.002459733 -0.001651149 -0.000393195 -0.002731797 -0.000136570 0.000393531 -0.003094707 0.064056898 0.010981318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.123571616218 -997.123968970033 -0.000397353815 -997.123968463804 0.000000506229 -997.124214199133 -0.000245735329 -997.124213731612 0.000000467521 -997.124214753130 -0.000001021518 -997.124214900160 -0.000000147030 -997.124215007832 -0.000000107671 -997.124215008507 -0.000000000676 -997.124215008977 -0.000000000469 -997.124215009035 -0.000000000058 -997.124215009006 0.000000000029 -997.124215009 12 9.921263062178e+02 -6.121082850151e+03 2.231353009824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815995 -18.769431 -10.040865 -9.965087 -9.921587 -9.921386 -9.920520 -9.920100 -9.919859 -9.917800 -9.917538 -9.917242 -9.915938 -9.908366 -9.908339 -9.907946 -9.907679 -9.907617 -9.907494 -9.907056 -9.906955 -9.904090 -9.903754 -9.902335 -1.016607 -0.945726 -0.815433 -0.786221 -0.759058 -0.750461 -0.722201 -0.704164 -0.691047 -0.680301 -0.676954 -0.659295 -0.638660 -0.589971 -0.581603 -0.572010 -0.556065 -0.547010 -0.532803 -0.494001 -0.478919 -0.472062 -0.458701 -0.452728 -0.442368 -0.435906 -0.424379 -0.418676 -0.412999 -0.405034 -0.397840 -0.388956 -0.383007 -0.379937 -0.371789 -0.367970 -0.363696 -0.360499 -0.349222 -0.347779 -0.345428 -0.340060 -0.332964 -0.328038 -0.319253 -0.308251 -0.305152 -0.295897 -0.289679 -0.279347 -0.275278 -0.269973 -0.250987 -0.235624 -0.230913 -0.224923 -0.203166 -0.173729 -0.090940 -0.058706 -0.054809 -0.043394 -0.032418 -0.004941 0.024658 0.055199 0.063849 0.088586 0.094655 0.099213 0.104545 0.108313 0.110546 0.117998 0.122629 0.124428 0.128562 0.134196 0.139319 0.147097 0.150469 0.156412 0.165738 0.169719 0.170580 0.176799 0.179206 0.189065 0.191027 0.195737 0.203352 0.208253 0.216221 0.217626 0.227237 0.238674 0.241257 0.244338 0.249927 0.253691 0.259194 0.260504 0.264538 0.268131 0.274654 0.281201 0.284573 0.288819 0.293818 0.305344 0.306723 0.310952 0.316647 0.325412 0.327417 0.331908 0.332225 0.336795 0.345182 0.348438 0.351223 0.359165 0.361483 0.365309 0.369138 0.372923 0.376744 0.377202 0.383130 0.386046 0.390717 0.399654 0.403939 0.406981 0.412698 0.414427 0.426602 0.435067 0.440149 0.443641 0.449959 0.462159 0.473570 0.477354 0.480109 0.484520 0.488920 0.503603 0.506894 0.517334 0.532333 0.544945 0.550973 0.556812 0.559412 0.575509 0.578862 0.594602 0.602946 0.615767 0.620273 0.625261 0.629630 0.645409 0.650098 0.667606 0.673381 0.684719 0.689836 0.695116 0.710633 0.723912 0.751756 0.776971 0.783876 0.785897 0.816309 0.830176 0.842568 0.866564 0.886394 0.901738 0.915126 0.937582 0.941496 0.951169 0.955531 0.970908 0.974229 0.977989 0.987358 0.993140 0.999400 1.005028 1.010792 1.029066 1.041122 1.065327 1.103907 1.110455 1.117982 1.127711 1.139175 1.152989 1.162719 1.186648 1.196602 1.212881 1.223175 1.226833 1.244335 1.255963 1.264809 1.288078 1.296775 1.304942 1.318469 1.364687 1.412816 1.439160 1.461146 1.483845 1.683122 1.745569 22.254250 22.375235 22.468799 22.499291 22.519397 22.535870 22.595720 22.598022 22.607145 22.613205 22.637310 22.653500 22.667438 22.694592 22.726091 22.735313 22.766309 22.769702 22.781075 22.794740 22.805554 22.852378 41.527808 41.539245 29.115228 29.116618 15.957993 15.953932 15.952079 15.952820 15.953298 15.951949 15.952603 15.952773 15.951909 15.953196 15.954960 15.953608 15.955274 15.953286 