Gaussian 09 GINC-KIMIK2068 CBGUSER 000091565 EM64L-G09RevD.01 19-Jun-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 254.17609999999985 0 1 AuxInfo=1/0/N:10,11,20,19,18,16,17,14,6,8,7,5,13,12,15,9,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:41OOONCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s1s5;s1;s7;s7;s9;s12;s9;s3s13;s12;s14s15;s13;s16;s18s19;s5;s6;s6;s7;s4;s8;s8;s10;s10;s10;s11;s11;s11;s14;s2;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21105.inp" -scrdir="/scratch/" chk=000091565.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000091565 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 16 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 8 9 5 35 15 41 6 7 25 6 8 21 22 23 10 11 24 26 27 12 14 28 29 30 31 32 33 13 16 15 18 17 34 17 19 36 37 20 38 20 39 40 1.4246 1.3657 1.4305 0.9725 1.3659 0.9695 1.4566 1.4565 1.0196 1.5305 1.5271 1.0965 1.0948 1.0981 1.5261 1.5254 1.0976 1.0972 1.0965 1.4046 1.3952 1.0957 1.0953 1.0959 1.0946 1.0966 1.096 1.4151 1.4045 1.4045 1.4044 1.3916 1.0858 1.3952 1.3951 1.0877 1.0868 1.3951 1.0862 1.3918 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 15 6 6 7 2 2 2 6 6 8 4 4 4 5 5 22 4 4 4 10 10 11 1 1 1 5 5 26 1 1 12 7 7 7 28 28 29 7 7 7 31 31 32 9 9 13 12 12 15 9 9 17 3 3 13 12 12 19 14 14 15 13 13 20 16 16 20 18 18 19 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 35 41 7 25 25 6 8 21 8 21 21 5 22 23 22 23 23 10 11 24 11 24 24 5 26 27 26 27 27 12 14 14 28 29 30 29 30 30 31 32 33 32 33 33 13 16 16 15 18 18 17 34 34 13 17 17 19 36 36 15 37 37 20 38 38 20 39 39 19 40 40 116.9047 107.5295 110.4227 110.9616 109.8502 109.8595 108.1794 108.6769 107.2051 113.2938 109.7308 109.56 112.0809 112.6642 110.371 106.9706 108.294 106.1726 110.2859 109.4495 109.817 111.0554 107.4173 108.777 108.8489 112.4754 108.1917 108.3395 109.4588 109.4925 121.3614 117.9553 120.6833 111.0095 110.7806 111.4204 107.6011 107.9841 107.8902 112.7278 110.1273 111.9676 105.7774 108.9682 106.9307 119.2669 121.4535 119.2797 119.283 119.2801 121.4369 120.0448 122.8317 117.086 121.3703 117.9542 120.6755 120.6687 121.144 118.1873 120.0465 119.639 120.3129 120.6785 122.5145 116.7997 120.0532 119.9468 120.0 120.0399 119.9868 119.9729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 35 35 35 41 41 7 7 7 25 25 25 6 6 6 25 25 25 2 2 2 8 8 8 21 21 21 2 2 2 6 6 6 21 21 21 4 4 4 11 11 11 24 24 24 4 4 4 10 10 10 24 24 24 1 1 14 14 1 1 12 12 9 9 16 16 9 9 13 13 12 12 18 18 12 12 15 15 9 9 34 34 3 3 13 13 12 12 36 36 13 13 38 38 16 16 39 39 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 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 18 18 18 18 19 19 19 19 8 8 8 9 9 5 5 5 15 15 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 5 26 27 12 14 6 8 21 13 17 5 22 23 5 22 23 10 11 24 10 11 24 4 22 23 4 22 23 4 22 23 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 16 13 16 17 34 17 34 15 18 15 18 19 36 19 36 3 17 3 17 20 38 20 38 15 37 15 37 14 37 14 37 20 39 20 39 19 40 19 40 18 40 18 40 -150.7007 -30.6319 90.4368 149.9591 -30.0076 177.7401 -58.868 59.4674 -27.8521 152.0837 177.5936 -61.6932 56.7984 55.9204 176.6336 -64.8747 179.5628 57.1011 -62.2463 -58.7695 178.7688 59.4214 -177.3486 58.6952 -55.3592 62.0974 -61.8588 -175.9132 -60.6991 175.3446 61.2903 -61.6623 175.7407 56.4034 58.6093 -63.9877 176.675 -178.4998 58.9033 -60.434 59.1453 178.6306 -61.249 -179.3418 -59.8565 60.2639 -60.5087 58.9766 179.097 -74.579 167.5503 48.7167 163.4198 45.5491 -73.2845 45.4077 -72.463 168.7034 -179.9747 0.0286 -0.0089 179.9944 179.9887 -2.3024 0.0218 177.7307 -0.0102 179.9978 179.9865 -0.0054 -179.9853 -0.0315 0.018 179.9718 179.9509 0.0168 -0.0573 -179.9914 -0.0065 178.9807 -179.9983 -1.0111 -0.0153 179.5239 -177.853 1.6862 -179.9404 0.5236 -0.0041 -179.5401 -0.0186 -179.9823 -179.9737 0.0626 0.0061 179.7866 -179.0371 0.7434 0.0064 -179.7741 179.9701 0.1896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11826 LenP2D= 37542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.39D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00132 0.00240 0.00416 0.00419 0.00536 0.00615 0.00804 0.00871 0.01885 0.01992 0.02001 0.02046 0.02063 0.02091 0.02097 0.02114 0.02122 0.02160 0.02169 0.02170 0.02172 0.02180 0.02197 0.02248 0.02381 0.04230 0.04623 0.04659 0.04927 0.05136 0.05520 0.05553 0.05634 0.05666 0.05728 0.05827 0.06048 0.06351 0.07481 0.09000 0.11135 0.12009 0.12278 0.13033 0.14635 0.15406 0.15862 0.15944 0.16000 0.16007 0.16010 0.16022 0.16037 0.16062 0.16144 0.16199 0.16218 0.16583 0.17098 0.17888 0.18243 0.19739 0.22002 0.22029 0.22442 0.22613 0.23112 0.23669 0.24133 0.24532 0.24601 0.24980 0.25714 0.30086 0.30204 0.30294 0.30927 0.33555 0.33864 0.33981 0.34030 0.34078 0.34146 0.34157 0.34195 0.34208 0.34250 0.34383 0.34654 0.35015 0.35134 0.35183 0.35236 0.35251 0.35274 0.36795 0.37137 0.38564 0.38934 0.39633 0.41546 0.41618 0.42293 0.43776 0.44235 0.44758 0.45664 0.45828 0.45945 0.46171 0.47136 0.47830 0.49880 0.52352 0.53466 0.56362 RFO step: Lambda=-1.90707843D-08. 