Gaussian 09 GINC-KIMIK2027 CBGUSER 000166943 EM64L-G09RevD.01 9-Sep-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 326.19569999999976 0 1 AuxInfo=1/0/N:23,20,24,21,25,22,8,9,10,11,12,13,17,18,19,14,15,16,7,4,5,6,1,2,3/E:(1,3,5)(2,4,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(20,21,22)(23,24,25)/CRV:1.3,3.3,5.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:52OOOO1O1O1NCCCCCCC3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s2s9;s3s10;s1s4;s2s5;s3s6;s14;s15;s16;s17;s18;s19;s17;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13438.inp" -scrdir="/scratch/" chk=000166943.chk nprocshared=4 mem=7GB #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 000166943 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 11 14 12 15 13 16 14 15 16 8 9 10 11 26 27 12 28 29 13 30 31 32 33 34 35 36 37 17 18 19 20 23 21 24 22 25 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.4316 1.3609 1.4215 1.3653 1.4217 1.3652 1.223 1.2228 1.223 1.4552 1.4649 1.465 1.5204 1.0973 1.0985 1.5204 1.0967 1.0985 1.5203 1.0966 1.0985 1.0964 1.0951 1.0963 1.0955 1.0964 1.0951 1.4894 1.4896 1.4895 1.498 1.3411 1.498 1.3411 1.498 1.3412 1.095 1.095 1.0953 1.095 1.095 1.0953 1.0949 1.095 1.0954 1.0856 1.0848 1.0857 1.0848 1.0856 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 11 12 13 8 8 9 7 7 7 11 11 26 7 7 7 12 12 28 7 7 7 13 13 30 1 1 1 8 8 32 2 2 2 9 9 34 3 3 3 10 10 36 1 1 4 2 2 5 3 3 6 14 14 20 15 15 21 16 16 22 17 17 17 38 38 39 18 18 18 41 41 42 19 19 19 44 44 45 17 17 47 18 18 49 19 19 51 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 14 15 16 9 10 10 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 4 17 17 5 18 18 6 19 19 20 23 23 21 24 24 22 25 25 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 48 49 50 50 51 52 52 115.6979 116.0675 116.0722 110.7212 110.7147 110.1748 110.676 111.8646 111.6688 106.6976 110.9816 104.7043 110.6753 112.2284 111.4374 106.6743 111.0689 104.5151 110.6695 112.0164 111.4182 106.7574 111.0483 104.7 108.746 106.7389 110.5869 110.0256 114.029 106.4571 108.7474 106.9972 110.9587 109.9727 113.5318 106.42 108.7412 106.9378 110.7588 109.883 113.9709 106.305 125.875 109.571 124.5539 125.5053 109.9405 124.5542 125.5033 109.9472 124.5495 120.3213 117.3165 122.3622 120.3231 117.3086 122.3683 120.314 117.3139 122.3721 110.5683 110.562 111.9231 108.7352 107.4525 107.4637 110.5502 110.5445 111.9416 108.7265 107.4671 107.4757 110.5609 110.546 111.9292 108.7201 107.4774 107.4719 120.8249 122.6815 116.4936 120.8226 122.6807 116.4967 120.8207 122.6809 116.4985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 15 15 15 12 12 16 16 16 13 13 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 7 7 7 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 1 1 4 4 2 2 5 5 3 3 6 6 14 14 14 23 23 23 14 14 20 20 15 15 15 24 24 24 15 15 21 21 16 16 16 25 25 25 16 16 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 11 11 11 14 14 12 12 12 15 15 13 13 13 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 23 23 23 23 21 21 21 21 21 21 24 24 24 24 22 22 22 22 22 22 25 25 25 25 8 32 33 4 17 9 34 35 5 18 10 36 37 6 19 11 26 27 11 26 27 12 28 29 12 28 29 13 30 31 13 30 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 3 36 37 3 36 37 3 36 37 20 23 20 23 21 24 21 24 22 25 22 25 38 39 40 38 39 40 47 48 47 48 41 42 43 41 42 43 49 50 49 50 44 45 46 44 45 46 51 52 51 52 89.9994 -151.3352 -35.9323 -0.0019 -179.9461 90.0006 -151.253 -35.5557 0.0016 -179.9465 89.9985 -151.3974 -35.9748 0.0031 -179.9445 -158.2295 -39.391 77.5927 79.2719 -161.8896 -44.9059 81.7698 -159.1832 -42.3533 -155.4176 -36.3706 80.4594 -158.2268 -39.2181 77.695 78.9567 -162.0346 -45.1215 179.2625 62.6847 -56.8292 57.3394 -59.2384 -178.7523 -56.1675 -172.7453 67.7408 179.2599 62.4001 -56.6982 56.9076 -59.9522 -179.0505 -56.4065 -173.2662 67.6354 179.2602 62.526 -56.6523 57.1177 -59.6165 -178.7947 -56.45 -173.1842 67.6375 -0.0475 179.9468 -179.9926 0.0017 -0.0456 179.9492 -179.9943 0.0005 -0.0539 179.9495 179.9979 0.0013 -60.2705 60.2049 179.9722 119.7356 -119.7891 -0.0218 -179.9995 0.0013 -0.0054 179.9954 -60.2573 60.1839 179.9668 119.7481 -119.8107 -0.0278 -179.9984 -0.0049 -0.0037 179.9899 -60.2467 60.1944 179.9653 119.7498 -119.8091 -0.0382 179.9978 -0.0013 0.0012 -179.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 312 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 16193 LenP2D= 47828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.53D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00486 0.00497 0.00692 0.00789 0.00792 0.00793 0.00836 0.00898 0.00905 0.00905 0.00919 0.01230 0.01306 0.01358 0.01406 0.01423 0.01424 0.01429 0.01715 0.02147 0.02179 0.02224 0.02851 0.02853 0.02867 0.02867 0.02868 0.02901 0.04497 0.04556 0.04592 0.05141 0.05182 0.05186 0.05354 0.05632 0.05636 0.05654 0.05658 0.05679 0.05998 0.06058 0.07203 0.07220 0.07220 0.07231 0.07310 0.07312 0.08974 0.08993 0.09122 0.11606 0.11618 0.11680 0.12187 0.12573 0.12589 0.13634 0.13797 0.13834 0.15422 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16007 0.16014 0.16131 0.19597 0.19607 0.21171 0.21775 0.21898 0.21965 0.22106 0.22135 0.23893 0.24797 0.24965 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25002 0.25005 0.25019 0.25095 0.25654 0.26419 0.29590 0.30333 0.30336 0.32586 0.32590 0.32672 0.33385 0.33500 0.33677 0.33701 0.33850 0.33883 0.33996 0.34060 0.34083 0.34089 0.34129 0.34151 0.34194 0.34202 0.34210 0.34219 0.34239 0.34239 0.34242 0.34243 0.34248 0.34253 0.34271 0.34971 0.35321 0.35325 0.35363 0.35419 0.35423 0.35928 0.36262 0.36888 0.37978 0.40395 0.41227 0.42266 0.49947 0.52030 0.52538 0.56944 0.56955 0.58768 0.84303 0.94082 0.94130 RFO step: Lambda=-2.64677332D-07. 