15.955957 15.953994 15.954074 15.954301 15.954401 15.957433 15.954229 15.956375 2.498035 2.805996 1.487382 1.492548 1.528274 1.485359 1.598302 1.542307 1.560145 1.600232 1.656889 1.637904 1.684747 1.614093 1.536448 1.519459 1.476243 1.529554 1.621361 1.544577 1.205891 1.461898 1.316958 1.446892 1.552616 1.233893 1.482802 1.573401 1.292512 1.205616 1.350450 1.322558 1.332418 1.370019 1.164651 1.421407 1.318366 1.350528 1.396618 1.397245 1.501035 1.403057 1.368509 1.635894 1.118305 1.413786 1.137836 1.420446 1.660729 1.707519 1.094377 2.060254 1.463419 2.235890 1.218141 1.187813 1.292965 1.304295 1.440502 1.514866 2.194337 1.387859 1.464354 1.596366 1.546651 2.089567 1.641310 1.286552 1.285330 1.478824 1.391953 1.294320 1.387090 1.165434 1.335035 1.144779 1.233562 1.122308 1.582326 1.277804 1.288599 1.242762 1.270166 1.287502 1.629985 1.428604 1.344846 1.456923 1.533814 1.449878 1.628583 1.317175 1.312265 1.403689 1.085627 1.364779 1.297041 1.399197 1.439801 1.464701 1.502184 1.328837 1.562265 1.502497 1.569903 1.407119 1.511698 1.407102 1.690065 1.542820 1.645884 1.641896 1.690461 1.709620 1.589292 1.719981 1.509269 1.626611 1.761608 1.750314 1.517634 1.979912 1.427707 1.801105 2.140756 1.730124 1.932966 2.037445 2.026163 2.011624 1.558097 1.797741 2.120707 1.786087 1.970171 2.006769 2.339424 1.968744 1.500185 2.080604 2.194639 2.406652 1.771193 1.839293 1.938201 2.033677 2.241851 2.488463 2.137060 1.845495 2.434772 1.940423 2.321110 1.981005 1.922258 2.493877 1.948614 2.249680 1.967356 2.552237 2.279171 2.215645 2.800185 2.890702 2.806762 2.161916 3.467701 2.357961 2.774287 2.352851 2.482072 2.225224 2.244122 2.238050 2.100889 2.279774 2.448552 2.518507 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136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85930 0.94703 0.90386 1.14488 1.11645 1.16624 0.32719 0.32458 0.36733 1.13254 0.85913 0.97753 0.86155 1.13207 1.17625 1.06693 0.39244 0.36560 0.23966 1.17429 0.81364 0.74505 0.50932 0.92024 0.91262 0.78667 -0.10208 0.01530 0.20409 1.17435 0.81370 0.75001 0.44018 0.91163 0.90949 0.77326 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1.17446 0.81407 0.75334 0.53360 0.90813 0.90528 0.75703 0.04462 0.11533 0.20634 1.17437 0.81394 0.74888 0.57453 0.93749 0.91588 0.76220 0.22404 0.11427 0.24923 1.17437 0.81396 0.74931 0.57322 0.93121 0.92260 0.76129 0.16429 0.14238 0.24857 1.17437 0.81400 0.75049 0.56729 0.91951 0.93049 0.76446 0.09650 0.19954 0.25384 1.17437 0.81399 0.75048 0.56738 0.91559 0.93378 0.76435 0.08451 0.20659 0.25378 1.17440 0.81412 0.75287 0.53632 0.94122 0.91176 0.75732 0.14744 -0.02775 0.23933 1.17472 0.81396 0.81342 0.24249 0.76156 0.83944 0.81186 0.12596 0.08743 0.06489 1.17417 0.81434 0.72761 0.71422 0.91962 0.88017 0.94728 0.20052 0.16538 0.21858 0.51387 0.25049 0.50689 0.23769 0.51269 0.26994 0.50770 0.26605 0.51878 0.25106 0.51876 0.26040 0.51484 0.22122 0.51583 0.26178 0.51580 0.24801 0.51577 0.24587 0.51610 0.24126 0.51596 0.24254 0.51627 0.25695 0.50634 0.23304 0.50306 0.24771 0.50194 0.24595 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 O O 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 H H -0.289230 -0.203692 0.020858 0.259454 0.280089 0.178243 0.351946 -0.019077 -0.570638 -0.171159 -0.481210 0.500501 0.477428 -0.455480 -0.333558 -0.475749 -0.212199 -0.514833 -0.481194 -0.470501 -0.464815 -0.247026 0.264256 -0.761885 0.235639 