Gaussian 09 GINC-KIMIK2111 CBGUSER 000122500 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.1806999999999 0 1 AuxInfo=1/0/N:9,18,19,7,5,3,4,6,10,11,13,14,15,16,8,12,17,1,2/E:(2,3)(9,10)(11,12)(18,19)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:45OOCCCCCC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s8;;s10s12;s11s12;s12;s15;s1s2s16;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s9;s9;s9;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11615.inp" -scrdir="/scratch/" chk=000122500.chk nprocshared=8 mem=21GB #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 000122500 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 18 18 18 19 19 19 17 18 17 19 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 11 32 33 34 13 30 14 31 13 14 15 35 36 16 37 17 38 39 40 41 42 43 44 45 1.434 1.422 1.4315 1.4219 1.5297 1.5294 1.0968 1.0968 1.5302 1.0974 1.0975 1.5286 1.0969 1.0969 1.5073 1.0977 1.0977 1.5202 1.0962 1.0963 1.3869 1.387 1.0946 1.0948 1.0946 1.395 1.0863 1.395 1.0863 1.3949 1.3947 1.4545 1.0874 1.086 1.3526 1.088 1.5039 1.0867 1.0975 1.0934 1.0938 1.0943 1.0939 1.0946 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 10 7 7 7 32 32 33 8 8 13 8 8 14 13 13 14 10 10 12 11 11 12 12 12 16 15 15 17 1 1 1 2 2 16 1 1 1 40 40 41 2 2 2 43 43 44 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 11 11 32 33 34 33 34 34 13 30 30 14 31 31 14 15 15 12 35 35 12 36 36 16 37 37 17 38 38 2 16 39 16 39 39 40 41 42 41 42 42 43 44 45 44 45 45 112.2787 112.7791 111.324 109.6454 109.4726 109.6221 109.5149 107.1687 111.2664 109.4191 109.606 109.9703 109.7642 106.7061 111.3426 109.6441 109.5142 109.6455 109.4807 107.1177 111.6875 110.1115 110.104 109.5945 109.4569 105.7099 111.4834 109.846 109.8925 109.2307 109.0675 107.2187 119.4444 119.4159 121.1397 110.9968 111.0114 110.2622 108.3061 108.0801 108.0778 119.4318 121.1084 119.4597 119.4292 121.0829 119.4877 120.0072 119.9965 119.9963 119.9936 118.9536 121.0526 119.9985 117.3723 122.6178 125.7943 115.8876 118.3116 123.8964 120.9628 115.1343 110.9055 106.6032 109.0369 108.5181 109.787 111.9611 108.2003 110.8158 110.6241 108.3198 108.5381 110.2591 111.3642 111.1926 107.8036 110.6728 107.4967 108.1406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 17 17 17 19 19 19 17 17 17 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 26 26 27 27 5 5 5 28 28 28 29 29 29 6 6 11 11 6 6 10 10 8 8 30 30 8 8 31 31 14 14 15 15 13 13 15 15 13 13 14 14 12 12 37 37 15 15 15 38 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 17 17 17 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 2 16 39 40 41 42 1 16 39 43 44 45 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 11 10 11 10 11 32 33 34 32 33 34 32 33 34 13 30 13 30 14 31 14 31 12 35 12 35 12 36 12 36 10 35 10 35 11 36 11 36 16 37 16 37 17 38 17 38 1 2 39 1 2 39 -62.052 180.0 58.9551 -176.2162 65.1651 -57.4434 -176.7765 -59.9995 62.6601 74.5507 -49.3837 -167.7589 178.6285 -59.6491 57.0391 -59.8964 61.826 178.5141 57.4047 179.127 -64.1848 -178.6391 59.845 -57.418 59.8722 -61.6437 -178.9067 -57.4399 -178.9559 63.7812 178.5341 -59.4624 56.7109 57.1329 179.1364 -64.6903 -59.9686 62.0349 178.2082 178.6117 -60.1654 57.5632 -59.8731 61.3498 179.0783 57.3711 178.594 -63.6775 -89.9895 89.9575 147.71 -32.343 32.206 -147.847 60.1772 -60.3408 179.9149 -61.4034 178.0786 58.3344 -178.294 61.188 -58.5563 179.9605 