1 2 0.00120054 0.00000090 0.00000035 0.00000003 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 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 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 2.79495 2.65863 2.77921 1.87665 2.66245 1.86708 2.79595 2.81889 1.94582 2.92614 2.89603 2.09020 2.08734 2.10435 2.91445 2.91919 2.11469 2.09108 2.09272 2.72327 2.64386 2.09265 2.08665 2.08979 2.08768 2.08980 2.08823 2.73891 2.70580 2.72781 2.70980 2.69272 2.06480 2.63463 2.64011 2.06641 2.06646 2.64009 2.07646 2.70000 2.06964 2.06965 2.05788 1.86694 1.94533 2.03570 1.93953 1.93287 1.93681 1.93329 1.82869 1.95852 1.90981 1.89154 1.93118 1.89802 1.98659 1.89388 1.87919 1.87223 1.89531 1.92946 1.93308 1.93379 1.88493 1.88700 1.84208 1.92374 1.90685 1.91663 1.93307 1.93912 2.01270 2.16672 2.10376 1.94508 1.93242 1.92080 1.88197 1.89103 1.89098 1.95265 1.92864 1.91866 1.88130 1.88157 1.89947 2.08000 2.12431 2.07886 2.07086 2.06715 2.14518 2.09808 2.11476 2.07034 2.14223 2.03668 2.10427 2.11211 2.06492 2.10614 2.10935 2.10160 2.07223 2.11697 2.10581 2.06040 2.09580 2.09765 2.08974 2.09547 2.09529 2.09242 3.12996 -1.08471 1.05073 3.12379 -0.01661 -1.38653 0.80105 2.83722 0.02453 -3.12049 -2.73854 -0.66000 1.42587 1.30685 -2.89780 -0.81193 -2.83144 1.32682 -0.76438 -0.59041 -2.71534 1.47665 -2.96173 1.24041 -0.78069 1.14811 -0.93294 -2.95404 -0.95221 -3.03326 1.22882 -0.99595 -3.06920 1.06580 1.17935 -0.89390 -3.04209 -2.99296 1.21697 -0.93122 1.08120 -3.10728 -1.01714 -3.07970 -0.98500 1.10514 -1.01604 1.07867 -3.11438 -0.98377 -3.08011 1.10617 -3.08585 1.10100 -0.99591 1.13493 -0.96141 -3.05832 3.13374 -0.01060 -0.00900 3.12985 -3.13461 0.00697 0.00824 -3.13336 0.00269 3.14157 -3.13623 0.00265 3.14103 -0.00507 -0.00331 3.13378 -3.14075 0.00439 0.00368 -3.13436 -0.00001 -3.13913 3.13875 -0.00037 -0.00101 3.13878 3.14059 -0.00281 3.13958 -0.00023 -0.00535 3.13802 0.00128 3.14133 -3.13570 0.00435 -0.00204 -3.14135 3.13714 -0.00217 0.00143 3.14073 -3.13863 0.00067 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00004 0.00002 -0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00006 0.00011 -0.00004 -0.00002 -0.00005 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00003 -0.00120 -0.00116 -0.00122 0.00125 0.00145 -0.00022 -0.00016 -0.00015 -0.00167 -0.00153 0.00104 0.00111 0.00111 0.00072 0.00079 0.00079 -0.00101 -0.00096 -0.00107 -0.00064 -0.00059 -0.00070 -0.00001 -0.00014 -0.00001 -0.00002 -0.00015 -0.00002 -0.00004 -0.00017 -0.00004 0.00002 -0.00004 0.00005 0.00006 0.00000 0.00009 0.00004 -0.00003 0.00006 -0.00038 -0.00040 -0.00034 -0.00035 -0.00038 -0.00031 -0.00037 -0.00039 -0.00033 -0.00098 -0.00096 -0.00088 -0.00087 -0.00085 -0.00077 -0.00084 -0.00082 -0.00074 0.00015 0.00018 -0.00004 -0.00001 -0.00022 -0.00009 -0.00002 0.00012 0.00010 0.00009 0.00007 0.00006 -0.00005 -0.00006 -0.00002 -0.00003 0.00006 -0.00009 0.00007 -0.00009 -0.00006 -0.00018 -0.00006 -0.00019 0.00003 0.00005 -0.00011 -0.00009 -0.00012 -0.00014 0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00014 0.00011 0.00003 0.00005 -0.00003 0.00000 2.79489 2.65864 2.77926 1.87667 2.66238 1.86707 2.79583 2.81885 1.94579 2.92619 2.89611 2.09019 2.08732 2.10435 2.91446 2.91919 2.11470 2.09108 2.09272 2.72324 2.64386 2.09265 2.08664 2.08978 2.08767 2.08980 2.08823 2.73889 2.70582 2.72783 2.70984 2.69269 2.06480 2.63464 2.64008 2.06641 2.06646 2.64006 2.07646 2.70002 2.06964 2.06965 2.05789 1.86681 1.94535 2.03599 1.93961 1.93286 1.93682 1.93326 1.82869 1.95859 1.90975 1.89156 1.93119 1.89812 1.98663 1.89388 1.87910 1.87215 1.89518 1.92956 1.93314 1.93377 1.88492 1.88700 1.84215 1.92376 1.90685 1.91663 1.93305 1.93906 2.01272 2.16668 2.10378 1.94505 1.93243 1.92077 1.88195 1.89103 1.89105 1.95275 1.92860 1.91865 1.88125 1.88160 1.89944 2.07999 2.12433 2.07886 2.07087 2.06715 2.14516 2.09808 2.11473 2.07038 2.14227 2.03665 2.10425 2.11211 2.06492 2.10615 2.10935 2.10161 2.07222 2.11697 2.10579 2.06042 2.09581 2.09767 2.08971 2.09547 2.09533 2.09239 3.12876 -1.08587 1.04951 3.12504 -0.01516 -1.38675 0.80089 2.83707 0.02285 -3.12201 -2.73750 -0.65889 1.42698 1.30757 -2.89701 -0.81114 -2.83245 1.32586 -0.76545 -0.59106 -2.71593 1.47594 -2.96174 1.24027 -0.78070 1.14809 -0.93309 -2.95406 -0.95225 -3.03343 1.22878 -0.99593 -3.06924 1.06584 1.17941 -0.89391 -3.04201 -2.99292 1.21694 -0.93115 1.08083 -3.10768 -1.01748 -3.08006 -0.98537 1.10483 -1.01641 1.07827 -3.11471 -0.98475 -3.08106 1.10529 -3.08672 1.10015 -0.99668 1.13409 -0.96223 -3.05906 3.13389 -0.01042 -0.00904 3.12983 -3.13484 0.00689 0.00822 -3.13325 0.00278 -3.14152 -3.13617 0.00271 3.14097 -0.00513 -0.00334 3.13375 -3.14069 0.00430 0.00374 -3.13445 -0.00007 -3.13932 3.13869 -0.00056 -0.00098 3.13882 3.14048 -0.00289 3.13947 -0.00037 -0.00532 3.13802 0.00126 3.14137 -3.13572 0.00439 -0.00203 -3.14136 3.13727 -0.00206 0.00145 3.14078 -3.13866 0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.003875 0.001201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.775527e-08 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 8 9 5 35 15 41 6 7 25 6 8 21 22 23 10 11 24 26 27 12 14 28 29 30 31 32 33 13 16 15 18 17 34 17 19 36 37 20 38 20 39 40 1.479 1.4069 1.4707 0.9931 1.4089 0.988 1.4796 1.4917 1.0297 1.5484 1.5325 1.1061 1.1046 1.1136 1.5423 1.5448 1.119 1.1065 1.1074 1.4411 1.3991 1.1074 1.1042 1.1059 1.1048 1.1059 1.105 1.4494 1.4318 1.4435 1.434 1.4249 1.0926 1.3942 1.3971 1.0935 1.0935 1.3971 1.0988 1.4288 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 15 6 6 7 2 2 2 6 6 8 4 4 4 5 5 22 4 4 4 10 10 11 1 1 1 5 5 26 1 1 12 7 7 7 28 28 29 7 7 7 31 31 32 9 9 13 12 12 15 9 9 17 3 3 13 12 12 19 14 14 15 13 13 20 16 16 20 18 18 19 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 35 41 7 25 25 6 8 21 8 21 21 5 22 23 22 23 23 10 11 24 11 24 24 5 26 27 26 27 27 12 14 14 28 29 30 29 30 30 31 32 33 32 33 33 13 16 16 15 18 18 17 34 34 13 17 17 19 36 36 15 37 37 20 38 38 20 39 39 19 40 40 117.9076 106.9677 111.459 116.6371 111.1268 110.7453 110.9711 110.7695 104.7764 112.2152 109.424 108.3775 110.6486 108.7486 113.8233 108.5111 107.6696 107.2708 108.5932 110.5502 110.7574 110.7982 107.9986 108.1171 105.5436 110.222 109.2547 109.8149 110.757 111.1035 115.3194 