0.255419 0.217367 0.226251 0.230165 0.220843 0.263945 0.222394 0.236191 0.238365 0.242635 0.241499 0.226785 0.260623 0.249233 0.252116 0.00000 -3.09079798e-01 1.16606252e-01 5.94320616e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7856 0.2964 1.5106 1.7283 -114.9139 -115.1427 -150.1693 -2.0970 -6.5725 5.1895 11.8281 11.5993 -23.4273 -2.0970 -6.5725 5.1895 28.3642 23.8375 12.9453 -11.7875 9.9598 20.2169 11.0820 -7.4468 -2.1809 0.2073 -6145.2988 -3021.0319 -366.1930 36.2356 -132.6583 -13.6630 12.0893 -96.5939 -29.0288 -1439.1567 -1341.1764 -680.9075 35.0232 -23.1141 51.4474 0 -997.124215 6.886E-9 3.078E-5 8.7938856,8.6237617,-17.4176474,-1.5590441,-4.8864981,3.8582766 C01 [X(C22H16O2)] -0.3090798 0.1166063 0.5943206 @ 0.000062564 -0.000011910 -0.000031846 0.000044767 0.000025054 0.000011665 0.000046219 0.000013623 -0.000004309 -0.000004654 0.000038384 0.000005255 -0.000011584 -0.000049603 -0.000013833 0.000022616 -0.000032726 -0.000008944 0.000013393 0.000030621 0.000036056 -0.000045441 -0.000005375 0.000003078 -0.000022464 0.000018215 0.000011222 0.000031998 0.000000627 -0.000036291 -0.000013635 -0.000002772 0.000015525 -0.000002590 -0.000028860 -0.000002062 -0.000001628 0.000016906 0.000007742 -0.000077436 0.000016207 0.000002234 0.000046073 0.000025942 -0.000026309 -0.000031541 -0.000014860 -0.000005630 -0.000041390 0.000008906 -0.000025721 0.000020961 0.000014710 -0.000001194 0.000036763 -0.000008292 -0.000002021 0.000007430 -0.000017462 0.000003261 0.000002520 0.000012213 0.000005817 0.000028754 -0.000011874 0.000001908 -0.000079362 -0.000073293 0.000053910 -0.000091504 -0.000010403 0.000126550 0.000003673 -0.000014887 -0.000030087 0.000012638 0.000014985 0.000002901 0.000007198 0.000006023 0.000004072 -0.000016418 0.000007473 0.000014816 -0.000027752 -0.000035974 -0.000006054 0.000028250 -0.000027350 0.000004896 0.000002345 0.000019471 0.000010130 0.000001619 -0.000014821 -0.000004925 -0.000010354 -0.000025345 -0.000002014 0.000002035 0.000013357 0.000009926 0.000002370 -0.000022857 0.000000660 0.000004161 0.000005105 0.000009342 0.000012775 -0.000009179 0.000005166 0.000015184 0.000012633 -0.000042791 0.000019430 0.000104116 -0.000098645 0.000002017 0.000013274 -0.000003456 296.2341999999998 AuxInfo=1/0/N:24,17,11,22,20,21,15,9,18,19,14,16,23,12,13,6,5,4,7,8,3,10,2,1/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:40OO1C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s4s7;s9;s8;s8;s5;s6;s7;s11s15;s12s14;s13s16;s12;s13;s20s21;s1s2;s23;s9;s9;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000187899 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C22H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:24,17,11,22,20,21,15,9,18,19,14,16,23,12,13,6,5,4,7,8,3,10,2,1/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:40OO1C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s4s7;s9;s8;s8;s5;s6;s7;s11s15;s12s14;s13s16;s12;s13;s20s21;s1s2;s23;s9;s9;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5470.inp" -scrdir="/scratch/" chk=000187899-Freq.chk nprocshared=4 mem=7GB #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 000187899 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 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 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 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 (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| 