0.1008 0.0144 -179.8453 -179.9559 0.197 -0.0098 -179.857 -0.0142 -179.8958 179.8479 -0.0337 0.005 -178.7938 179.8546 1.0558 0.0096 179.8887 -179.9979 -0.1188 -0.005 178.7285 -179.9975 -1.264 160.0047 -19.0416 -20.0028 160.951 -179.5147 -0.4833 -0.4894 178.542 -118.1544 122.3369 1.0044 62.763 -56.7457 -178.0781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 10583 LenP2D= 32876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.10D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00236 0.00368 0.00373 0.00379 0.00392 0.00497 0.00694 0.00909 0.01246 0.01307 0.01392 0.01601 0.01650 0.01923 0.02136 0.02155 0.02173 0.02176 0.02210 0.02216 0.02242 0.02348 0.02672 0.03476 0.03482 0.03521 0.03555 0.04106 0.04803 0.04824 0.04831 0.04875 0.05488 0.05545 0.05617 0.06757 0.07926 0.08311 0.08439 0.08450 0.08461 0.09181 0.09763 0.10000 0.10166 0.10580 0.10705 0.12224 0.12273 0.12285 0.12292 0.12858 0.14477 0.15904 0.15989 0.15995 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16034 0.16069 0.16125 0.16238 0.18868 0.19839 0.21782 0.21889 0.21905 0.21920 0.21971 0.21999 0.22068 0.22737 0.23010 0.23600 0.24789 0.24897 0.25034 0.25459 0.28942 0.29467 0.29536 0.29793 0.30587 0.31655 0.32127 0.33839 0.33924 0.33956 0.33965 0.33978 0.33993 0.34028 0.34035 0.34043 0.34089 0.34101 0.34245 0.34260 0.34282 0.34295 0.34321 0.34332 0.34387 0.34416 0.34821 0.35087 0.35142 0.35222 0.35245 0.35272 0.36110 0.36960 0.37987 0.39275 0.40860 0.42166 0.42255 0.43292 0.46414 0.47081 0.47575 0.49397 0.54929 RFO step: Lambda=-1.43814913D-08. 1 2 0.00063014 0.00000018 0.00000011 0.00000002 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 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 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 2.71005 2.78141 2.81753 2.76694 2.91903 2.92026 2.09835 2.09856 2.93828 2.09507 2.09549 2.92171 2.09781 2.09788 2.87267 2.09521 2.09308 2.91783 2.09619 2.09617 2.67849 2.68773 2.09097 2.09091 2.08929 2.66540 2.07317 2.65773 2.07400 2.68782 2.69290 2.78830 2.07411 2.07042 2.57606 2.08254 2.83721 2.07192 2.11815 2.07973 2.08548 2.09874 2.09481 2.10138 2.08113 1.98357 1.96921 1.97619 1.90769 1.90725 1.90752 1.90764 1.85353 1.96825 1.91594 1.91358 1.90369 1.90425 1.85460 1.97688 1.90904 1.90870 1.90577 1.90575 1.85364 1.96937 1.89174 1.89769 1.91931 1.91938 1.86306 1.97179 1.90495 1.90495 1.91195 1.91212 1.85436 2.12033 2.10737 2.05515 1.93683 1.93707 1.94674 1.87773 1.88140 1.88128 2.11198 2.08274 2.08846 2.11975 2.07882 2.08460 2.05325 2.07885 2.15107 2.11694 2.08773 2.07849 2.10930 2.08283 2.09102 2.22174 2.00674 2.05466 2.14692 2.14149 1.99396 1.86447 1.88414 1.94634 1.93785 1.87637 1.95318 1.84221 1.93269 1.93490 1.92768 1.91285 1.91263 1.94934 1.94617 1.84946 1.90002 1.90924 1.90871 -1.11290 3.08499 0.93260 -3.08592 1.11083 -1.01602 2.86157 -1.37137 0.77041 1.12367 -1.00656 -3.08185 3.13570 -1.02096 1.01017 -1.01659 1.10993 3.14106 1.00498 3.13150 -1.12055 3.13945 1.00935 -1.01392 1.00846 -1.12164 3.13828 -1.01324 3.13985 1.11659 -3.13183 -1.00187 1.01709 1.01794 -3.13529 -1.11633 -1.00103 1.12893 -3.13530 3.14015 -1.01143 1.00833 -1.01111 1.12049 3.14025 1.00869 3.14028 -1.12314 -1.74014 1.37276 2.42868 -0.74160 0.38190 -2.78838 1.04121 -1.04580 3.13930 -1.08646 3.10972 1.01163 -3.11417 1.08201 -1.01609 3.11256 -0.03407 -0.00117 3.13538 -3.11257 0.03675 0.00138 -3.13248 0.00036 3.13536 -3.13618 -0.00118 -0.00077 -3.13477 3.13307 -0.00093 0.00029 -3.13475 3.13524 0.00021 -0.00008 3.13388 -3.13474 -0.00078 -3.13825 -0.00750 -0.00369 3.12706 -3.09976 -0.00399 0.05293 -3.13448 -2.35250 1.89247 -0.20427 0.83138 -1.20683 2.97961 -0.00003 -0.00005 0.00003 -0.00004 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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 0.00000 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 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00009 -0.00001 -0.00007 -0.00007 -0.00007 -0.00010 -0.00010 -0.00013 -0.00037 -0.00040 -0.00040 -0.00011 -0.00007 -0.00009 -0.00009 -0.00005 -0.00007 -0.00008 -0.00004 -0.00006 0.00023 0.00022 0.00022 0.00021 0.00021 0.00020 0.00020 0.00019 0.00019 -0.00004 -0.00008 -0.00004 -0.00005 -0.00009 -0.00006 -0.00006 -0.00010 -0.00006 -0.00010 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 0.00111 0.00100 0.00110 0.00100 0.00112 0.00102 0.00005 0.00005 0.00006 0.00004 0.00004 0.00005 0.00004 0.00004 0.00004 -0.00007 -0.00008 0.00003 0.00002 0.00012 0.00007 0.00002 -0.00002 -0.00005 -0.00001 -0.00005 0.00000 -0.00004 -0.00001 0.00000 0.00004 0.00003 -0.00002 0.00008 0.00003 0.00002 -0.00002 -0.00003 -0.00007 -0.00043 -0.00035 -0.00038 -0.00031 0.00004 -0.00004 -0.00004 -0.00012 -0.00010 -0.00007 0.00000 -0.00003 0.00000 0.00007 -0.00006 -0.00006 0.00006 -0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 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0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00001 0.00007 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00009 0.00007 0.00002 -0.00004 -0.00004 0.00007 0.00006 0.00007 0.00006 -0.00005 -0.00005 -0.00008 0.00008 0.00007 0.00004 -0.00007 -0.00007 -0.00005 0.00005 0.00010 -0.00005 -0.00013 -0.00014 -0.00012 -0.00019 -0.00018 -0.00014 -0.00062 -0.00064 -0.00064 -0.00004 -0.00002 -0.00006 -0.00004 -0.00003 -0.00006 -0.00005 -0.00003 -0.00007 0.00020 0.00022 0.00021 0.00022 0.00024 0.00023 0.00021 0.00023 0.00022 -0.00010 -0.00009 -0.00008 -0.00009 -0.00008 -0.00007 -0.00011 -0.00010 -0.00008 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 0.00004 0.00003 0.00003 0.00078 0.00084 0.00075 0.00080 0.00078 0.00084 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00001 0.00001 -0.00005 -0.00004 -0.00002 0.00001 0.00003 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00006 0.00006 -0.00001 -0.00002 -0.00008 -0.00006 0.00000 0.00001 -0.00017 -0.00024 -0.00025 -0.00031 -0.00006 -0.00003 0.00000 0.00004 0.00027 0.00036 0.00040 0.00025 0.00033 0.00037 2.70994 2.78122 2.81769 2.76678 2.91904 2.92025 2.09835 2.09857 2.93825 2.09508 2.09549 2.92171 2.09781 2.09789 2.87269 2.09521 2.09308 2.91783 2.09619 2.09617 2.67851 2.68773 2.09097 2.09091 2.08929 2.66538 2.07317 2.65774 2.07400 2.68784 2.69289 2.78829 2.07411 2.07042 2.57605 2.08254 2.83720 2.07192 2.11816 2.07974 2.08550 2.09877 2.09484 2.10141 2.08114 1.98364 1.96922 1.97619 1.90767 1.90725 1.90753 1.90765 1.85354 1.96825 1.91592 1.91356 1.90372 1.90428 1.85459 1.97687 1.90904 1.90870 1.90577 1.90576 1.85364 1.96937 1.89177 1.89771 1.91930 1.91935 1.86305 1.97179 1.90495 1.90495 1.91194 1.91213 1.85436 2.12031 2.10740 2.05514 1.93683 1.93707 1.94674 1.87773 1.88140 1.88129 2.11198 2.08274 2.08845 2.11975 2.07883 2.08458 2.05326 2.07885 2.15106 2.11694 2.08773 2.07849 2.10930 2.08285 2.09101 2.22172 2.00676 2.05466 