124.1438 120.5368 111.4449 110.7194 110.054 107.8287 108.348 108.3454 111.8784 110.5032 109.9313 107.7906 107.8059 108.8317 119.1754 121.7143 119.1101 118.6515 118.4389 122.9095 120.2112 121.167 118.6218 122.7408 116.6931 120.5658 121.0151 118.3112 120.6732 120.8569 120.4128 118.7302 121.2937 120.6539 118.0523 120.0803 120.1865 119.7331 120.0616 120.0514 119.8869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 35 35 35 41 41 7 7 7 25 25 25 6 6 6 25 25 25 2 2 2 8 8 8 21 21 21 2 2 2 6 6 6 21 21 21 4 4 4 11 11 11 24 24 24 4 4 4 10 10 10 24 24 24 1 1 14 14 1 1 12 12 9 9 16 16 9 9 13 13 12 12 18 18 12 12 15 15 9 9 34 34 3 3 13 13 12 12 36 36 13 13 38 38 16 16 39 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 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 18 18 18 18 19 19 19 8 8 8 9 9 5 5 5 15 15 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 5 26 27 12 14 6 8 21 13 17 5 22 23 5 22 23 10 11 24 10 11 24 4 22 23 4 22 23 4 22 23 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 16 13 16 17 34 17 34 15 18 15 18 19 36 19 36 3 17 3 17 20 38 20 38 15 37 15 37 14 37 14 37 20 39 20 39 19 40 19 40 18 40 18 179.3336 -62.1493 60.2023 178.9799 -0.9516 -79.4421 45.8967 162.5607 1.4054 -178.7908 -156.9066 -37.815 81.6964 74.8767 -166.0317 -46.5203 -162.2296 76.0211 -43.7959 -33.8282 -155.5774 84.6056 -169.6946 71.0704 -44.7305 65.7817 -53.4533 -169.2542 -54.5577 -173.7928 70.4063 -57.0637 -175.8523 61.0656 67.5716 -51.217 -174.2991 -171.4841 69.7273 -53.3547 61.9484 -178.0338 -58.2779 -176.454 -56.4362 63.3197 -58.2148 61.803 -178.4411 -56.3657 -176.4771 63.3789 -176.8061 63.0825 -57.0615 65.0267 -55.0847 -175.2287 179.5502 -0.6072 -0.5157 179.327 -179.6 0.3995 0.4719 -179.5286 0.1539 -180.0013 -179.6929 0.1519 179.9675 -0.2904 -0.1897 179.5523 -179.9519 0.2517 0.2106 -179.5858 -0.0008 -179.859 179.837 -0.0212 -0.0579 179.8386 179.9426 -0.1609 179.8849 -0.0132 -0.3067 179.7951 0.0734 179.9851 -179.6626 0.2492 -0.1171 -179.986 179.7446 -0.1243 0.0817 179.9508 -179.8305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:10,11,20,19,18,16,17,14,6,8,7,5,13,12,15,9,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:41OOONCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s1s5;s1;s7;s7;s9;s12;s9;s3s13;s12;s14s15;s13;s16;s18s19;s5;s6;s6;s7;s4;s8;s8;s10;s10;s10;s11;s11;s11;s14;s2;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.810721 0.000000 5.518543 8.317985 0.000000 3.547145 3.702288 7.438492 0.000000 2.401550 1.430530 7.611234 2.477980 0.000000 2.922523 2.398964 7.736101 1.456645 1.530503 0.000000 4.621425 4.797494 7.999150 1.456486 3.772765 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0.000000 2.406287 4.923050 3.801210 5.760707 4.790611 5.113173 6.158298 3.766099 1.441095 7.444684 5.216879 0.000000 3.741142 6.305401 2.503711 7.001858 6.138239 6.489870 7.304756 4.964549 2.492754 8.488879 6.200033 1.449369 0.000000 2.479163 4.964006 3.710308 5.331507 4.384924 5.096368 6.016021 2.888317 1.399068 6.968084 5.272464 2.466366 2.859155 0.000000 4.248944 6.879026 1.408910 7.355497 6.538200 7.043540 7.733370 5.157209 2.844022 8.743337 6.638530 2.488100 1.443494 2.451942 0.000000 2.796014 4.769911 4.986116 5.839901 4.890676 4.969087 6.121902 4.274509 2.509255 7.548928 5.254468 1.431847 2.483960 3.782595 3.793886 0.000000 3.766014 6.314492 2.386113 6.630679 5.803395 6.453233 7.164475 4.313105 2.448285 8.054543 6.228530 2.848320 2.464598 1.424928 1.394185 4.280007 0.000000 4.882936 7.283411 2.984643 8.066408 7.258797 7.475898 8.224687 6.223159 3.792388 9.462009 7.039315 2.477183 1.433966 4.292562 2.527679 2.828853 3.791404 0.000000 4.193063 6.001934 5.220237 7.073387 6.230925 6.200074 7.191030 5.671458 3.786297 8.620429 6.219123 2.462420 2.857652 4.928767 4.300646 1.397085 5.129862 2.448068 0.000000 5.067231 7.164070 4.381151 8.104114 7.304609 7.362141 8.182640 6.519105 4.291982 9.526719 7.054653 2.851001 2.467643 5.135570 3.801826 2.448309 4.932042 1.397074 1.428776 0.000000 3.358279 2.053325 8.663164 2.697035 1.106087 2.181804 4.175622 2.154268 4.582192 5.013745 4.898999 5.762359 7.052464 5.003260 7.306230 5.963870 6.423559 8.238813 7.316329 8.357566 0.000000 2.571462 2.816515 7.825610 2.111807 2.168830 1.104574 2.633479 2.735583 3.775565 4.127035 2.797341 4.360300 5.740531 4.789832 6.448717 4.055897 6.050796 6.607982 5.215841 6.399538 3.081687 0.000000 3.862413 2.600576 9.417016 2.181768 2.164369 1.113576 3.028788 3.489571 5.223286 4.222093 3.943551 5.950593 7.368504 6.119680 8.019392 5.607284 7.482163 8.265060 6.745852 8.008199 2.559961 1.786196 0.000000 5.040272 5.147445 9.660222 2.158850 4.217001 2.712390 1.119046 4.866282 6.024202 2.167348 2.171097 6.584234 7.793741 6.782189 8.388604 6.304367 7.940669 8.585593 7.264142 8.362505 4.617243 2.707265 2.833024 0.000000 4.522021 4.090998 9.509865 1.029685 2.835514 2.085078 2.091297 3.598396 5.628462 2.497858 3.362969 6.674530 7.917545 6.045968 8.197448 6.782863 7.372672 9.025942 8.039301 9.085488 2.632936 2.971793 2.430213 2.628471 0.000000 2.131521 3.425053 6.500345 2.660209 2.173187 2.735787 3.703246 1.106549 2.787130 4.560257 3.628395 4.118072 5.179301 2.886289 5.202280 4.767552 4.243202 6.483729 6.139766 6.888571 2.553307 2.954373 3.790488 4.541708 3.211243 0.000000 2.119938 2.751512 6.456249 4.012729 2.185845 3.519059 5.263382 1.107419 2.758695 6.214220 5.282002 4.103678 5.154181 2.835541 5.161452 4.774774 4.192794 6.466896 6.148086 6.885243 2.458938 3.782262 4.330282 5.926660 4.391857 1.825721 0.000000 6.420361 6.348064 10.828503 2.749622 5.131297 4.030648 2.203110 5.711600 7.342783 1.107384 3.513870 8.227813 9.349148 7.704700 9.617792 