0.000131 0.000043 0.140006 0.027331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.228684e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1900.4792986050 272 640 272 82 82 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 40 40 40 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 0 296.2341999999998 AuxInfo=1/0/N:24,17,11,22,20,21,15,9,18,19,14,16,23,12,13,6,5,4,7,8,3,10,2,1/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:40OO1C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s4s7;s9;s8;s8;s5;s6;s7;s11s15;s12s14;s13s16;s12;s13;s20s21;s1s2;s23;s9;s9;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348898 0.000000 3.748295 4.780861 0.000000 2.464439 3.215412 2.867941 0.000000 4.269914 5.033410 1.445163 2.484864 0.000000 3.766798 4.362347 2.489815 1.432000 1.435659 0.000000 2.432069 3.757323 1.441091 2.487359 2.501943 2.878940 0.000000 4.916209 5.938878 1.439164 4.307042 2.505558 3.810531 2.484256 0.000000 2.927459 3.192909 4.389781 1.522430 3.873105 2.551208 3.882149 5.828837 0.000000 1.438929 2.818456 2.451829 1.404642 2.831831 2.443304 1.421580 3.767857 2.555737 0.000000 4.335167 4.701716 5.197823 2.555047 4.337797 2.927958 4.997926 6.598071 1.545103 3.819150 0.000000 6.213543 7.095502 2.497055 5.191450 2.899425 4.334946 3.806693 1.441918 6.678429 4.948868 7.214957 0.000000 5.120693 6.245297 2.501314 5.180941 3.825618 4.991069 2.872408 1.443505 6.668420 4.293587 7.613127 2.491983 0.000000 5.717336 6.366450 2.476459 3.829834 1.448872 2.531616 3.804724 2.851348 5.082650 4.279891 5.254741 2.466238 4.294785 0.000000 4.951259 5.247952 3.856059 2.486985 2.545274 1.472782 4.350815 5.050439 2.866027 3.773641 2.507365 5.279129 6.335978 3.002003 0.000000 2.840660 4.241800 2.493588 3.812344 3.817552 4.322661 1.443765 2.856819 5.066764 2.512520 6.285305 4.298609 2.464318 4.969548 5.794560 0.000000 5.181428 5.395821 4.965412 2.887696 3.782391 2.485098 5.181517 6.254775 2.519947 4.287735 1.515296 6.588604 7.463562 4.342674 1.365925 6.594232 0.000000 6.513787 7.243978 2.850988 4.959434 2.474775 3.795424 4.292054 2.478786 6.322246 5.118041 6.594418 1.444671 3.800685 1.383127 4.385105 5.155604 5.723308 0.000000 4.224187 5.474776 2.866377 4.946518 4.311461 5.164572 2.459205 2.485398 6.310058 3.769344 7.441217 3.803934 1.444871 5.156045 6.616066 1.383586 7.573638 4.964003 0.000000 7.388794 8.282260 3.789509 6.574555 4.320354 5.755773 4.956914 2.472728 8.074567 6.213783 8.630528 1.421012 2.850917 3.770812 6.673518 5.137308 7.991131 2.508636 4.295607 0.000000 6.513897 7.580378 3.792355 6.566918 4.978699 6.256693 4.294427 2.473154 8.067057 5.715400 8.960888 2.848987 1.422116 5.134810 7.523533 3.768855 8.714799 4.293359 2.506823 2.448405 0.000000 7.514536 8.490988 4.289195 7.157054 5.175043 6.573112 5.149996 2.850035 8.678776 6.530521 9.405112 2.460793 2.462065 4.927008 7.665726 4.926379 8.942229 3.795483 3.794537 1.411288 1.410478 0.000000 1.420800 1.244635 4.711735 3.186154 5.143635 4.513433 3.454746 5.861154 3.221290 2.467234 4.739998 7.137182 6.026160 6.566572 5.537283 3.747101 5.641434 7.403818 5.077283 8.301392 7.386018 8.407042 0.000000 2.401501 2.467015 6.007791 4.534794 6.548509 5.918589 4.643149 7.067304 4.358283 3.758899 5.767689 8.414148 7.026121 7.988188 6.909682 4.600886 6.868378 8.783427 5.878945 9.508154 8.328172 9.468912 1.512571 0.000000 2.520495 3.101567 4.895424 2.168628 4.632875 3.434644 4.104791 