2.14692 2.14151 1.99394 1.86439 1.88421 1.94636 1.93781 1.87633 1.95325 1.84226 1.93275 1.93496 1.92763 1.91279 1.91254 1.94942 1.94624 1.84950 1.89995 1.90917 1.90865 -1.11285 3.08510 0.93256 -3.08604 1.11069 -1.01614 2.86139 -1.37155 0.77027 1.12305 -1.00719 -3.08248 3.13567 -1.02099 1.01011 -1.01663 1.10990 3.14100 1.00493 3.13147 -1.12062 3.13965 1.00957 -1.01370 1.00868 -1.12140 3.13851 -1.01302 3.14008 1.11681 -3.13193 -1.00196 1.01701 1.01785 -3.13537 -1.11640 -1.00114 1.12883 -3.13538 3.14019 -1.01140 1.00836 -1.01108 1.12051 3.14027 1.00872 3.14031 -1.12311 -1.73936 1.37360 2.42943 -0.74080 0.38269 -2.78754 1.04126 -1.04575 3.13934 -1.08641 3.10977 1.01168 -3.11412 1.08206 -1.01604 3.11257 -0.03406 -0.00121 3.13535 -3.11259 0.03677 0.00141 -3.13242 0.00036 3.13536 -3.13619 -0.00118 -0.00074 -3.13475 3.13307 -0.00095 0.00035 -3.13469 3.13523 0.00019 -0.00016 3.13382 -3.13475 -0.00077 -3.13842 -0.00774 -0.00393 3.12675 -3.09983 -0.00403 0.05294 -3.13445 -2.35222 1.89283 -0.20388 0.83163 -1.20650 2.97998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000006 0.002534 0.000630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.122174e-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 R43 R44 R45 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 18 18 18 19 19 19 17 18 17 19 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 11 32 33 34 13 30 14 31 13 14 15 35 36 16 37 17 38 39 40 41 42 43 44 45 1.4341 1.4719 1.491 1.4642 1.5447 1.5453 1.1104 1.1105 1.5549 1.1087 1.1089 1.5461 1.1101 1.1102 1.5202 1.1087 1.1076 1.544 1.1093 1.1092 1.4174 1.4223 1.1065 1.1065 1.1056 1.4105 1.0971 1.4064 1.0975 1.4223 1.425 1.4755 1.0976 1.0956 1.3632 1.102 1.5014 1.0964 1.1209 1.1005 1.1036 1.1106 1.1085 1.112 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 10 7 7 7 32 32 33 8 8 13 8 8 14 13 13 14 10 10 12 11 11 12 12 12 16 15 15 17 1 1 1 2 2 16 1 1 1 40 40 41 2 2 2 43 43 44 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 11 11 32 33 34 33 34 34 13 30 30 14 31 31 14 15 15 12 35 35 12 36 36 16 37 37 17 38 38 2 16 39 16 39 39 40 41 42 41 42 42 43 44 45 44 45 45 113.65 112.8272 113.2271 109.3028 109.2772 109.293 109.2999 106.1997 112.7726 109.7756 109.64 109.0737 109.1055 106.2609 113.2671 109.3797 109.3604 109.1928 109.1914 106.2059 112.8364 108.3885 108.7298 109.9684 109.9723 106.7453 112.9754 109.1455 109.1458 109.5465 109.5565 106.2472 121.4858 120.7435 117.7512 110.9719 110.9861 111.5402 107.586 107.7963 107.7892 121.0074 119.3321 119.6599 121.4525 119.1076 119.4385 117.6427 119.1091 123.247 121.2919 119.6182 119.0888 120.8542 119.3375 119.8069 127.2961 114.978 117.7231 123.0097 122.6984 114.2453 106.8265 107.9534 111.5169 111.0305 107.5083 111.9088 105.5507 110.7348 110.8614 110.448 109.598 109.5855 111.6891 111.5073 105.9662 108.8629 109.3913 109.3608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 17 17 17 19 19 19 17 17 17 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 26 26 27 27 5 5 5 28 28 28 29 29 29 6 6 11 11 6 6 10 10 8 8 30 30 8 8 31 31 14 14 15 15 13 13 15 15 13 13 14 14 12 12 37 37 15 15 15 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 17 17 17 18 18 18 17 17 17 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 