8.278415 8.871603 10.347766 9.383848 10.369854 5.008903 4.553364 4.194644 2.509356 2.377303 5.082486 6.580236 0.000000 6.579271 7.144646 10.305379 3.432976 5.910081 4.677946 2.191537 6.186069 7.264382 1.104205 2.767752 7.943531 8.909451 7.631509 9.199377 7.987345 8.614213 9.779500 8.941702 9.800384 6.063352 4.806866 5.037888 2.520533 3.567979 5.447212 7.157298 1.787269 0.000000 5.782918 6.412210 9.494113 2.698077 5.014429 4.160882 2.184307 5.093832 6.425081 1.105869 2.813933 7.363135 8.308459 6.548182 8.381624 7.675985 7.577033 9.376745 8.807068 9.603268 4.991822 4.520128 4.754608 3.092354 2.693034 4.210116 5.923393 1.794502 1.791896 0.000000 3.399977 4.849498 7.195199 2.750712 3.934188 2.907147 2.208770 3.797454 3.949877 3.514480 1.104752 4.299142 5.360560 4.747643 5.973563 4.194488 5.707857 6.133577 5.147320 6.051161 4.734259 2.176172 3.684719 2.563560 3.750926 3.448575 4.877472 4.380247 3.806700 3.810985 0.000000 5.118928 6.412399 8.311468 3.455816 5.361604 4.148182 2.192253 5.304136 5.555779 2.819314 1.105874 5.878858 6.747465 6.137306 7.234306 5.812164 6.957395 7.430872 6.593749 7.369818 5.960973 3.673652 4.757336 2.478265 4.228315 4.713980 6.367606 3.816450 2.593031 3.225412 1.786057 0.000000 4.109797 5.698237 7.245624 2.776379 4.448935 3.650025 2.184321 4.039007 4.431752 2.761433 1.105041 5.097089 5.934822 4.720009 6.140545 5.431231 5.597151 6.898410 6.458872 7.131755 4.954298 3.383090 4.563777 3.092394 3.568287 3.230238 4.999946 3.800675 3.064400 2.579484 1.785557 1.798053 0.000000 2.763745 4.849677 4.557524 5.015144 4.096037 4.944247 5.851029 2.570514 2.175676 6.644937 5.316057 3.465268 3.951390 1.092647 3.426648 4.680487 2.171618 5.385012 5.911332 6.207024 4.494485 4.872768 5.977800 6.710966 5.584979 2.391679 2.329566 7.299643 7.399005 6.115545 4.970938 6.260644 4.667829 0.000000 2.287173 0.993078 7.601797 4.153413 2.000398 2.801302 5.206291 2.523724 3.520133 6.559951 5.363935 4.127264 5.516622 4.553147 6.218931 3.859955 5.820069 6.406115 5.052977 6.223620 2.855988 2.733417 3.045081 5.329705 4.662334 3.542649 2.855764 6.815570 7.392830 6.753603 4.621610 6.307307 5.656068 4.653725 0.000000 2.420239 3.910376 5.937709 5.130033 4.124725 4.104792 5.476774 3.817034 2.720776 6.967689 4.828441 2.175095 3.467029 4.113412 4.660322 1.093497 4.903730 3.922294 2.169395 3.445745 5.222615 3.188043 4.628080 5.550932 6.038774 4.409863 4.432644 7.600646 7.458439 7.199448 3.750229 5.448017 5.164501 4.831965 3.010140 0.000000 4.663898 7.089359 2.570276 7.244864 6.494735 7.209344 7.800619 4.966526 3.439083 8.537498 6.898558 3.941824 3.448344 2.191759 2.145980 5.373456 1.093524 4.670142 6.195322 5.900501 6.982399 6.908893 8.262641 8.659880 7.906980 4.772060 4.715263 9.345184 9.101926 7.938609 6.506467 7.619916 6.142404 2.501957 6.686289 5.982182 0.000000 5.879115 8.325658 2.689304 9.035901 8.271790 8.514553 9.157508 7.159986 4.693474 10.331434 7.907952 3.483294 2.206891 4.962431 2.791228 3.927176 4.176733 1.098817 3.432532 2.145480 9.222516 7.659156 9.332111 9.556799 9.992242 7.359873 7.338588 11.253368 10.608287 10.189628 7.057800 8.243685 7.690479 6.035406 7.459367 5.020654 4.872603 0.000000 4.833465 6.248902 6.292650 7.407787 6.612131 6.440758 7.451283 6.283387 4.672322 8.923658 6.571029 3.455097 3.952818 5.903524 5.395846 2.165648 6.199071 3.435807 1.095204 2.189299 7.711015 5.425057 6.826749 7.359111 8.357822 6.804120 6.822258 9.632551 9.198998 9.235305 5.480463 6.862284 6.972305 6.837661 5.300103 2.505620 7.272558 4.325931 0.000000 6.133516 8.124170 5.039201 9.079376 8.325851 8.321619 9.076427 7.594673 5.387192 10.421507 7.919596 3.946195 3.458535 6.205522 4.688924 3.437055 5.908502 2.164201 2.190969 1.095211 9.391804 7.325029 8.911747 9.186987 10.070470 7.967174 7.966154 11.273936 10.629114 10.541019 6.918860 8.135589 8.045089 7.283845 7.165623 4.348243 6.825889 2.462374 2.517687 0.000000 6.117832 8.710568 0.988017 9.213102 8.466097 8.890131 9.442522 7.128289 4.740420 10.441181 8.208041 4.001385 2.568149 4.440893 1.994921 4.978714 3.229734 2.530986 4.942181 3.891269 9.274102 8.193479 9.833465 10.039833 10.095407 7.173637 7.129590 11.376388 10.777255 10.096897 7.523785 8.634105 7.737866 5.374193 7.967830 6.011813 3.542713 1.928455 5.962072 4.379865 0.000000 0.4972314 0.1637175 0.1616386 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= 234 234 235 235 235 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11514 LenP2D= 36259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.56D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 233 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -901.113477531143 -901.224991543270 -0.111514012127 -901.483961214996 -0.258969671726 -901.493973016514 -0.010011801518 -901.500083403782 -0.006110387269 -901.501777141133 -0.001693737350 -901.501891880375 -0.000114739242 -901.501903118467 -0.000011238092 -901.501815924498 0.000087193968 -901.501819145814 -0.000003221316 -901.501818182247 0.000000963567 -901.501819496439 -0.000001314192 -901.501819516055 -0.000000019616 -901.501819517581 -0.000000001526 -901.501819517896 -0.000000000315 -901.501819517903 -0.000000000007 -901.501819517909 -0.000000000006 -901.501819518 17 8.985184228753e+02 -5.262884947058e+03 1.883103861635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. 