6.308480 1.104745 2.696367 2.184805 7.303190 6.965442 5.933328 3.898375 5.070247 3.468353 7.101353 6.399158 8.661159 8.383985 9.131779 2.781452 3.618507 0.000000 3.315803 2.726810 4.822763 2.139384 4.301548 3.024774 4.320258 6.231911 1.109444 3.039517 2.180233 7.061751 7.057289 5.457375 3.213080 5.455274 2.883482 6.690137 6.689174 8.445308 8.442334 9.050075 3.152181 4.335524 1.774574 0.000000 4.994748 5.043506 6.233511 3.493044 5.376978 3.947646 5.955248 7.646655 2.182242 4.690743 1.105676 8.269982 8.638671 6.260517 3.377293 7.194349 2.168916 7.618695 8.402532 9.689294 10.001031 10.465403 5.156992 6.035366 2.575880 2.439199 0.000000 4.490416 5.336345 5.367886 2.942075 4.588986 3.312761 5.148932 6.719869 2.192417 4.040429 1.111879 7.344364 7.690498 5.485319 3.023594 6.371159 2.151938 6.767308 7.502717 8.729098 9.017744 9.473157 5.130723 6.019054 2.457089 3.092553 1.774415 0.000000 6.357778 6.862979 3.470055 4.196548 2.202261 2.773569 4.695763 3.944372 5.214225 4.932286 5.095266 3.447954 5.387729 1.093182 2.661767 5.951824 3.938926 2.136361 6.225621 4.643058 6.196708 5.890592 7.142063 8.583974 6.158972 5.552303 6.024426 5.360370 0.000000 5.910934 6.107270 4.219213 3.463206 2.787726 2.217989 4.993741 5.198874 3.937909 4.644637 3.499940 5.129808 6.581211 2.687768 1.094347 6.418497 2.124778 4.010040 7.072577 6.451331 7.637145 7.581252 6.487192 7.903509 4.986353 4.168603 4.264443 3.979852 2.001751 0.000000 2.472902 3.949920 3.473639 4.140848 4.685422 4.942519 2.186851 3.949965 5.156175 2.738890 6.479705 5.391816 3.460260 5.936569 6.383993 1.093356 7.013143 6.217846 2.157675 6.206921 4.661367 5.905690 3.237727 3.791020 4.939963 5.512710 7.292146 6.545909 6.869575 7.121294 0.000000 6.251528 6.335824 5.943565 3.981436 4.669830 3.480341 6.253013 7.169970 3.488954 5.383170 2.259585 7.359325 8.435476 4.989143 2.138961 7.674805 1.096897 6.351174 8.620739 8.731292 9.640876 9.769141 6.645148 7.836473 4.378439 3.716187 2.488889 2.780864 4.376183 2.448586 8.109145 0.000000 7.595466 8.261142 3.947339 5.938216 3.467891 4.683181 5.388381 3.466482 7.233653 6.189114 7.363950 2.190311 4.677391 2.153849 5.029917 6.222208 6.346914 1.096382 5.936494 2.734021 4.924752 4.139232 8.469012 9.863885 8.061918 7.578515 8.357663 7.531499 2.460410 4.451479 7.293444 6.833226 0.000000 4.873238 6.097439 3.962571 5.924410 5.407691 6.235742 3.456475 3.471859 7.220337 4.664758 8.406431 4.678449 2.190747 6.221909 7.694813 2.156027 8.618842 5.935182 1.096271 4.924349 2.730567 4.135389 5.624300 6.204523 7.205904 7.578558 9.339399 8.440712 7.299380 8.167121 2.495993 9.677090 6.855806 0.000000 8.357530 9.182738 4.670669 7.339932 4.955787 6.374913 5.931695 3.463675 8.804922 7.121356 9.230535 2.177312 3.947124 4.115646 7.112045 6.207859 8.447224 2.738166 5.391808 1.096209 3.441383 2.178952 9.262501 10.513339 9.463652 9.162710 10.278778 9.333590 4.799458 6.732453 7.284800 9.085976 2.505096 6.004193 0.000000 6.946482 8.034502 4.674687 7.327656 5.952033 7.163794 4.929886 3.464188 8.792547 6.337020 9.773306 3.945270 2.177512 6.204993 8.485410 4.111068 9.634063 5.389626 2.733179 3.441551 1.096285 2.178237 7.765213 8.553628 9.009520 9.157633 10.795708 9.808612 7.275360 8.659183 4.821608 10.593325 6.005071 2.497711 4.346479 0.000000 8.555974 9.516819 5.384572 8.252426 6.243596 7.651931 6.218220 3.945412 9.774126 7.609509 10.490165 3.450368 3.451500 5.899275 8.710101 5.897683 9.999079 