1 2 3 0.00156422 0.00000161 0.00000000 0.00000061 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.81448 2.65112 2.81501 2.65087 2.81503 2.65076 2.37698 2.37701 2.37701 2.79683 2.79729 2.79764 2.91332 2.08736 2.10290 2.91345 2.08720 2.10279 2.91306 2.08724 2.10237 2.07990 2.08678 2.07988 2.08654 2.07989 2.08691 2.83591 2.83608 2.83622 2.86178 2.57381 2.86179 2.57384 2.86181 2.57376 2.08754 2.08762 2.08462 2.08740 2.08772 2.08467 2.08736 2.08771 2.08469 2.06986 2.07018 2.06984 2.07015 2.06985 2.07018 2.02161 2.02219 2.02247 2.00405 2.00536 2.00515 1.91618 1.90543 1.95426 1.91035 1.90492 1.87191 1.91677 1.90587 1.95377 1.91136 1.90334 1.87195 1.91559 1.90642 1.95364 1.91123 1.90398 1.87225 1.92862 1.83087 1.89920 1.94320 1.93223 1.92687 1.92768 1.83031 1.89994 1.94441 1.93160 1.92706 1.92900 1.82980 1.89984 1.94379 1.93177 1.92679 2.13928 1.93770 2.20617 2.13961 1.93730 2.20623 2.13982 1.93719 2.20614 2.07546 2.04362 2.16411 2.07522 2.04384 2.16413 2.07512 2.04403 2.16404 1.93800 1.93818 1.93225 1.85638 1.89877 1.89808 1.93795 1.93778 1.93222 1.85646 1.89922 1.89804 1.93794 1.93781 1.93223 1.85641 1.89910 1.89818 2.11831 2.10374 2.06114 2.11813 2.10383 2.06123 2.11805 2.10394 2.06120 1.49200 -2.69508 -0.63298 0.02370 -3.12642 1.49538 -2.69108 -0.62871 0.02388 -3.12705 1.48915 -2.69766 -0.63592 0.02213 -3.12817 -2.46664 -0.37240 1.69776 1.43344 -2.75551 -0.68535 1.44826 -2.73881 -0.66861 -2.45172 -0.35561 1.71459 -2.44910 -0.35353 1.71732 1.45146 -2.73616 -0.66531 -3.02239 1.23350 -0.91700 1.16956 -0.85774 -3.00824 -0.87426 -2.90156 1.23113 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-0.00100 -0.00111 -0.00116 0.00054 0.00043 0.00039 0.00087 0.00093 0.00088 0.00112 0.00118 0.00113 0.00110 0.00116 0.00112 0.00047 0.00045 0.00047 0.00084 0.00082 0.00085 0.00073 0.00071 0.00074 0.00013 0.00005 0.00007 0.00022 0.00014 0.00016 0.00013 0.00006 0.00007 -0.00054 -0.00046 -0.00015 -0.00007 -0.00068 -0.00065 0.00000 0.00003 -0.00032 -0.00036 -0.00014 -0.00018 -0.00023 -0.00037 -0.00023 -0.00032 -0.00046 -0.00032 0.00005 -0.00010 0.00013 -0.00002 -0.00001 -0.00015 -0.00005 -0.00005 -0.00019 -0.00009 -0.00013 0.00007 -0.00010 0.00010 0.00003 -0.00010 -0.00001 0.00007 -0.00006 0.00003 0.00006 -0.00003 0.00001 -0.00007 0.00004 0.00026 0.00001 0.00027 0.00002 0.00029 0.00015 0.00014 0.00014 0.00048 0.00044 0.00040 0.00008 -0.00011 -0.00010 0.00010 -0.00011 -0.00009 0.00008 -0.00009 -0.00010 -0.00005 -0.00016 -0.00005 -0.00013 -0.00005 -0.00013 -0.00023 -0.00021 -0.00023 -0.00006 0.00000 -0.00006 0.00000 -0.00007 0.00001 -0.00003 -0.00004 -0.00008 -0.00003 -0.00004 -0.00008 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0.00105 0.00075 0.00084 -0.00069 -0.00098 -0.00090 -0.00082 -0.00091 -0.00080 0.00096 0.00087 0.00098 0.00045 0.00063 0.00034 0.00068 0.00086 0.00057 0.00041 0.00059 0.00030 0.00012 0.00023 0.00000 0.00045 0.00056 0.00033 0.00012 0.00024 0.00001 -0.00001 0.00006 -0.00016 0.00011 0.00017 -0.00005 -0.00018 -0.00011 -0.00034 -0.00033 -0.00025 -0.00027 -0.00019 -0.00074 -0.00068 0.00007 0.00013 -0.00005 -0.00008 -0.00038 -0.00041 -0.00011 -0.00031 -0.00015 -0.00020 -0.00039 -0.00023 0.00004 -0.00011 0.00012 -0.00003 0.00009 -0.00012 0.00002 0.00003 -0.00018 -0.00004 -0.00014 0.00005 -0.00008 0.00011 0.00008 -0.00012 0.00000 0.00011 -0.00009 0.00004 0.00005 -0.00004 0.00002 -0.00007 2.81452 2.65138 2.81502 2.65114 2.81504 2.65105 2.37713 2.37715 2.37715 2.79731 2.79773 2.79804 2.91339 2.08726 2.10279 2.91355 2.08709 2.10270 2.91315 2.08716 2.10227 2.07984 2.08662 2.07983 2.08641 2.07984 2.08678 2.83568 2.83587 2.83599 2.86172 2.57382 2.86173 2.57384 2.86175 2.57377 2.08751 2.08758 2.08454 2.08738 2.08769 2.08459 2.08734 2.08768 2.08460 2.06979 2.07014 2.06976 2.07012 2.06978 2.07015 2.02153 2.02205 2.02240 2.00355 2.00496 2.00471 1.91610 1.90530 1.95419 1.91031 1.90507 1.87208 1.91658 1.90573 1.95372 1.91128 1.90364 1.87212 1.91532 1.90643 1.95354 1.91128 1.90416 1.87238 1.92839 1.83084 1.89922 1.94319 1.93226 1.92708 1.92763 1.83025 1.89989 1.94439 1.93158 1.92726 1.92893 1.82981 1.89979 1.94372 1.93170 1.92704 2.13912 1.93777 2.20626 2.13940 1.93740 2.20635 2.13966 1.93726 2.20623 2.07543 2.04355 2.16421 2.07519 2.04379 2.16421 2.07511 2.04396 2.16412 1.93786 1.93811 1.93231 1.85634 1.89884 1.89820 1.93784 1.93770 1.93229 1.85638 1.89930 1.89816 1.93784 1.93773 1.93229 1.85634 1.89918 1.89829 2.11831 2.10349 2.06138 2.11813 2.10358 2.06147 2.11807 2.10369 2.06143 1.49324 -2.69399 -0.63166 0.02360 -3.12646 1.49597 -2.69057 -0.62802 0.02363 -3.12653 1.49013 -2.69679 -0.63478 0.02221 -3.12840 -2.46756 -0.37350 1.69675 1.43427 -2.75485 -0.68460 1.44931 -2.73806 -0.66777 -2.45241 -0.35660 1.71369 -2.44992 -0.35444 1.71652 1.45242 -2.73529 -0.66433 -3.02194 1.23413 -0.91666 1.17024 -0.85688 -3.00767 -0.87385 -2.90097 1.23142 -3.01652 1.24002 -0.91136 1.17423 -0.85241 -3.00379 -0.86963 -2.89628 1.23553 -3.02526 1.23142 -0.91928 1.16540 -0.86110 -3.01180 -0.87908 -2.90558 1.22690 0.02260 -3.12040 -3.12786 0.01232 0.03142 -3.11116 -3.11914 0.02146 0.02597 -3.11715 -3.12507 0.01500 -1.03722 1.02433 3.13483 2.10588 -2.11575 -0.00525 3.14136 -0.00001 -0.00172 3.14010 -1.03255 1.02879 3.13895 2.11011 -2.11174 -0.00158 3.14058 -0.00067 -0.00206 3.13988 -1.02880 1.03250 -3.14034 2.11443 -2.10745 0.00289 3.14131 -0.00034 -0.00189 3.13965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000023 0.006020 0.001564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.032291e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 11 14 12 15 13 16 14 15 16 8 9 10 11 26 27 12 28 29 13 30 31 32 33 34 35 36 37 17 18 19 20 23 21 24 22 25 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.4894 1.4029 1.4896 1.4028 1.4896 1.4027 1.2578 1.2579 1.2579 1.48 1.4803 1.4804 1.5417 1.1046 1.1128 1.5417 1.1045 1.1127 1.5415 1.1045 1.1125 1.1006 1.1043 1.1006 1.1041 1.1006 1.1043 1.5007 1.5008 1.5009 1.5144 1.362 1.5144 1.362 1.5144 1.362 1.1047 1.1047 1.1031 1.1046 1.1048 1.1032 1.1046 1.1048 1.1032 1.0953 1.0955 1.0953 1.0955 1.0953 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 11 12 13 8 8 9 7 7 7 11 11 26 7 7 7 12 12 28 7 7 7 13 13 30 1 1 1 8 8 32 2 2 2 9 9 34 3 3 3 10 10 36 1 1 4 2 2 5 3 3 6 14 14 20 15 15 21 16 16 22 17 17 17 38 38 39 18 18 18 41 41 42 19 19 19 44 44 45 17 17 47 18 18 49 19 19 51 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 14 15 16 9 10 10 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 4 17 17 5 18 18 6 19 19 20 23 23 21 24 24 22 25 25 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 48 49 50 50 51 52 52 115.8296 115.8629 115.8791 114.8238 114.8985 114.8867 109.7889 109.1729 111.9708 109.4552 109.1437 107.2526 109.8231 109.1982 111.9428 109.5127 109.0536 107.255 109.755 109.2298 111.9353 109.5054 109.0898 107.2722 110.5018 104.9013 108.8164 111.3373 110.7085 110.4016 110.4478 104.8689 108.8586 111.4065 110.6726 110.4125 110.5238 104.8398 108.8527 111.3708 110.6823 110.3969 122.5717 111.0221 126.4041 122.5905 110.9993 126.4078 122.6024 110.9928 126.4026 118.915 117.0905 123.9945 118.9015 117.1031 123.9953 118.8955 117.1142 123.9902 111.0393 111.0496 110.7096 106.363 108.7914 108.7517 111.0365 111.0267 110.708 106.3671 108.8175 108.7499 111.0357 111.0282 110.7088 106.3646 108.8106 108.7576 121.3699 120.5356 118.0945 121.3598 120.5406 118.0996 121.3552 120.5467 118.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 15 15 15 12 12 16 16 16 13 13 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 7 7 7 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 1 1 4 4 2 2 5 5 3 3 6 6 14 14 14 23 23 23 14 14 20 20 15 15 15 24 24 24 15 15 21 21 16 16 16 25 25 25 16 16 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 11 14 14 12 12 12 15 15 13 13 13 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 23 23 23 23 21 21 21 21 21 21 24 24 24 24 22 22 22 22 22 22 25 25 25 8 32 33 4 17 9 34 35 5 18 10 36 37 6 19 11 26 27 11 26 27 12 28 29 12 28 29 13 30 31 13 30 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 3 36 37 3 36 37 3 36 37 20 23 20 23 21 24 21 24 22 25 22 25 38 39 40 38 39 40 47 48 47 48 41 42 43 41 42 43 49 50 49 50 44 45 46 44 45 46 51 52 51 85.4853 -154.4166 -36.2674 1.3578 -179.1307 85.6791 -154.1877 -36.0224 1.3684 -179.167 85.3221 -154.5645 -36.4356 1.2678 -179.2311 -141.328 -21.3369 97.2747 82.1298 -157.8791 -39.2675 82.9793 -156.9225 -38.3088 -140.4733 -20.3751 98.2386 -140.3229 -20.2558 98.3952 83.1626 -156.7704 -38.1194 -173.1701 70.6742 -52.5403 67.0108 -49.1449 -172.3595 -50.0913 -166.2471 70.5384 -172.8405 71.035 -52.217 67.2527 -48.8719 -172.1238 -49.8334 -165.958 70.7901 -173.3344 70.5517 -52.6618 66.7665 -49.3474 -172.5609 -50.357 -166.4709 70.3156 1.3136 -178.7715 -179.1979 0.717 1.8429 -178.2173 -178.7176 1.2222 1.4906 -178.5949 -179.0315 0.8829 -59.422 58.7074 179.6211 120.6693 -121.2013 -0.2876 179.9843 0.0056 -0.1054 179.9158 -59.1659 58.952 179.847 120.8987 -120.9834 -0.0884 179.9504 -0.0412 -0.1131 179.8952 -58.9501 59.1652 -179.9285 121.1417 -120.743 0.1633 179.9808 -0.017 -0.1095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.19569999999976 AuxInfo=1/0/N:23,20,24,21,25,22,8,9,10,11,12,13,17,18,19,14,15,16,7,4,5,6,1,2,3/E:(1,3,5)(2,4,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(20,21,22)(23,24,25)/CRV:1.3,3.3,5.