8.47198607e-01 -1.23679257e-01 -6.40205911e-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 8 8 8 7 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 0.010707926 -0.021861916 0.026359540 0.010758976 -0.012234158 0.026236562 -0.022962595 0.011004171 -0.018002277 -0.012931866 0.008778253 -0.001739548 -0.006073706 -0.003996757 -0.005517986 0.000652378 0.015030148 0.011179128 -0.008578255 -0.011377296 -0.007767588 0.017794327 0.005005677 -0.009955563 -0.001890111 0.027224147 -0.023184910 -0.000482969 -0.000732835 -0.003276053 -0.001099821 -0.013458516 0.003035517 0.011593518 -0.000930856 0.010894380 -0.006032056 -0.002267898 -0.001077710 0.000432854 0.003415173 0.002717581 0.016963488 0.021291417 -0.009404725 0.005794976 -0.016171273 0.015841427 -0.018007479 -0.002936421 -0.007210931 -0.007072207 -0.019151413 0.010640129 0.020628308 0.004593633 0.010718491 -0.020576959 -0.004356345 -0.011858468 0.004687769 0.004602802 -0.015132748 -0.005147962 -0.001869937 -0.002322342 0.011019733 0.000658425 0.009318392 0.013155764 -0.005615960 0.006885373 0.005212928 0.006278984 -0.008013172 -0.004007517 -0.002778424 -0.006025955 0.001208126 0.011443853 -0.002077062 0.004662237 0.003821447 -0.005260194 0.002296557 -0.006076828 0.000016387 -0.005632302 0.001962074 -0.000759159 0.000106217 0.001963131 0.005772192 0.001265941 -0.006306827 -0.002120387 -0.004246365 0.004675537 -0.001761654 0.005242575 0.002238756 0.000984448 -0.002283957 0.015426212 0.006044055 0.004459487 0.005184956 -0.000381895 -0.004247653 0.000630896 -0.004131834 -0.006896706 0.001273080 -0.003864554 0.002384214 -0.003552939 0.004570031 -0.004110460 -0.004774608 0.001152359 -0.008747356 -0.016051565 -0.001519280 0.027224147 0.009908827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -901.537011907023 -901.537024455458 -0.000012548435 -901.537024366893 0.000000088565 -901.537024554214 -0.000000187322 -901.537024557439 -0.000000003224 -901.537024558945 -0.000000001507 -901.537024559034 -0.000000000089 -901.537024559021 0.000000000013 -901.537024559 8 8.970489901839e+02 -5.156205162031e+03 1.830474896823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797119 -18.791522 -18.753093 -13.980267 -9.964677 -9.964162 -9.952926 -9.951688 -9.929197 -9.927421 -9.923695 -9.919772 -9.915721 -9.914938 -9.911723 -9.910571 -9.908991 -9.905011 -9.886218 -9.876923 -0.972535 -0.968939 -0.921727 -0.821762 -0.797556 -0.750956 -0.716067 -0.699514 -0.682307 -0.674375 -0.651230 -0.619038 -0.609292 -0.573854 -0.569324 -0.548245 -0.529620 -0.514988 -0.504338 -0.478506 -0.463890 -0.455052 -0.441065 -0.434317 -0.424156 -0.415084 -0.405985 -0.397912 -0.392420 -0.391781 -0.379095 -0.371224 -0.369107 -0.360022 -0.348155 -0.341943 -0.333275 -0.330296 -0.325790 -0.323620 -0.316329 -0.309658 -0.308292 -0.305331 -0.298232 -0.288885 -0.286277 -0.271719 -0.252839 -0.236684 -0.228072 -0.217690 -0.172898 -0.169068 -0.069275 -0.047316 0.003498 0.024614 0.026491 0.045891 0.058868 0.086322 0.090361 0.095801 0.101454 0.104515 0.108577 0.115664 0.120206 0.124028 0.132699 0.137481 0.139862 0.145151 0.149366 0.155441 0.158431 0.166263 0.170826 0.172491 0.178215 0.182964 0.185152 0.185757 0.201835 0.202842 0.210445 0.216436 0.220390 0.226074 0.228438 0.234835 0.248082 0.250530 0.253553 0.261890 0.271345 0.274009 0.278947 0.285578 0.295437 0.299657 0.314115 0.321741 0.326443 0.330632 0.336575 0.340607 0.344094 0.347944 0.352950 0.355521 0.363429 0.369328 0.372308 0.379888 0.382651 0.391707 0.393360 0.398397 0.402749 0.407238 0.412714 0.414980 0.420246 0.430290 0.437101 0.440039 0.450366 0.457256 0.458189 0.470262 0.489613 0.500348 0.510342 0.514973 0.522549 0.538702 0.572076 0.580695 0.581874 0.596485 0.621328 0.635150 0.638648 0.645726 0.658954 0.687398 0.717779 0.720384 0.728476 0.735932 0.769397 0.776774 0.795620 0.813340 0.819947 0.841698 0.861278 0.870214 0.888359 0.904807 0.915521 0.934369 0.953786 0.964122 0.967783 0.973248 0.978449 0.997952 1.000548 1.008435 1.018628 1.036603 1.039556 1.042398 1.058066 1.067376 1.090210 1.105610 1.125479 1.129576 1.137250 1.150022 1.156008 1.163795 1.177735 1.199998 1.233144 1.259856 1.264419 1.275060 1.311369 1.327914 1.354588 1.360223 1.430238 1.482934 1.526949 1.712591 1.725585 1.838244 22.247812 22.474191 22.480834 22.513464 22.567080 22.585519 22.594292 22.600958 22.631780 22.642575 22.651895 22.654054 22.692752 22.714143 22.761769 22.794753 31.510975 41.516877 41.519683 41.574996 29.116249 29.116936 29.118517 22.049306 15.955768 15.955357 15.958868 15.957605 15.961419 15.953474 15.952922 15.954694 15.957797 15.955785 15.955551 15.954461 15.954472 15.954281 15.956623 15.956722 2.493142 2.575043 2.539769 1.735709 1.554028 1.551658 1.637360 1.591371 1.630926 1.659689 1.775340 1.396790 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1.667921 2.483840 1.705724 2.371323 2.263449 2.210660 1.899050 2.069343 2.169074 1.981440 1.760199 2.104677 2.052635 2.143604 2.180203 2.300881 2.079216 1.951710 2.283503 2.777565 3.251467 2.386705 2.311160 2.490713 2.466779 2.376741 2.513017 2.479041 2.487819 2.157861 2.541760 2.092339 2.590143 2.539569 2.898023 2.666432 2.914449 2.863429 3.060965 2.790786 2.902843 3.014491 3.043364 2.899108 2.817369 2.860554 2.935079 2.934881 2.875861 2.858859 2.749708 2.859699 2.824391 2.654460 2.851271 2.629827 2.673261 2.656603 2.745448 2.698539 2.716129 2.703911 2.784500 2.938790 2.895245 2.803205 2.656082 2.726589 2.822104 2.825892 2.832179 3.054702 3.023959 2.946485 2.957086 3.687654 5.042963 4.855800 5.421027 57.410487 57.406278 57.411003 57.412813 57.399537 57.405502 57.410778 57.400295 57.387094 57.385385 57.400682 57.380663 57.400614 57.400031 57.390039 57.378261 80.072794 105.846988 105.847918 105.840334 8.970489901839D+02 PT13349.300S 2017-06-19T02:17:29.000+02:00 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 O O O N 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 -0.243397 -0.413503 -0.410822 -0.291377 -0.182120 -0.398236 -0.013379 -0.294363 