4.679919 4.677702 2.174514 2.173805 1.095377 9.431889 10.452063 10.220874 10.137857 11.552849 10.545150 6.810006 8.573064 6.827023 10.801786 4.839451 4.833675 2.506513 2.505696 0.000000 2.424304 3.336013 6.091554 4.706724 6.690969 6.098769 4.690780 7.117450 4.582916 3.862051 5.879231 8.489415 7.015147 8.137797 7.126914 4.554281 7.060403 8.903538 5.817869 9.558941 8.302058 9.475413 2.170756 1.099232 3.707516 4.809449 6.205335 5.925263 8.758976 8.152318 3.673737 8.043850 9.991724 6.092323 10.579654 8.489671 10.447225 0.000000 3.203841 2.758575 6.821548 4.990381 7.194443 6.391729 5.522408 7.965503 4.479661 4.476258 5.781526 9.265347 8.026063 8.620829 7.201224 5.629753 6.974071 9.518357 6.930558 10.415190 9.350651 10.451115 2.147883 1.102954 3.684762 4.313269 5.844048 6.095697 9.114956 8.215059 4.870701 7.854498 10.579376 7.290757 11.391536 9.612987 11.451678 1.805807 0.000000 3.079130 2.853310 6.372861 5.290390 7.071635 6.602825 4.992564 7.279220 5.282725 4.358076 6.748950 8.657407 7.056983 8.485311 7.679217 4.683084 7.756463 9.160723 5.823694 9.647234 8.268550 9.475085 2.145367 1.104726 4.641852 5.166117 7.042557 7.045226 9.157724 8.619603 3.783459 8.740821 10.243200 5.989590 10.679320 8.378278 10.403763 1.798104 1.777524 0.000000 C22H16O2 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 0 296.2341999999998 AuxInfo=1/0/N:24,17,11,22,20,21,15,9,18,19,14,16,23,12,13,6,5,4,7,8,3,10,2,1/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:40OO1C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s4s7;s9;s8;s8;s5;s6;s7;s11s15;s12s14;s13s16;s12;s13;s20s21;s1s2;s23;s9;s9;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3920051 0.1927161 0.1344514 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= 15576 NPrTT= 80752 LenC2= 13633 LenP2D= 43671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.34D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 264 264 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -996.760904838729 -996.869300369873 -0.108395531144 -996.881586348780 -0.012285978907 -996.559561942583 0.322024406197 -997.097437291728 -0.537875349145 -997.121011083987 -0.023573792259 -997.123791081284 -0.002779997297 -997.123896784794 -0.000105703510 -997.123933137839 -0.000036353046 -997.123938139051 -0.000005001212 -997.124102819447 -0.000164680396 -997.124101434384 0.000001385063 -997.124103351703 -0.000001917319 -997.124103342061 0.000000009642 -997.124103408216 -0.000000066155 -997.124103411584 -0.000000003368 -997.124103411938 -0.000000000355 -997.124103412009 -0.000000000071 -997.124103412034 -0.000000000025 -997.124103412 19 9.921268430960e+02 -6.121083471631e+03 2.231353226518e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447755. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 2.14D+03 3.98D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 5.05D+02 2.44D+00. 120 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 3.89D+00 1.52D-01. 120 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.90D-03 2.65D-03. 94 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 3.23D-07 5.19D-05. 17 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 5.03D-11 6.51D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.33D-14 8.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-14 Solved reduced A of dimension 594 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 431.731 -41.440 293.812 10.102 12.344 117.138 1026.788 -157.599 648.037 31.924 47.903 219.