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AuxInfo=1/0/N:9,18,19,7,5,3,4,6,10,11,13,14,15,16,8,12,17,1,2/E:(2,3)(9,10)(11,12)(18,19)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:45OOCCCCCC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s8;;s10s12;s11s12;s12;s15;s1s2s16;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s9;s9;s9;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348946 0.000000 11.272040 10.928252 0.000000 9.779862 9.393120 1.544684 0.000000 12.169128 11.584230 1.545334 2.580097 0.000000 9.020209 8.960084 2.581281 1.554870 3.967269 0.000000 13.645947 13.118350 2.581874 3.963758 1.546101 5.163128 0.000000 7.542197 7.486573 3.937593 2.561862 5.141821 1.520151 6.485174 0.000000 14.618557 13.903843 3.960543 5.156560 2.576467 6.506773 1.544049 7.718263 0.000000 7.238969 7.104508 4.853971 3.507157 5.999816 2.563314 7.343820 1.417398 8.540663 0.000000 6.633622 6.659630 4.705298 3.314327 5.767048 2.558177 7.148455 1.422288 8.293544 2.430906 0.000000 4.818599 4.748113 6.685806 5.183287 7.677228 4.399209 9.135604 2.879397 10.209532 2.469098 2.462597 0.000000 5.991727 5.835245 6.152215 4.715201 7.204552 3.860898 8.613898 2.461341 9.736915 1.410466 2.806705 1.422335 0.000000 5.249891 5.290418 6.034190 4.573125 7.010088 3.857983 8.445700 2.467468 9.518467 2.816658 1.406412 1.425024 2.436079 0.000000 3.546885 3.460164 8.132073 6.613645 9.061823 5.874022 10.544987 4.354174 11.562678 3.804559 3.833234 1.475506 2.498408 2.552125 0.000000 2.374485 2.466542 9.004423 7.487880 9.874177 6.811714 11.367003 5.314786 12.333816 5.005363 4.488220 2.544200 3.791592 3.084649 1.363191 0.000000 1.434098 1.490975 10.457705 8.929792 11.289913 8.271644 12.797884 6.762713 13.724294 6.320920 5.986748 3.920807 5.006978 4.584672 2.518419 1.501387 0.000000 1.471858 2.861097 12.703580 11.199880 13.582327 10.445418 15.071104 8.953814 16.021124 8.559379 8.088478 6.171150 7.255042 6.698330 4.807993 3.726886 2.432381 0.000000 3.658908 1.464203 10.733416 9.198852 11.286908 8.904517 12.832488 7.462603 13.539709 6.922687 6.837608 4.826250 5.660444 5.562391 3.631653 3.128002 2.461863 4.075950 0.000000 11.736213 11.441274 1.110399 2.180137 2.180581 2.808984 2.809579 4.227342 4.249577 4.913705 5.238338 7.023147 6.288028 6.544076 8.473275 9.458370 10.891322 13.148750 11.195267 0.000000 11.434048 11.271586 1.110512 2.179890 2.180754 2.803360 2.811876 4.217691 4.250292 5.316857 4.804124 7.007668 6.602911 6.195262 8.467681 9.254743 10.740505 12.890348 11.212608 1.776024 0.000000 9.765490 9.168185 2.184952 1.108665 2.820235 2.184811 4.261630 2.793686 5.286292 3.331265 3.683409 5.092919 4.468389 4.737429 6.451616 7.412497 8.784596 11.136762 8.807306 2.538476 3.098718 0.000000 9.405532 8.958455 2.183370 1.108887 2.813372 2.185389 4.257489 2.786745 5.279255 3.907462 3.041982 5.077242 4.907079 4.248954 6.449354 7.155759 8.601382 10.835560 8.831025 3.097842 2.540357 1.774050 0.000000 12.165624 11.408843 2.181493 2.809570 1.110115 4.260304 2.179743 5.268717 2.802926 5.907558 5.993229 7.624613 7.054417 7.125289 8.952464 9.824695 11.183119 13.538539 10.975828 2.538302 3.097116 2.594083 3.134676 0.000000 11.877753 11.242521 2.181270 2.811330 1.110152 4.257810 2.179751 5.263098 2.801825 6.249010 5.620335 7.613336 7.339047 6.809354 8.950356 9.632217 11.039791 13.291141 10.997479 3.096809 2.536226 3.146847 2.588393 1.775582 0.000000 9.243962 9.392836 2.789917 2.175909 4.232265 1.108736 5.257366 2.165946 6.661581 3.378947 2.756209 4.896157 4.566253 4.125888 6.351949 7.160011 8.647001 10.693907 