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:52OOOO1O1O1NCCCCCCC3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s2s9;s3s10;s1s4;s2s5;s3s6;s14;s15;s16;s17;s18;s19;s17;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1338319 0.1324418 0.0713825 -18.75771 -14.00695 -10.02651 -10.02628 -10.02556 -9.95187 -9.95174 -9.95128 -9.92531 -9.92523 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0.18297 0.18337 0.19161 0.19234 0.19580 0.20136 0.20196 0.20311 0.21461 0.21588 0.21749 0.22438 0.23007 0.23078 0.23934 0.24009 0.24378 0.24637 0.25027 0.25040 0.26544 0.26550 0.26606 0.27312 0.27355 0.27551 0.28829 0.29588 0.29630 0.30464 0.30483 0.30524 0.31618 0.31660 0.31877 0.33353 0.34595 0.34721 0.34926 0.36356 0.36363 0.36781 0.36832 0.36945 0.38256 0.38289 0.38359 0.40370 0.40568 0.40634 0.41333 0.42990 0.43094 0.43959 0.44292 0.44404 0.45893 0.46574 0.46652 0.46706 0.47525 0.47606 0.50226 0.50260 0.50395 0.52128 0.52222 0.53643 0.56027 0.56076 0.56600 0.59279 0.59297 0.59342 0.60851 0.61157 0.61202 0.63194 0.67771 0.67949 0.70557 0.74054 0.74508 0.74604 0.77566 0.77620 0.77710 0.80548 0.80691 0.80991 0.83169 0.83581 0.83666 0.85864 0.85978 0.86970 0.88959 0.89007 0.89400 0.91160 0.91245 0.92308 0.93736 0.93753 0.93808 0.95264 0.95466 0.95757 0.98909 0.99091 0.99159 1.01179 1.01419 1.05528 1.08376 1.08439 1.08503 1.09340 1.09528 1.10261 1.10297 1.11105 1.12014 1.12629 1.12822 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81152 -18.81133 -18.81108 -18.75862 -18.75839 -18.75771 -14.00695 -10.02651 -10.02628 -10.02556 -9.95187 -9.95174 -9.95128 -9.92531 -9.92523 -9.92503 -9.92445 -9.92428 -9.92344 -9.90208 -9.90191 -9.90127 -9.89048 -9.89032 -9.88991 -1.03663 -1.03639 -1.03594 -0.95407 -0.95387 -0.95290 -0.87140 -0.75107 -0.75079 -0.74822 -0.71252 -0.71188 -0.67924 -0.63075 -0.63039 -0.62869 -0.62230 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0.23756 -0.19365 -0.16197 -0.05445 -0.03593 0.02494 0.02071 -0.02100 -0.01070 0.05467 0.04607 -0.05306 0.01610 0.02016 -0.00506 -0.00197 0.00167 0.00239 -0.00035 0.00022 0.00035 0.00044 -0.00873 0.00648 0.00168 0.00002 -0.00058 -0.00325 0.00185 0.00035 0.00095 -0.00106 0.00078 -0.00083 0.00147 0.00173 -0.00009 0.00002 -0.00072 -0.00001 -0.00032 -0.00001 0.00000 0.00006 0.00348 0.00002 0.00003 -0.00008 -0.00057 0.00010 0.00007 0.00009 0.00004 -0.00106 0.00006 0.00003 0.00126 0.00004 0.00003 -0.00130 0.00002 0.00002 0.01314 -0.00197 -0.00072 -0.00017 0.00018 -0.00008 -0.00141 0.00014 -0.00035 0.00056 -0.00308 0.00595 0.00783 -0.01035 -0.00390 -0.00103 -0.01474 -0.00139 0.02374 -0.03612 0.00470 -0.01408 -0.02035 -0.00953 0.01662 0.00386 0.03097 0.02146 -0.03261 -0.00035 -0.01845 0.00228 -0.00132 0.00624 0.01120 -0.01277 0.02016 0.02453 -0.01177 0.01327 0.00011 0.00249 0.00810 0.00693 -0.00025 -0.01032 0.02802 -0.01120 -0.01998 -0.00216 0.00894 -0.09764 -0.04174 -0.00913 -0.07434 -0.09216 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0.01205 0.11591 -2.31717 -1.25409 0.46767 0.59783 -0.32279 -0.44156 -0.32146 0.48604 0.65349 0.39630 0.51507 0.32570 -0.28187 -0.05799 0.48495 -0.47768 0.16840 -0.28839 0.13203 0.19388 0.30121 -0.25776 -0.15034 -0.27676 -0.09982 -0.38323 0.09162 -0.25222 0.01491 0.10943 -0.22600 -0.61868 0.37573 0.15170 0.18448 -0.06693 -0.10145 -0.70822 0.00468 -0.70458 -0.25027 0.25054 -0.03967 0.02360 0.00995 -0.08082 -0.07428 -0.00002 -0.21259 -0.04235 0.15855 -0.28285 -0.41607 -0.13435 -0.00275 0.46086 0.23226 1.00731 -1.22674 0.74575 1.85954 -2.52738 1.07667 -0.37710 -0.24403 -0.28139 0.52519 -1.08200 0.76411 0.68318 -0.03645 0.34823 0.07500 0.03488 -0.05348 -0.08238 -0.30320 -0.26506 0.29260 -0.05327 -0.06431 0.01706 0.01334 -0.02366 -0.02144 -0.06096 0.05341 0.01747 -0.01174 0.08244 -0.06165 -0.01574 -0.01059 0.00931 0.06834 -0.03726 -0.00760 -0.00520 0.04213 -0.02532 0.03009 -0.00925 -0.01002 0.00053 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.0761 0.0809 1.5092 1.5133 -139.2326 -139.2616 -146.7244 -0.1065 0.1404 0.2936 2.5069 2.4780 -4.9849 -0.1065 0.1404 0.2936 6.1767 118.6185 9.2927 -8.7662 -115.8083 -25.6754 -0.2246 -0.2807 -26.2687 -0.4543 -8626.8434 -8521.3685 -835.7794 2.4240 -94.4586 -2.9738 -118.6000 -1.5040 -2.7916 -2861.0645 -1648.5386 -1632.7482 124.5137 98.6124 0.4108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.19569999999976 AuxInfo=1/0/N:23,20,24,21,25,22,8,9,10,11,12,13,17,18,19,14,15,16,7,4,5,6,1,2,3/E:(1,3,5)(2,4,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(20,21,22)(23,24,25)/CRV:1.3,3.3,5.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:52OOOO1O1O1NCCCCCCC3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s2s9;s3s10;s1s4;s2s5;s3s6;s14;s15;s16;s17;s18;s19;s17;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1290319 0.1282476 0.0671659 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= 281 281 281 281 281 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 16016 LenP2D= 47068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.66D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 281 281 281 281 281 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1206.02482581900 -1206.20672981498 -0.181903995973 -1206.31848242920 -0.111752614220 -1205.61087884014 0.707603589053 -1206.54275300172 -0.931874161570 -1206.59681446691 -0.054061465195 -1206.59996794892 -0.003153482011 -1206.60010409360 -0.000136144680 -1206.60011748511 -0.000013391507 -1206.60023435655 -0.000116871445 -1206.60023724330 -0.000002886746 -1206.60023518961 0.000002053691 -1206.60023898665 -0.000003797042 -1206.60023903762 -0.000000050974 -1206.60023903788 -0.000000000257 -1206.60023903800 -0.000000000117 -1206.60023903809 -0.000000000087 -1206.60023904 17 1.202701691786e+03 -7.144106820038e+03 