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4831.100S 2017-10-26T11:00:21.000+02:00 -18.81600 -18.76943 -10.04087 -9.96508 -9.92158 -9.92137 -9.92051 -9.92010 -9.91986 -9.91780 -9.91753 -9.91724 -9.91594 -9.90836 -9.90833 -9.90794 -9.90767 -9.90761 -9.90749 -9.90705 -9.90695 -9.90409 -9.90375 -9.90233 -1.01661 -0.94573 -0.81543 -0.78621 -0.75905 -0.75046 -0.72220 -0.70416 -0.69105 -0.68030 -0.67695 -0.65930 -0.63866 -0.58997 -0.58160 -0.57201 -0.55606 -0.54701 -0.53280 -0.49400 -0.47891 -0.47206 -0.45869 -0.45272 -0.44237 -0.43590 -0.42438 -0.41867 -0.41300 -0.40503 -0.39784 -0.38895 -0.38301 -0.37993 -0.37179 -0.36797 -0.36369 -0.36050 -0.34922 -0.34778 -0.34543 -0.34006 -0.33296 -0.32804 -0.31925 -0.30825 -0.30515 -0.29590 -0.28968 -0.27935 -0.27528 -0.26998 -0.25099 -0.23563 -0.23091 -0.22492 -0.20316 -0.17373 -0.09094 -0.05871 -0.05481 -0.04339 -0.03241 -0.00494 0.02466 0.05519 0.06386 0.08859 0.09466 0.09922 0.10455 0.10832 0.11056 0.11800 0.12262 0.12444 0.12857 0.13420 0.13933 0.14710 0.15046 0.15639 0.16575 0.16973 0.17058 0.17681 0.17920 0.18907 0.19103 0.19575 0.20336 0.20827 0.21624 0.21763 0.22725 0.23868 0.24126 0.24438 0.24992 0.25370 0.25921 0.26052 0.26454 0.26815 0.27467 0.28123 0.28457 0.28883 0.29381 0.30535 0.30672 0.31097 0.31666 0.32542 0.32743 0.33192 0.33224 0.33680 0.34519 0.34846 0.35122 0.35918 0.36150 0.36531 0.36915 0.37293 0.37675 0.37721 0.38314 0.38604 0.39072 0.39968 0.40395 0.40701 0.41270 0.41443 0.42661 0.43508 0.44014 0.44366 0.44998 0.46218 0.47357 0.47736 0.48013 0.48453 0.48891 0.50361 0.50687 0.51734 0.53233 0.54495 0.55099 0.55681 0.55942 0.57552 0.57886 0.59461 0.60295 0.61578 0.62026 0.62525 0.62964 0.64541 0.65011 0.66761 0.67338 0.68474 0.68984 0.69512 0.71064 0.72392 0.75177 0.77695 0.78386 0.78588 0.81629 0.83018 0.84257 0.86656 0.88640 0.90173 0.91513 0.93759 0.94149 0.95116 0.95553 0.97091 0.97423 0.97799 0.98735 0.99312 0.99941 1.00503 1.01078 1.02906 1.04113 1.06533 1.10391 1.11047 1.11799 1.12769 1.13918 1.15298 1.16272 1.18665 1.19660 1.21288 1.22317 1.22681 1.24434 1.25594 1.26480 1.28809 1.29677 1.30496 1.31847 1.36470 1.41282 1.43916 1.46114 1.48384 1.68311 1.74554 22.25426 22.37523 22.46881 22.49930 22.51940 22.53588 22.59572 22.59802 22.60715 22.61321 22.63731 22.65350 22.66744 22.69460 22.72610 22.73532 22.76631 22.76971 22.78108 22.79475 22.80556 22.85238 41.52780 41.53924 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 O O 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 H H -0.289248 -0.203709 0.020597 0.259499 0.280137 0.178086 0.352215 -0.019163 -0.570638 -0.171044 -0.481145 0.500575 0.477483 -0.455402 -0.333556 -0.475699 -0.212232 -0.514795 -0.481167 -0.470517 -0.464771 -0.247026 0.264270 -0.761852 0.235570 0.255335 0.217356 0.226229 0.230138 0.220831 0.263897 0.222388 0.236175 0.238348 0.242634 0.241480 0.226782 0.260622 0.249220 0.252099 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 O O C C C C C C C C C C C C C C C C C C C C C C -0.289248 -0.203709 0.020597 0.259499 0.280137 0.178086 0.352215 -0.019163 -0.079734 -0.171044 -0.037560 0.500575 0.477483 -0.225264 -0.112726 -0.211803 0.010156 -0.278620 -0.242819 -0.227883 -0.223291 -0.020244 0.264270 0.000089 0.00000 -3.05455259e-01 -1.07545282e-01 -5.97939725e-01 4.31730580e+02 -4.14399634e+01 2.93812169e+02 1.01017500e+01 1.23442951e+01 