9.491534 3.115890 2.552989 3.090077 2.530596 4.773238 4.427055 0.000000 9.598161 9.580891 2.801769 2.179547 4.245785 1.107608 5.272018 2.165148 6.677305 2.678149 3.443737 4.899975 4.077346 4.617619 6.341373 7.404620 8.816768 10.986779 9.456828 2.572475 3.121574 2.529613 3.092743 4.443463 4.782833 1.778689 0.000000 14.028211 13.544621 2.808339 4.248737 2.178490 5.278073 1.109255 6.661986 2.181881 7.379979 7.507050 9.381679 8.707734 8.813928 10.806517 11.726160 13.150727 15.444496 13.216863 2.578958 3.134227 4.449353 4.788168 2.532954 3.093475 5.435616 5.151430 0.000000 13.778862 13.404690 2.806947 4.249091 2.178486 5.274764 1.109244 6.656514 2.182001 7.654936 7.212134 9.371804 8.938943 8.559951 10.804152 11.564919 13.028658 15.227670 13.234775 3.128440 2.579900 4.792092 4.449442 3.093449 2.533987 5.132875 5.445222 1.774649 0.000000 8.141595 7.966179 4.790319 3.648543 5.941052 2.769974 7.183147 2.176252 8.398439 1.097073 3.428678 3.457018 2.173576 3.913695 4.671495 5.945502 7.179681 9.407708 7.666249 4.610135 5.359742 3.322525 4.307706 5.755883 6.373724 3.685100 2.448477 7.060832 7.571653 0.000000 7.166998 7.253378 4.512385 3.306546 5.509997 2.755591 6.817529 2.178557 7.940077 3.426771 1.097511 3.451538 3.904180 2.167903 4.717039 5.160892 6.653810 8.637021 7.534221 5.203698 4.405522 3.927379 2.792604 5.908433 5.221753 2.592504 3.784121 7.290959 6.745917 4.337996 0.000000 14.656553 13.799252 4.283068 5.313684 2.842104 6.725925 2.198039 7.842212 1.106493 8.515144 8.491673 10.210781 9.666399 9.643868 11.518265 12.335365 13.677843 16.025061 13.322570 4.473649 4.814525 5.209546 5.496524 2.615483 3.162050 7.051641 6.838949 2.548739 3.108311 8.305936 8.259473 0.000000 14.419903 13.664744 4.283808 5.316444 2.844357 6.725365 2.198196 7.840056 1.106463 8.758541 8.233257 10.204703 9.879298 9.413885 11.519239 12.184564 13.563216 15.818274 13.344220 4.814456 4.472430 5.509708 5.205193 3.167147 2.616805 6.821266 7.065905 3.108281 2.547412 8.749260 7.782206 1.785608 0.000000 15.651469 14.984544 4.780192 6.096640 3.540022 7.360049 2.204538 8.646622 1.105604 9.474858 9.251127 11.215780 10.712435 10.512437 12.590308 13.373097 14.777469 17.063947 14.633566 4.936974 4.939342 6.274880 6.269877 3.818812 3.819113 7.438561 7.453932 2.529282 2.531039 9.283397 8.867170 1.787310 1.787205 0.000000 6.090068 5.865637 6.945295 5.558263 7.965839 4.735572 9.352579 3.450144 10.451627 2.173539 3.904247 2.178445 1.097573 3.432805 2.694020 4.057025 5.021393 7.211655 5.538500 6.964055 7.473825 5.171026 5.844329 7.710044 8.175905 5.502224 4.766636 9.362697 9.748919 2.495795 5.001716 10.297606 10.654930 11.419401 0.000000 4.725866 4.870156 6.748513 5.333656 7.640831 4.722844 9.065001 3.451535 10.076854 3.912137 2.165248 2.187059 3.435315 1.095617 2.792982 2.804286 4.254498 6.189269 5.370108 7.363661 6.812491 5.574753 4.829228 7.817197 7.303555 4.832522 5.568999 9.528632 9.111569 5.009187 2.482628 10.251146 9.865355 11.073124 4.347267 0.000000 3.853503 3.657438 8.656646 7.153603 9.591959 6.393282 11.065921 4.899379 12.084430 4.053144 4.645391 2.182856 2.644061 3.494141 1.102032 2.114351 2.709294 4.887910 3.565945 8.885902 9.076438 6.867990 7.117565 9.389680 9.573269 6.972740 6.704016 11.242248 11.395323 4.722566 5.615839 11.965427 12.113420 13.107897 2.367451 3.871101 0.000000 2.598503 2.851174 8.818484 7.338010 9.654764 6.717960 11.128191 5.293941 12.073959 