2.572652015792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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. -2.99261259e-02 3.18162518e-02 5.93757302e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002416959 -0.015693278 0.012846780 -0.021542104 0.001380765 0.008501346 0.011532874 0.018090994 0.009106961 -0.012051070 0.047271963 -0.012745845 0.046718250 -0.014561765 -0.011707325 -0.034482671 -0.033733424 -0.013392199 -0.004786919 0.004226008 0.002200482 0.007889961 -0.008186593 0.001622426 -0.006708096 -0.001767139 0.002428025 0.002229837 0.005883260 0.002667355 -0.016143167 0.007842230 0.018093682 0.020513945 0.011983751 0.018791860 0.000617106 -0.022967988 0.019299722 0.028095675 -0.037598210 -0.005952340 -0.045229563 -0.002834313 -0.004843149 0.019204637 0.040913728 -0.003732784 -0.001273306 -0.004456227 0.003524570 -0.003055030 0.004253666 0.004045483 0.004973455 0.000576074 0.004266883 0.000132081 -0.003596520 0.001629228 -0.003057512 0.001877069 0.001570375 0.003014972 0.001854390 0.001611918 0.013602128 0.004029661 -0.012947845 -0.003184930 -0.014045279 -0.012730626 -0.010206039 0.009643772 -0.013030193 -0.005206895 -0.003857466 0.002415248 0.004982189 0.004543840 -0.010257466 -0.000468383 0.006970554 0.002572930 0.001780064 -0.006853734 -0.009600371 0.006123189 -0.002662177 0.002597742 -0.006338512 0.001955183 -0.010051550 -0.001484546 -0.004231580 0.002893369 0.001084643 0.006553763 -0.005018814 -0.002856048 0.003506088 0.002907767 0.005026016 -0.004660907 -0.004476481 0.004337548 0.000826528 0.003154023 -0.006239777 -0.002555800 -0.005123846 -0.002709722 -0.001394477 0.006727613 -0.005967013 -0.003490803 0.002706710 0.004811016 -0.000815024 -0.003594088 0.000051727 0.003186487 0.006683503 0.000017524 0.006960937 0.002543300 -0.003121392 -0.003795344 -0.003553859 0.002460588 -0.001659108 0.006822991 0.006023868 -0.003375757 0.002733374 -0.001665114 0.004542740 -0.003535624 0.005357372 -0.004321309 -0.002179171 -0.002605267 0.007028104 -0.001451982 -0.006391142 -0.002349301 -0.002177361 0.007406952 -0.001430456 -0.001282292 0.001116317 0.006766467 -0.002049998 -0.004746676 -0.005774042 -0.001530458 0.047271963 0.011637068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1206.62921699216 -1206.62925190588 -0.000034913724 -1206.62925140911 0.000000496770 -1206.62925205827 -0.000000649156 -1206.62925211113 -0.000000052867 -1206.62925211827 -0.000000007136 -1206.62925211850 -0.000000000230 -1206.62925211856 -0.000000000060 -1206.62925211854 0.000000000019 -1206.62925212 9 1.200874515752e+03 -7.068794912869e+03 2.536468897685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V -18.807056 -18.807012 -18.806980 -18.758859 -18.758852 -18.758794 -14.005196 -10.028220 -10.028213 -10.028164 -9.953815 -9.953785 -9.953764 -9.933917 -9.933902 -9.933851 -9.929899 -9.929798 -9.929781 -9.910564 -9.910548 -9.910506 -9.895834 -9.895825 -9.895774 -1.006293 -1.006216 -1.006161 -0.928386 -0.928225 -0.928185 -0.851530 -0.744381 -0.744338 -0.742727 -0.702915 -0.702837 -0.663914 -0.629754 -0.629722 -0.628574 -0.610980 -0.610887 -0.565750 -0.546601 -0.546507 -0.526182 -0.489655 -0.489462 -0.487138 -0.450420 -0.450308 -0.445233 -0.438167 -0.438018 -0.424509 -0.414525 -0.414424 -0.411209 -0.403277 -0.403158 -0.397677 -0.390390 -0.390369 -0.384425 -0.376878 -0.376849 -0.373681 -0.364158 -0.364107 -0.353686 -0.347015 -0.346971 -0.342958 -0.340822 -0.340787 -0.334472 -0.334254 -0.334213 -0.319445 -0.319164 -0.319119 -0.301354 -0.294545 -0.294427 -0.263903 -0.256744 -0.256678 -0.239569 -0.239470 -0.239433 -0.230277 -0.229815 -0.229751 -0.176486 -0.087635 -0.087309 -0.087264 0.023357 0.024222 0.024261 0.026936 0.056520 0.056608 0.081687 0.084200 0.084471 0.088901 0.107869 0.109471 0.109548 0.115927 0.116230 0.116259 0.119896 0.120389 0.126800 0.131761 0.131812 0.135848 0.137241 0.137261 0.142162 0.153477 0.153665 0.163408 0.164028 0.164286 0.176626 0.176766 0.176808 0.182113 0.182235 0.183768 0.197071 0.197479 0.198346 0.205677 0.211392 0.212755 0.212877 0.220602 0.220919 0.232075 0.232308 0.234314 0.241312 0.248714 0.248775 0.254624 0.256709 0.256793 0.267631 0.273914 0.274085 0.279378 0.288545 0.288616 0.295634 0.297773 0.297858 0.300492 0.314483 0.314604 0.320930 0.335124 0.335277 0.348125 0.352048 0.352200 0.360910 0.366595 0.366691 0.375809 0.384106 0.384208 0.388009 0.394326 0.400404 0.400519 0.423076 0.423288 0.429003 0.434759 0.435000 0.445334 0.449895 0.450301 0.454091 0.461674 0.462098 0.476954 0.483368 0.483581 0.505504 0.506024 0.518030 0.549759 0.554246 0.554322 0.580259 0.580592 0.583073 0.592620 0.592727 0.592806 0.605464 0.668660 0.670197 0.700866 0.733656 0.733717 0.742367 0.762333 0.769332 0.769636 0.792650 0.800596 0.800768 0.814781 0.815227 0.818054 0.853184 0.854021 0.869723 0.879585 0.879732 0.903136 0.919223 0.919444 0.920541 0.927552 0.928215 0.928321 0.951938 0.954140 0.954873 0.984031 0.984891 0.987545 1.015879 1.016419 1.068453 1.069013 1.069349 1.074819 1.081326 1.081875 1.095001 1.111388 1.111931 1.124726 1.126930 1.128181 1.154025 1.163588 1.164185 1.203998 1.204285 1.204449 1.216997 1.219065 1.219335 1.253449 1.253586 1.257437 1.281266 1.352188 