0.224077 -0.725693 -0.731043 0.214721 0.298321 -0.361039 0.079819 -0.384362 -0.414852 -0.403260 -0.247394 -0.269755 0.181710 0.256456 0.213991 0.187808 0.231417 0.233881 0.194684 0.203392 0.210729 0.232457 0.227392 0.212263 0.248149 0.251746 0.340835 0.265865 0.250179 0.203479 0.236639 0.233102 0.351481 0.00000 -9.96416 -9.95293 -9.95169 -9.92920 -9.92742 -9.92369 -9.91977 -9.91572 -9.91494 -9.91172 -9.91057 -9.90899 -9.90501 -9.88622 -9.87692 -0.97254 -0.96894 -0.92173 -0.82176 -0.79756 -0.75096 -0.71607 -0.69951 -0.68231 -0.67438 -0.65123 -0.61904 -0.60929 -0.57385 -0.56932 -0.54824 -0.52962 -0.51499 -0.50434 -0.47851 -0.46389 -0.45505 -0.44106 -0.43432 -0.42416 -0.41508 -0.40599 -0.39791 -0.39242 -0.39178 -0.37909 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79712 -18.79152 -18.75309 -13.98027 -9.96468 -9.96416 -9.95293 -9.95169 -9.92920 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29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N 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 -0.320595 -0.448062 -0.421963 -0.339609 -0.127787 -0.427405 -0.025857 -0.299393 0.229159 -0.718739 -0.659413 0.181613 0.335071 -0.350090 0.064386 -0.389338 -0.393835 -0.356564 -0.236587 -0.266521 0.213477 0.217988 0.232873 0.188633 0.251801 0.239757 0.227716 0.208007 0.218065 0.223019 0.222123 0.201747 0.216332 0.254421 0.350058 0.257402 0.248955 0.186529 0.230936 0.229606 0.352082 0.00000 1.70677644e-01 -8.15079443e-01 -1.53341499e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4338 -2.0717 -0.3898 2.1522 -105.3946 -120.8955 -121.3912 2.6687 -13.2939 -9.5788 10.4991 -5.0017 -5.4974 2.6687 -13.2939 -9.5788 -46.3322 12.2329 8.2138 -7.5168 -51.4378 -0.1177 -11.0386 -12.1943 -16.8771 -7.2105 -6044.8703 -1489.1601 -1605.8751 340.5910 155.2858 112.8639 -52.1661 362.0989 -88.5427 -1403.0433 -1529.5028 -498.7402 -62.7633 59.7541 44.0041 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AuxInfo=1/0/N:10,11,20,19,18,16,17,14,6,8,7,5,13,12,15,9,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:41OOONCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s1s5;s1;s7;s7;s9;s12;s9;s3s13;s12;s14s15;s13;s16;s18s19;s5;s6;s6;s7;s4;s8;s8;s10;s10;s10;s11;s11;s11;s14;s2;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000091565 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:10,11,20,19,18,16,17,14,6,8,7,5,13,12,15,9,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:41OOONCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s1s5;s1;s7;s7;s9;s12;s9;s3s13;s12;s14s15;s13;s16;s18s19;s5;s6;s6;s7;s4;s8;s8;s10;s10;s10;s11;s11;s11;s14;s2;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22507.inp" -scrdir="/scratch/" chk=000091565-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000091565 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 16 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000169 0.000050 0.103642 0.026986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.472650e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1527.1442427289 242 564 242 74 74 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:10,11,20,19,18,16,17,14,6,8,7,5,13,12,15,9,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:41OOONCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s1s5;s1;s7;s7;s9;s12;s9;s3s13;s12;s14s15;s13;s16;s18s19;s5;s6;s6;s7;s4;s8;s8;s10;s10;s10;s11;s11;s11;s14;s2;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.791946 0.000000 5.656672 8.267853 0.000000 3.735431 3.779693 8.674484 0.000000 2.398101 1.470693 7.927776 2.490492 0.000000 2.974625 2.488112 8.430219 1.479553 1.548448 0.000000 4.555398 5.001082 8.982304 1.491692 3.832944 2.528482 0.000000 1.479023 2.471842 6.517464 3.055915 1.532513 2.557478 4.225219 0.000000 1.406884 4.108947 4.250727 4.804456 3.726919 4.278460 5.438632 2.472785 0.000000 5.840329 6.230257 9.913737 2.463895 4.948353 3.817485 1.542261 5.282753 6.624502 0.000000 4.155067 5.422849 7.807674 2.495840 4.304575 3.192566 1.544768 4.219503 4.700943 2.541019 0.000000 2.406286 4.923051 3.801210 5.760707 4.790612 5.113173 6.158298 3.766098 1.441095 7.444683 5.216878 0.000000 3.741142 6.305401 2.503711 7.001858 6.138240 6.489870 7.304757 4.964548 2.492755 8.488879 6.200033 1.449370 0.000000 2.479163 4.964006 3.710308 5.331507 4.384924 5.096368 6.016021 2.888317 1.399068 6.968083 5.272464 2.466367 2.859156 0.000000 4.248944 6.879026 1.408909 7.355497 6.538201 7.043540 7.733370 5.157210 2.844023 8.743337 6.638530 2.488100 1.443494 2.451943 0.000000 2.796013 4.769912 4.986116 5.839901 4.890677 4.969088 6.121903 4.274509 2.509255 7.548928 5.254469 1.431847 2.483960 3.782595 3.793886 0.000000 3.766014 6.314492 2.386113 6.630678 5.803395 6.453233 7.164474 4.313105 2.448285 8.054542 6.228529 2.848319 2.464598 1.424927 1.394185 4.280007 0.000000 4.882936 7.283412 2.984643 8.066409 7.258798 7.475898 8.224688 6.223160 3.792389 9.462009 7.039315 2.477183 1.433967 4.292563 2.527680 2.828852 3.791404 0.000000 4.193063 6.001935 5.220237 7.073387 6.230926 6.200075 7.191030 5.671458 3.786298 8.620429 6.219123 2.462420 2.857653 4.928768 4.300646 1.397085 5.129862 2.448069 0.000000 5.067231 7.164070 4.381151 8.104114 7.304610 7.362141 8.182640 6.519105 4.291983 9.526718 7.054652 2.851002 2.467643 5.135570 3.801827 2.448308 4.932042 1.397074 1.428776 0.000000 3.358279 2.053324 8.663164 2.697035 1.106086 2.181804 4.175622 2.154268 4.582191 5.013745 4.898999 5.762359 7.052464 5.003260 7.306231 5.963870 6.423559 8.238814 7.316329 8.357566 0.000000 2.571462 2.816515 7.825610 2.111807 2.168830 1.104574 2.633478 2.735583 3.775565 4.127035 2.797342 4.360300 5.740532 4.789832 6.448718 