1.17138072e+02 -61.4420 -13.4968 -6.1734 -1.9048 -0.0007 -0.0004 0.0002 43.2242 50.0512 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -61.4386 43.2170 50.0367 68.4997 72.3843 88.2626 123.8159 159.3074 196.2559 199.7421 210.9695 242.4070 285.8826 294.8837 316.0135 327.6855 355.4085 387.5962 399.4009 449.7889 470.1592 477.9244 497.3441 507.6241 516.7849 529.3895 538.1906 555.0629 561.0930 590.8064 601.0099 633.8846 646.7594 671.2256 694.4239 702.1269 742.1521 764.5108 768.7030 783.7981 790.3549 807.2499 833.8745 841.9086 867.1440 883.0465 888.5683 902.1092 914.8648 945.3299 959.6183 975.3326 984.2074 990.5441 993.4630 1001.1949 1028.1704 1035.9110 1043.1567 1057.3921 1086.2119 1121.0101 1135.5550 1154.2004 1164.9166 1167.6254 1176.5363 1192.7588 1204.0352 1232.1105 1244.7685 1257.9266 1299.6399 1317.1470 1329.1211 1337.1517 1356.1474 1381.7415 1383.2066 1402.6542 1413.1018 1415.5455 1426.6220 1438.7039 1452.4453 1455.3601 1458.2074 1458.5216 1469.0834 1484.5736 1495.5818 1543.7629 1585.8301 1598.9780 1605.2672 1629.8041 1638.8832 1669.6170 2948.4652 2972.1791 3008.1245 3035.6979 3046.4900 3097.0961 3121.7669 3122.7597 3127.2217 3128.7931 3132.7015 3139.6180 3152.7700 3156.9720 3167.1044 3167.9071 1.0519 7.0053 4.8967 4.0671 4.0225 3.4481 3.6768 4.1816 4.3131 3.9862 3.3660 3.8072 4.5850 6.8425 3.9026 4.8838 4.0465 3.7535 3.7918 4.6505 4.0947 4.3907 6.2113 4.4057 4.4821 3.5885 4.6604 3.8414 3.6091 4.0857 5.7295 3.6045 3.7799 4.1876 4.6162 2.7155 2.7026 2.5106 1.2915 5.5854 2.2568 4.8231 1.5486 5.3160 3.0631 4.0235 3.1801 3.3346 1.4691 3.8027 1.2918 1.3412 1.3810 1.4093 1.9637 3.5311 2.1466 3.6695 1.6354 3.3697 2.0491 2.5154 1.7675 3.0285 1.1966 1.1697 1.3169 1.2887 1.7795 1.7325 1.2495 1.8332 2.0339 1.8054 2.2091 2.9964 2.1506 2.2637 1.4744 2.0592 3.8836 2.9836 4.5258 3.4656 1.0813 1.1413 1.0658 1.0937 4.1875 6.9430 3.5031 6.4351 6.9759 7.5441 6.6021 7.0886 7.0448 11.2820 1.0685 1.0638 1.0368 1.0910 1.0967 1.0966 1.0860 1.0861 1.0887 1.0888 1.0913 1.1016 1.0982 1.0991 1.0947 1.0939 0.0023 0.0077 0.0072 0.0112 0.0124 0.0158 0.0332 0.0625 0.0979 0.0937 0.0883 0.1318 0.2208 0.3506 0.2296 0.3090 0.3011 0.3322 0.3564 0.5543 0.5333 0.5909 0.9052 0.6689 0.7053 0.5925 0.7953 0.6973 0.6694 0.8402 1.2193 0.8533 0.9316 1.1116 1.3116 0.7887 0.8771 0.8645 0.4496 2.0217 0.8306 1.8518 0.6344 2.2201 1.3570 1.8485 1.4794 1.5989 0.7245 2.0022 0.7009 0.7517 0.7882 0.8147 1.1419 2.0854 1.3370 2.3201 1.0485 2.2198 1.4244 1.8624 1.3429 2.3771 0.9568 0.9396 1.0740 1.0802 1.5200 1.5496 1.1407 1.7091 2.0241 1.8454 2.2993 3.1565 2.3304 2.5463 1.6620 2.3870 4.5691 3.5224 5.4270 4.2265 1.3440 1.4243 1.3353 1.3707 5.3248 9.0158 4.6166 9.0359 10.3363 11.3644 10.0237 11.0939 11.1484 18.5298 5.4727 5.5367 5.5279 5.9235 5.9972 6.1971 6.2354 6.2399 6.2731 6.2797 6.3102 6.3975 6.4316 6.4538 6.4693 6.4681 0.8725 0.5466 0.2501 3.7217 1.3641 0.4306 0.9895 0.4493 0.8055 0.5324 7.3163 2.5569 2.2112 1.8049 2.7648 0.4015 1.3186 0.5796 1.3000 1.3393 2.6836 2.3335 1.0449 1.4470 1.6032 0.9004 11.2630 1.3799 4.0255 0.9827 5.6635 10.4570 26.5482 2.4349 3.4650 1.8668 13.0921 16.7041 16.3387 10.1655 37.5395 34.5012 0.2898 22.3679 64.2385 12.9929 26.2704 12.5928 0.0695 28.4206 1.1483 0.7007 0.5164 7.7598 52.2696 20.4736 10.7997 50.6530 8.3049 37.4483 37.1873 33.5740 5.4121 484.1843 2.6211 4.7158 14.5604 27.2940 7.8576 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