1.352644 1.353215 1.408000 1.408714 1.513936 1.690077 1.690590 1.697424 1.759686 1.759880 1.767937 22.311795 22.320544 22.320703 22.484600 22.509897 22.510252 22.542056 22.542615 22.542702 22.594332 22.623551 22.624273 22.624321 22.633396 22.633755 22.684058 22.684570 22.684621 31.526948 41.515669 41.515809 41.517686 41.554265 41.555865 41.555916 29.115604 29.115604 29.115603 29.117122 29.117125 29.117127 22.049626 15.956858 15.956861 15.956862 15.958081 15.958087 15.958085 15.956219 15.956228 15.956225 15.957620 15.957472 15.957940 15.955453 15.955457 15.955455 15.956040 15.956041 15.956039 2.475527 2.477056 2.477256 2.802928 2.810510 2.810465 1.755080 1.564499 1.564463 1.573899 1.574322 1.574745 1.719362 1.445436 1.445537 1.447476 1.682660 1.683584 1.715514 1.542034 1.542139 1.367876 1.527480 1.529564 1.694451 1.256824 1.256563 1.228451 1.344414 1.346813 1.457046 1.743366 1.746671 1.563150 1.558422 1.555738 1.627475 1.423910 1.424130 1.345671 1.504338 1.504532 1.239565 1.195489 1.197267 1.304050 1.294670 1.295086 1.331363 1.372299 1.372627 1.346721 1.374586 1.373592 1.361190 1.508208 1.502988 2.036180 1.923287 1.918114 2.252115 2.237578 2.237448 1.353422 1.365300 1.364875 2.418706 2.420109 2.420299 1.759905 1.781722 1.788594 1.788576 1.905559 1.946935 1.946853 2.091212 2.178731 2.178910 1.233462 1.262648 1.262210 1.272579 1.260542 1.264594 1.265314 1.185352 1.185819 1.185148 1.261567 1.261244 1.341169 1.620761 1.611627 1.053016 1.220804 1.218226 2.049992 1.381509 1.381531 1.477499 1.228771 1.232350 0.923424 0.936099 0.935560 1.641295 1.644278 1.334487 1.419996 1.425179 1.470419 1.373377 1.562567 1.545741 1.553448 1.265757 1.267976 1.665692 1.663509 1.839108 1.549475 1.409010 1.412245 1.499909 1.525226 1.524473 1.357122 1.405734 1.411763 1.534581 1.735526 1.736540 2.054852 1.793885 1.795455 1.644724 1.439437 1.438395 1.330860 1.724866 1.728464 1.820646 1.908035 1.908899 1.753596 1.847747 1.850741 1.701664 1.634133 1.633140 2.100951 2.001132 2.121919 2.125413 2.094186 2.092923 2.190586 1.710775 1.699825 2.525539 2.134585 2.128497 1.619031 2.072451 2.062610 2.679440 2.659377 2.659146 2.073796 2.073657 2.092895 2.486970 2.487630 2.486102 2.092357 2.086844 1.860338 2.209032 2.590643 2.448798 2.668164 2.194900 2.196810 2.676788 2.604874 2.606551 2.402807 2.555246 2.577787 2.576122 2.817933 2.688264 2.694397 2.647556 2.644071 2.607379 2.661648 2.662526 2.903443 3.109818 3.110435 2.895599 2.810336 2.809405 2.728556 3.056174 3.071998 3.079542 2.860698 2.837285 2.835497 2.762120 2.759841 2.764979 2.774615 2.776623 2.777830 2.636911 2.658635 2.709523 2.752835 2.758137 2.723928 2.712150 2.710732 2.693058 2.745114 2.749151 2.631407 2.701049 2.701513 2.694614 2.692814 2.692870 2.744602 2.739954 2.740115 2.817472 2.816941 2.821036 3.097667 2.975267 2.976572 3.063119 3.008366 3.007334 4.082822 5.027273 5.026430 5.088887 5.299547 5.299051 5.143269 57.409866 57.409414 57.409404 57.405822 57.408026 57.408051 57.392270 57.391962 57.391954 57.375775 57.397679 57.397789 57.397791 57.386452 57.386418 57.391323 57.391628 57.391636 80.071445 105.848733 105.848724 105.848626 105.840846 105.840436 105.840432 1.200874515752D+03 PT5720.700S Sat Sep 9 23:14:18 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13230 0.85933 0.94636 0.88679 1.09362 1.20866 1.15771 0.25493 0.37090 0.31836 1.13229 0.85934 0.94552 0.88484 1.15848 1.14457 1.16068 0.31534 0.30266 0.32333 1.13229 0.85934 0.94556 0.88471 1.20671 1.09913 1.15780 0.36946 0.25489 0.31744 1.13246 0.85922 0.97271 0.83733 1.21387 1.07082 1.12075 0.41371 0.22886 0.37652 1.13246 0.85922 0.97281 0.83734 1.14331 1.14327 1.11875 0.26105 0.37820 0.37868 1.13246 0.85922 0.97282 0.83741 1.06919 1.21532 1.12067 0.28985 0.35370 0.37466 1.15934 0.83088 0.82832 0.76496 0.90749 0.90699 1.21990 0.03419 0.03466 0.41128 1.17425 0.81413 0.73507 0.62343 0.83252 0.92074 0.91833 0.03090 0.16477 0.19013 1.17426 0.81413 0.73471 0.62696 0.84825 0.90467 0.91510 0.08880 0.11117 0.18561 1.17426 0.81413 0.73487 0.62584 0.94496 0.80413 0.91840 0.17195 0.02464 0.18885 1.17433 0.81408 0.74838 0.60722 0.78228 0.91075 0.92951 0.03957 0.17502 0.16416 1.17431 0.81409 0.74847 0.60280 0.77869 0.92096 0.92760 0.10943 0.10855 0.16123 1.17431 0.81409 0.74829 0.60435 0.98088 0.71486 0.93201 0.17101 0.04095 0.16509 1.17452 0.81390 0.80710 0.21202 0.83942 0.87659 0.77847 0.12292 0.08797 0.12994 1.17453 0.81389 0.80709 0.21512 0.93481 0.78039 0.77657 0.07923 0.12899 0.13215 1.17453 0.81389 0.80710 0.21533 0.79738 0.91664 0.77759 0.11452 0.09687 0.12965 1.17441 0.81400 0.76506 0.33916 0.85734 0.88042 0.85130 0.04545 -0.13027 0.06784 1.17441 0.81400 0.76505 0.33908 0.87825 0.86375 0.84703 -0.14179 0.04752 0.07629 1.17441 0.81400 0.76503 0.33917 0.86892 0.86684 0.85329 -0.02636 -0.05510 0.06331 1.17416 0.81428 0.72632 0.71276 0.94059 0.87753 0.93104 0.22055 0.14933 0.21343 1.17416 0.81428 0.72631 0.71297 0.88550 0.93155 0.93225 0.15687 0.21112 0.21511 1.17416 0.81428 0.72630 0.71295 0.90168 0.91709 0.93051 0.17827 0.19247 0.21240 1.17443 0.81413 0.75816 0.62990 0.86463 0.93333 0.82401 0.19891 0.27006 0.18579 1.17443 0.81413 0.75821 0.62999 0.96301 0.84083 0.81802 0.28900 0.17669 0.18805 