4.055898 6.050796 6.607983 5.215841 6.399538 3.081686 0.000000 3.862413 2.600576 9.417016 2.181769 2.164369 1.113576 3.028789 3.489571 5.223286 4.222093 3.943552 5.950593 7.368505 6.119680 8.019392 5.607285 7.482163 8.265061 6.745853 8.008200 2.559961 1.786196 0.000000 5.040273 5.147445 9.660222 2.158850 4.217001 2.712390 1.119047 4.866282 6.024202 2.167348 2.171098 6.584234 7.793741 6.782189 8.388604 6.304368 7.940668 8.585594 7.264143 8.362505 4.617242 2.707265 2.833024 0.000000 4.522021 4.090998 9.509864 1.029685 2.835513 2.085078 2.091296 3.598396 5.628461 2.497858 3.362969 6.674529 7.917545 6.045968 8.197448 6.782863 7.372672 9.025943 8.039302 9.085488 2.632936 2.971793 2.430214 2.628471 0.000000 2.131520 3.425052 6.500344 2.660209 2.173187 2.735787 3.703246 1.106549 2.787129 4.560257 3.628395 4.118072 5.179301 2.886288 5.202280 4.767552 4.243201 6.483729 6.139766 6.888570 2.553308 2.954373 3.790489 4.541708 3.211243 0.000000 2.119939 2.751512 6.456248 4.012730 2.185845 3.519060 5.263382 1.107420 2.758695 6.214220 5.282002 4.103678 5.154181 2.835541 5.161452 4.774774 4.192794 6.466896 6.148087 6.885243 2.458938 3.782262 4.330282 5.926660 4.391857 1.825722 0.000000 6.420361 6.348063 10.828503 2.749622 5.131297 4.030648 2.203109 5.711600 7.342783 1.107384 3.513871 8.227813 9.349148 7.704700 9.617792 8.278416 8.871602 10.347766 9.383848 10.369854 5.008903 4.553364 4.194644 2.509356 2.377303 5.082486 6.580237 0.000000 6.579271 7.144646 10.305379 3.432976 5.910081 4.677945 2.191537 6.186069 7.264381 1.104205 2.767752 7.943530 8.909450 7.631508 9.199376 7.987345 8.614212 9.779500 8.941701 9.800384 6.063352 4.806865 5.037888 2.520533 3.567979 5.447211 7.157298 1.787269 0.000000 5.782918 6.412209 9.494113 2.698077 5.014429 4.160882 2.184307 5.093832 6.425081 1.105869 2.813934 7.363135 8.308459 6.548182 8.381624 7.675985 7.577033 9.376745 8.807069 9.603268 4.991822 4.520129 4.754608 3.092354 2.693034 4.210117 5.923394 1.794502 1.791895 0.000000 3.399977 4.849498 7.195199 2.750711 3.934189 2.907147 2.208769 3.797454 3.949877 3.514479 1.104751 4.299142 5.360561 4.747643 5.973563 4.194489 5.707857 6.133577 5.147321 6.051161 4.734259 2.176173 3.684720 2.563561 3.750926 3.448575 4.877473 4.380247 3.806699 3.810985 0.000000 5.118929 6.412399 8.311469 3.455816 5.361604 4.148182 2.192254 5.304136 5.555780 2.819313 1.105874 5.878858 6.747466 6.137306 7.234307 5.812165 6.957395 7.430872 6.593750 7.369818 5.960973 3.673653 4.757336 2.478265 4.228316 4.713980 6.367607 3.816449 2.593030 3.225412 1.786057 0.000000 4.109797 5.698237 7.245623 2.776379 4.448935 3.650025 2.184321 4.039007 4.431752 2.761433 1.105041 5.097089 5.934822 4.720009 6.140545 5.431232 5.597150 6.898410 6.458872 7.131755 4.954298 3.383091 4.563778 3.092395 3.568287 3.230238 4.999947 3.800675 3.064399 2.579485 1.785557 1.798053 0.000000 2.763744 4.849676 4.557524 5.015144 4.096037 4.944246 5.851029 2.570514 2.175675 6.644936 5.316057 3.465268 3.951390 1.092647 3.426648 4.680487 2.171619 5.385013 5.911332 6.207024 4.494484 4.872768 5.977799 6.710965 5.584979 2.391678 2.329566 7.299642 7.399004 6.115545 4.970938 6.260644 4.667829 0.000000 2.287173 0.993078 7.601797 4.153413 2.000398 2.801303 5.206291 2.523724 3.520133 6.559951 5.363936 4.127264 5.516622 4.553147 6.218932 3.859956 5.820069 6.406115 5.052978 6.223620 2.855987 2.733417 3.045081 5.329705 4.662334 3.542649 2.855763 6.815570 7.392830 6.753603 4.621610 6.307307 5.656068 4.653725 0.000000 2.420239 3.910377 5.937709 5.130033 4.124726 4.104792 5.476774 3.817033 2.720777 6.967688 4.828440 2.175095 3.467029 4.113412 4.660322 1.093497 4.903730 3.922294 2.169395 3.445745 5.222614 3.188043 4.628080 5.550932 6.038774 4.409862 4.432644 7.600646 7.458439 7.199448 3.750230 5.448017 5.164501 4.831965 3.010140 0.000000 4.663897 7.089359 2.570276 7.244864 6.494735 7.209344 7.800619 4.966526 3.439082 8.537497 6.898557 3.941823 3.448344 2.191759 2.145979 5.373456 1.093524 4.670142 6.195322 5.900501 6.982399 6.908893 8.262641 8.659880 7.906979 4.772060 4.715263 9.345184 9.101925 7.938609 6.506466 7.619916 6.142404 2.501957 6.686289 5.982182 0.000000 5.879115 8.325659 2.689304 9.035902 8.271791 8.514553 9.157508 7.159986 4.693475 10.331434 7.907952 3.483295 2.206891 4.962432 2.791229 3.927176 4.176733 1.098817 3.432533 2.145481 9.222517 7.659157 9.332111 9.556800 9.992242 7.359873 7.338589 11.253368 10.608287 10.189628 7.057800 8.243686 7.690479 6.035407 7.459368 5.020654 4.872603 0.000000 4.833464 6.248902 6.292650 7.407786 6.612131 6.440758 7.451283 6.283387 4.672322 8.923658 6.571028 3.455097 3.952818 5.903524 5.395846 2.165647 6.199071 3.435807 1.095204 2.189299 7.711014 5.425057 6.826748 7.359111 8.357821 6.804119 6.822257 9.632550 9.198998 9.235304 5.480463 6.862284 6.972304 6.837660 5.300103 2.505619 7.272557 4.325932 0.000000 6.133516 8.124170 5.039202 9.079375 8.325851 8.321619 9.076427 7.594672 5.387193 10.421507 7.919596 3.946195 3.458535 6.205523 4.688925 3.437055 5.908502 2.164201 2.190969 1.095211 9.391804 7.325029 8.911747 9.186987 10.070469 7.967173 7.966154 11.273936 10.629113 10.541019 6.918860 8.135589 8.045089 7.283845 7.165623 4.348243 6.825889 2.462375 2.517687 0.000000 6.117832 8.710568 0.988018 9.213102 8.466097 8.890132 9.442522 7.128290 4.740420 10.441180 8.208041 4.001385 2.568149 4.440894 1.994921 4.978714 3.229734 2.530986 4.942181 3.891270 9.274102 8.193479 9.833465 10.039834 10.095407 7.173636 7.129591 11.376388 10.777254 10.096898 7.523785 8.634106 7.737866 5.374194 7.967830 6.011813 3.542713 1.928455 5.962072 4.379866 0.000000 C16H21NO3 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 0 254.17609999999985 AuxInfo=1/0/N:10,11,20,19,18,16,17,14,6,8,7,5,13,12,15,9,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:41OOONCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s1s5;s1;s7;s7;s9;s12;s9;s3s13;s12;s14s15;s13;s16;s18s19;s5;s6;s6;s7;s4;s8;s8;s10;s10;s10;s11;s11;s11;s14;s2;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4972313 0.1637175 0.1616386 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= 13203 NPrTT= 66913 LenC2= 11514 LenP2D= 36259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.56D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 233 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -901.183490856669 -901.282340560530 -0.098849703861 -901.512625784339 -0.230285223809 -901.526372781572 -0.013746997232 -901.535282403980 -0.008909622409 -901.536954595637 -0.001672191656 -901.537070793067 -0.000116197430 -901.537086030628 -0.000015237561 -901.536972778530 0.000113252097 -901.536975889189 -0.000003110659 -901.536975060531 0.000000828658 -901.536976254691 -0.000001194161 -901.536976277058 -0.000000022366 -901.536976277396 -0.000000000338 -901.536976277585 -0.000000000189 -901.536976277557 0.000000000028 -901.536976278 16 8.970492834031e+02 -5.156205951377e+03 1.830475448968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197632 IEndB= 197632 NGot= 402653184 MDV= 402530999 LenX= 402530999 LenY= 402471994 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652528 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= 770000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.54D+02 9.94D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.61D+02 2.53D+00. 123 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 5.03D-01 7.92D-02. 123 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.61D-04 1.38D-03. 72 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 4.49D-08 2.10D-05. 8 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 5.94D-12 2.58D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.44D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 574 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.157 8.019 185.947 -31.126 37.074 167.386 405.951 36.023 378.263 -80.503 117.747 308.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4707.400S 2017-06-19T02:37:19.000+02:00 -18.79709 -18.79152 -18.75309 -13.98027 -9.96467 -9.96413 -9.95293 -9.95169 -9.92919 -9.92741 -9.92369 -9.91977 -9.91572 -9.91493 -9.91172 -9.91057 -9.90897 -9.90500 -9.88622 -9.87692 -0.97252 -0.96894 -0.92173 -0.82176 -0.79756 -0.75096 -0.71606 -0.69951 -0.68230 -0.67437 -0.65123 -0.61904 -0.60929 -0.57385 -0.56932 -0.54824 -0.52962 -0.51499 -0.50434 -0.47850 -0.46388 -0.45505 -0.44106 -0.43432 -0.42415 -0.41508 -0.40598 -0.39791 -0.39241 -0.39178 -0.37909 -0.37121 -0.36910 -0.36002 -0.34815 -0.34194 -0.33328 -0.33029 -0.32579 -0.32361 -0.31633 -0.30965 -0.30828 -0.30532 -0.29823 -0.28889 -0.28627 -0.27172 -0.25283 -0.23668 -0.22807 -0.21769 -0.17289 -0.16907 -0.06927 -0.04731 0.00351 0.02462 0.02650 0.04590 0.05887 0.08632 0.09036 0.09581 0.10145 0.10454 0.10858 0.11567 0.12021 0.12403 0.13270 0.13748 0.13987 0.14516 0.14937 0.15544 0.15843 0.16626 0.17083 0.17248 0.17823 0.18296 0.18516 0.18576 0.20184 0.20284 0.21045 0.21643 0.22039 0.22608 0.22844 0.23483 0.24810 0.25057 0.25361 0.26191 0.27136 0.27400 0.27897 0.28559 0.29548 0.29968 0.31413 0.32176 0.32645 0.33065 0.33660 0.34064 0.34410 0.34795 0.35296 0.35554 0.36345 0.36934 0.37232 0.37989 0.38268 0.39177 0.39337 0.39843 0.40278 0.40724 0.41272 0.41497 0.42025 0.43033 0.43712 0.44005 0.45038 0.45728 0.45824 0.47028 0.48963 0.50038 0.51035 0.51499 0.52258 0.53872 0.57212 0.58074 0.58194 0.59652 0.62136 0.63517 0.63865 0.64576 0.65898 0.68741 0.71778 0.72039 0.72850 0.73595 0.76942 0.77678 0.79564 0.81334 0.81998 0.84171 0.86128 0.87023 0.88836 0.90481 0.91553 0.93437 0.95378 0.96412 0.96778 0.97325 0.97846 0.99797 1.00055 1.00844 1.01863 1.03661 1.03956 1.04242 1.05806 1.06738 1.09021 1.10563 1.12548 1.12957 1.13726 1.15003 1.15602 1.16379 1.17777 1.19996 1.23313 1.25985 1.26439 1.27506 1.31140 1.32791 1.35459 1.36024 1.43029 1.48297 1.52696 1.71260 1.72559 1.83828 22.24782 22.47420 22.48084 22.51347 22.56708 22.58553 22.59430 22.60096 22.63178 22.64258 22.65190 22.65406 22.69276 22.71415 22.76178 22.79476 31.51097 41.51688 41.51968 41.57502 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 O O O N 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 -0.320777 -0.448070 -0.421980 -0.339648 -0.128006 -0.427310 -0.025788 -0.299240 0.229696 -0.718763 -0.659397 0.182055 0.335246 -0.350657 0.064383 -0.389681 -0.393898 -0.356641 -0.236580 -0.266555 0.213509 0.217984 0.232858 0.188630 0.251809 0.239728 0.227703 0.208016 0.218060 0.223023 0.222115 0.201739 0.216310 0.254456 0.350080 0.257528 0.248920 0.186545 0.230912 0.229599 0.352089 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.320777 -0.097990 -0.069891 -0.087839 0.085503 0.023532 0.162842 0.168190 0.229696 -0.069665 -0.019233 0.182055 0.335246 -0.096201 0.064383 -0.132153 -0.144978 -0.170095 -0.005669 -0.036956 0.00000 2.31638953e-01 -1.68626666e-01 7.96738829e-01 2.34156650e+02 8.01872175e+00 1.85946510e+02 -3.11256514e+01 3.70743451e+01 1.67385927e+02 -10.0495 -1.2763 -0.0005 -0.0003 0.0003 8.3090 9.1131 18.8933 22.1471 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.5556 18.0613 21.9098 46.1006 82.6766 89.6083 99.4908 117.6549 151.9972 166.1216 194.7041 199.3932 208.9233 222.5582 241.4082 263.8389 282.2473 314.1420 333.2066 370.2722 382.9864 415.1328 416.2377 420.1637 441.7191 454.5817 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