1.17443 0.81413 0.75824 0.63008 0.86626 0.92939 0.82614 0.21576 0.25339 0.18440 0.51797 0.23577 0.51943 0.23637 0.51824 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13241 0.85927 0.94984 0.90714 1.03600 1.19565 1.18138 0.23759 0.38195 0.38575 1.13241 0.85927 0.94983 0.90713 1.14445 1.08575 1.18285 0.34505 0.27204 0.38831 1.13241 0.85927 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0.254560 0.229568 0.254516 0.00000 2.83268669e-03 -1.95800223e-03 2.10485951e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0072 -0.0050 0.5350 0.5351 -136.2678 -136.2818 -147.3743 0.0834 0.1133 0.1590 3.7068 3.6929 -7.3997 0.0834 0.1133 0.1590 26.8280 125.1501 4.2493 -25.9249 -126.9424 -39.1259 0.1171 -0.3308 -39.2240 -0.4110 -8836.6789 -8869.0682 -616.7746 -10.7484 -134.7408 -3.4136 -95.9487 -3.6974 -7.2834 -2953.3076 -1746.3781 -1758.4986 92.0085 134.5306 -3.2102 0 -1206.6292521 4.629E-9 4.684E-5 2.7559329,2.7455499,-5.5014829,0.0620412,0.0842663,0.1182289 C01 [X(C18H27N1O6)] 0.0028327 -0.001958 0.210486 @ -0.000060243 -0.000045158 0.000027182 0.000004492 0.000085956 0.000041578 0.000072147 -0.000047425 0.000045070 -0.000012390 0.000060185 0.000009025 0.000053295 0.000008631 -0.000011537 -0.000040856 -0.000035126 0.000004465 -0.000016917 0.000031498 0.000189750 0.000108792 -0.000110755 -0.000139359 -0.000125005 -0.000052574 -0.000151788 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0.000005929 -0.000016671 0.000040165 0.000010898 -0.000029049 0.000000388 0.000011873 -0.000012339 0.000008229 0.000017663 0.000009009 -0.000020578 0.000012032 0.000009862 0.000009764 -0.000002390 -0.000011345 0.000010359 -0.000014283 0.000008472 0.000019760 0.000013099 0.000011502 -0.000005647 -0.000007352 -0.000012380 -0.000016458 -0.000001678 0.000006203 -0.000000138 -0.000025925 0.000009507 -0.000028907 0.000000889 0.000009252 -0.000024782 -0.000013704 0.000014057 0.000014471 0.000019420 0.000020353 0.000000469 0.000025293 0.000019450 0.000011106 -0.000025455 0.000010750 0.000021886 -0.000014691 0.000013719 326.19569999999976 AuxInfo=1/0/N:23,20,24,21,25,22,8,9,10,11,12,13,17,18,19,14,15,16,7,4,5,6,1,2,3/E:(1,3,5)(2,4,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(20,21,22)(23,24,25)/CRV:1.3,3.3,5.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:52OOOO1O1O1NCCCCCCC3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s2s9;s3s10;s1s4;s2s5;s3s6;s14;s15;s16;s17;s18;s19;s17;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000166943 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H27NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.19569999999976 0 1 AuxInfo=1/0/N:23,20,24,21,25,22,8,9,10,11,12,13,17,18,19,14,15,16,7,4,5,6,1,2,3/E:(1,3,5)(2,4,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(20,21,22)(23,24,25)/CRV:1.3,3.3,5.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:52OOOO1O1O1NCCCCCCC3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s2s9;s3s10;s1s4;s2s5;s3s6;s14;s15;s16;s17;s18;s19;s17;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14207.inp" -scrdir="/scratch/" chk=000166943-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 000166943 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000252 0.000055 0.073945 0.023958 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.382784e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2124.8223488131 304 708 304 95 95 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 52 52 52 1.00e+00 60 F C18H27NO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.19569999999976 AuxInfo=1/0/N:23,20,24,21,25,22,8,9,10,11,12,13,17,18,19,14,15,16,7,4,5,6,1,2,3/E:(1,3,5)(2,4,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(20,21,22)(23,24,25)/CRV:1.3,3.3,5.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:52OOOO1O1O1NCCCCCCC3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s2s9;s3s10;s1s4;s2s5;s3s6;s14;s15;s16;s17;s18;s19;s17;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1290319 0.1282476 0.0671659 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= 20910 NPrTT= 105717 LenC2= 16016 LenP2D= 47068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.66D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 280 281 281 281 281 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1206.07265786477 -1206.23323982256 -0.160581957793 -1206.28751885243 -0.054279029871 -1205.70687759453 0.580641257901 -1206.59185001746 -0.884972422926 -1206.62360885257 -0.031758835114 -1206.62893831407 -0.005329461496 -1206.62919540207 -0.000257088001 -1206.62922056562 -0.000025163557 -1206.62922411462 -0.000003549000 -1206.62922840014 -0.000004285520 -1206.62922724668 0.000001153462 -1206.62922877520 -0.000001528515 -1206.62922896028 -0.000000185081 -1206.62922896088 -0.000000000602 -1206.62922896096 -0.000000000078 -1206.62922896093 0.000000000031 -1206.62922896 17 1.200874490830e+03 -7.068794765506e+03 2.536468696901e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 939524096 MDV= 939333399 LenX= 939333399 LenY= 939240542 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523268 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= 610000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 3.56D+02 5.40D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 2.22D+02 2.56D+00. 156 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 4.96D-01 5.65D-02. 156 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 1.50D-04 6.57D-04. 87 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.69D-08 1.23D-05. 6 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.76D-12 7.75D-08. 2 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 5.94D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 719 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.146 0.526 265.556 0.328 0.030 164.533 424.675 1.383 424.452 1.057 0.200 298.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6236.200S Sat Sep 9 23:40:38 2017 -18.80705 -18.80702 -18.80698 -18.75886 -18.75885 -18.75879 -14.00522 -10.02822 -10.02821 -10.02817 -9.95381 -9.95379 -9.95376 -9.93393 -9.93390 -9.93385 -9.92990 -9.92980 -9.92979 -9.91058 -9.91055 -9.91051 -9.89583 -9.89582 -9.89577 -1.00629 -1.00622 -1.00616 -0.92839 -0.92823 -0.92819 -0.85154 -0.74438 -0.74434 -0.74273 -0.70292 -0.70284 -0.66391 -0.62975 -0.62972 -0.62857 -0.61098 -0.61089 -0.56575 -0.54660 -0.54651 -0.52618 -0.48965 -0.48946 -0.48714 -0.45042 -0.45031 -0.44523 -0.43817 -0.43802 -0.42451 -0.41452 -0.41443 -0.41121 -0.40328 -0.40316 -0.39768 -0.39039 -0.39037 -0.38443 -0.37688 -0.37685 -0.37368 -0.36416 -0.36411 -0.35369 -0.34702 -0.34697 -0.34296 -0.34082 -0.34079 -0.33447 -0.33426 -0.33421 -0.31945 -0.31917 -0.31912 -0.30135 -0.29455 -0.29443 -0.26391 -0.25675 -0.25668 -0.23957 -0.23947 -0.23943 -0.23028 -0.22981 -0.22975 -0.17650 -0.08764 -0.08731 -0.08727 0.02336 0.02422 0.02426 0.02694 0.05653 0.05660 0.08169 0.08420 0.08446 0.08890 0.10787 0.10947 0.10954 0.11592 0.11623 0.11626 0.11989 0.12038 0.12679 0.13176 0.13181 0.13585 0.13724 0.13726 0.14216 0.15348 0.15366 0.16341 0.16403 0.16428 0.17662 0.17676 0.17680 0.18211 0.18224 0.18377 0.19707 0.19748 0.19834 0.20567 0.21139 0.21275 0.21287 0.22060 0.22091 0.23207 0.23230 0.23431 0.24130 0.24870 0.24877 0.25462 0.25670 0.25679 0.26763 0.27391 0.27407 0.27938 0.28854 0.28861 0.29563 0.29777 0.29786 0.30048 0.31446 0.31458 0.32091 0.33512 0.33527 0.34812 0.35205 0.35219 0.36090 0.36659 0.36667 0.37580 0.38409 0.38420 0.38801 0.39432 0.40041 0.40052 0.42307 0.42328 0.42900 0.43475 0.43500 0.44533 0.44989 0.45028 0.45408 0.46167 0.46209 0.47695 0.48337 0.48358 0.50551 0.50602 0.51803 0.54977 0.55425 0.55433 0.58027 0.58060 0.58308 0.59262 0.59273 0.59281 0.60547 0.66869 0.67017 0.70085 0.73367 0.73371 0.74234 0.76233 0.76933 0.76963 0.79264 0.80059 0.80076 0.81477 0.81522 0.81804 0.85318 0.85401 0.86972 0.87958 0.87973 0.90313 0.91922 0.91945 0.92054 0.92755 0.92822 0.92832 0.95193 0.95413 0.95486 0.98402 0.98489 0.98754 1.01587 1.01642 1.06844 1.06901 1.06935 1.07481 1.08132 1.08188 1.09500 1.11139 1.11193 1.12472 1.12693 1.12817 1.15402 1.16359 1.16418 1.20400 1.20428 1.20444 1.21699 1.21906 1.21934 1.25344 1.25358 1.25743 1.28126 1.35217 1.35263 1.35320 1.40799 1.40872 1.51392 1.69008 1.69059 1.69742 1.75967 1.75987 1.76793 22.31179 22.32054 22.32070 22.48460 22.50990 22.51025 22.54206 22.54262 22.54270 22.59433 22.62355 22.62427 22.62432 22.63339 22.63375 22.68406 22.68457 22.68462 31.52692 41.51567 41.51581 41.51768 41.55427 41.55587 41.55592 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266994 -0.267100 -0.267024 -0.256397 -0.256471 -0.256423 -0.122047 -0.403246 -0.402840 -0.403761 -0.301849 -0.301190 -0.301234 0.162578 0.162529 0.162813 0.344813 0.344933 0.344680 -0.753684 -0.753637 -0.753612 -0.630888 -0.631069 -0.631059 0.251972 0.243330 0.251849 0.243083 0.251883 0.244068 0.235681 0.232571 0.235349 0.232822 0.235392 0.232535 0.241624 0.242508 0.214320 0.241886 0.242210 0.214292 0.241762 0.242339 0.214259 0.229612 0.254542 0.229593 0.254581 0.229574 0.254539 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O N C C C C C C C C C C C C C C C C C C -0.266994 -0.267100 -0.267024 -0.256397 -0.256471 -0.256423 -0.122047 0.092055 0.092092 0.092189 0.166403 0.166981 0.166694 0.162578 0.162529 0.162813 0.344813 0.344933 0.344680 -0.055231 -0.055249 -0.055251 -0.146735 -0.146895 -0.146946 0.00000 5.10589442e-04 3.14640434e-03 2.10489746e-01 2.66145631e+02 5.26205186e-01 2.65556123e+02 3.28340209e-01 3.04699247e-02 1.64532791e+02 -6.7005 -4.1395 -0.0007 -0.0006 -0.0003 2.8465 8.4500 10.0123 15.4839 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3337 9.9613 15.3200 25.1380 25.9282 27.8971 37.9668 53.9393 54.2377 63.2873 63.7106 68.3283 81.3774 82.5229 88.1250 156.6827 168.4215 171.4416 176.4044 189.7128 190.6389 223.6019 244.6179 247.5766 258.0495 295.4138 298.5329 348.5073 349.3410 351.5912 368.5273 373.7967 374.3715 385.4330 400.1549 400.5747 423.1191 453.8689 454.7859 496.4171 535.9211 536.1818 579.7464 598.5606 598.9386 633.2370 634.0627 634.7420 746.6538 749.1015 750.1343 783.7269 784.2006 784.4003 802.7067 814.9218 816.3389 859.2948 916.3808 916.8420 918.9435 955.4105 955.7614 956.4564 988.7898 989.2011 990.0969 1008.8069 1009.5830 1009.8159 1037.8021 1038.2073 1052.8102 1052.9389 1052.9860 1060.2643 1073.4910 1074.3506 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