5.278129 4.228412 2.860598 4.257669 2.860673 2.162231 1.096412 2.192770 4.029346 3.716783 9.376075 8.970866 7.388920 6.872431 9.700297 9.312664 6.936309 7.437725 11.571536 11.248234 6.307124 4.691994 12.151106 11.845037 13.104788 4.750470 2.211896 3.113655 0.000000 2.119468 2.117761 10.786667 9.258305 11.656549 8.543005 13.160850 7.023258 14.113938 6.365016 6.447399 4.147653 4.976525 5.088929 2.673522 2.183206 1.120877 2.676254 2.575912 11.120095 11.134574 9.027504 9.049876 11.482501 11.499898 8.999778 8.963969 13.431527 13.445876 7.099929 7.236031 14.011800 14.029010 15.163019 4.748220 4.968541 2.391170 3.122353 0.000000 2.060608 3.830338 13.252752 11.780622 14.177092 10.962168 15.638559 9.503376 16.623874 9.199944 8.572325 6.823965 7.949795 7.218877 5.551047 4.432543 3.334217 1.100548 5.126691 13.714182 13.357555 11.804501 11.393889 14.205376 13.864693 11.111589 11.520591 16.027961 15.726346 10.073882 9.036588 16.688731 16.400749 17.648708 7.971691 6.627938 5.718801 4.557919 3.653832 0.000000 2.129421 2.553714 13.066082 11.547264 13.840868 10.922098 15.351470 9.430773 16.215512 9.057359 8.529112 6.634670 7.747289 7.127582 5.258373 4.117588 2.744148 1.103589 3.713800 13.560904 13.293990 11.433169 11.119481 13.753194 13.493736 11.213904 11.512845 15.770908 15.544906 9.919078 9.050076 16.181815 15.963797 17.278001 7.709590 6.569803 5.351041 4.358917 3.071826 1.810453 0.000000 2.136361 3.291160 12.981917 11.472145 13.902098 10.660640 15.391532 9.153004 16.373080 8.597536 8.433564 6.325022 7.243271 7.053871 4.904675 4.062706 2.707939 1.110606 4.218660 13.343870 13.220105 11.345535 11.204946 13.806677 13.690419 10.972534 11.103193 15.694240 15.591522 9.353799 9.088177 16.333285 16.237333 17.413948 7.038030 6.698467 4.739507 4.606497 2.469273 1.806820 1.809160 0.000000 4.124807 2.138321 9.688169 8.160687 10.213199 7.937197 11.758385 6.532709 12.457459 6.005338 5.978243 4.057898 4.817895 4.790680 3.084715 2.886970 2.781939 4.836419 1.108525 10.147624 10.205305 7.732816 7.809621 9.879975 9.943186 8.574343 8.492013 12.135361 12.186811 6.739590 6.701744 12.226880 12.282029 13.551156 4.763314 4.724853 3.101421 3.463739 2.946621 5.853083 4.618211 4.995988 0.000000 3.920638 2.138759 11.229077 9.694845 11.838734 9.316462 13.377063 7.856763 14.123383 7.136468 7.379208 5.161321 5.807516 6.110238 3.878571 3.586169 2.728041 4.114873 1.112000 11.597282 11.749455 9.245403 9.437602 11.480115 11.637627 9.953753 9.758351 13.683195 13.815402 7.774179 8.173853 13.865174 14.000155 15.209832 5.477712 6.048222 3.492670 4.384795 2.360536 5.213434 3.842862 3.960102 1.806221 0.000000 4.388169 2.060054 11.337684 9.824045 11.770289 9.664603 13.314000 8.269268 13.917984 7.800035 7.600505 5.756524 6.600270 6.368713 4.651364 4.069678 3.378752 4.619373 1.101286 11.852877 11.835974 9.404571 9.383984 11.427115 11.413732 10.257377 10.264020 13.750935 13.739927 8.542698 8.221146 13.669573 13.662333 15.020497 6.512857 6.099032 4.642887 4.483303 3.582366 5.627290 4.012097 4.849298 1.803417 1.805919 0.000000 0.9864081 0.0805951 0.0783526 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= 219 221 222 222 222 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 10420 LenP2D= 32265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.28D-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= 222 222 222 222 222 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -812.295568895985 -812.436276699834 -0.140707803849 -812.687629928760 -0.251353228927 -812.693389783670 -0.005759854909 -812.699114960009 -0.005725176339 -812.699528939620 -0.000413979611 -812.699570341092 -0.000041401472 -812.699573718946 -0.000003377854 -812.700001696694 -0.000427977748 -812.700001949017 -0.000000252323 -812.700001890509 0.000000058508 -812.700002075303 -0.000000184794 -812.700002077899 -0.000000002596 -812.700002078238 -0.000000000339 -812.700002078302 -0.000000000065 -812.700002078295 0.000000000007 -812.700002078 16 8.097242266295e+02 -4.521955643919e+03 1.584459523090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654958. IVT= 197720 IEndB= 197720 NGot= 2818572288 MDV= 2386091663 LenX= 2386091663 LenY= 2386032658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.34887203e-01 -1.03385907e-01 -8.37882586e-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 8 8 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 0.020371995 -0.002497928 0.006518604 -0.026723916 -0.011121473 0.019280253 -0.004635704 -0.009188037 -0.001531426 0.005782319 0.005712654 0.001292708 0.004026787 0.009891906 0.002199075 -0.005382116 0.002913005 -0.000666279 -0.001549010 -0.005465884 -0.001106649 0.033870732 0.010261892 0.004454394 0.006945848 -0.000841847 0.000580013 -0.008476218 -0.000728670 -0.014142310 -0.013028800 -0.005593270 0.009796997 -0.019925287 -0.003939447 0.000183398 0.005852521 0.004267601 -0.012697444 0.011077745 -0.001827029 0.018284297 -0.008120296 -0.002165484 -0.003172329 -0.003027828 0.008826260 -0.002329366 0.024094588 0.017972567 0.012183352 -0.020823225 -0.002098671 0.004930081 0.003117771 -0.015852596 -0.008321882 0.002565260 0.005672911 -0.004878975 0.001667060 0.004030144 0.006766498 -0.002342504 -0.002616816 -0.006123575 -0.002875239 -0.004441999 0.004387770 -0.001153329 -0.004036797 -0.006670709 -0.002541756 -0.005619778 0.004853651 0.002535483 0.000593351 0.006631345 0.004082487 0.002683289 -0.005390620 0.001727811 0.006346461 -0.004637370 0.000140989 0.004973947 0.006338907 0.005591013 0.002218866 -0.003718584 0.004398782 0.000845879 0.005332693 -0.000464750 -0.004284745 -0.006112162 -0.001741269 -0.005402400 0.004518142 0.008049343 -0.001602362 0.000723445 -0.005486528 0.000056600 -0.004682808 -0.007845653 -0.000730384 0.001789345 -0.003903016 0.002257909 -0.008014729 -0.000507102 -0.003622806 0.006456381 -0.003148303 0.003831018 -0.014482841 0.000072336 0.004432346 0.004673998 -0.004187850 -0.007261065 -0.001854871 -0.006149270 0.002136437 -0.010184091 0.009812523 0.001760523 -0.001943366 0.002785875 0.004129983 -0.010429353 -0.004530300 -0.004876062 0.000916394 0.033870732 0.008131382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -812.719291129587 -812.719309501050 -0.000018371463 -812.719309531968 -0.000000030918 -812.719309556051 -0.000000024083 -812.719309569383 -0.000000013332 -812.719309571226 -0.000000001843 -812.719309571288 -0.000000000062 -812.719309571268 0.000000000020 -812.719309571 8 8.084260065966e+02 -4.466971139729e+03 1.557795745201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654958. IVT= 197720 IEndB= 197720 NGot= 2818572288 MDV= 2386091663 LenX= 2386091663 LenY= 2386032658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764496 -18.759307 -9.994318 -9.933200 -9.928995 -9.914937 -9.912671 -9.910553 -9.904830 -9.903777 -9.902562 -9.902495 -9.900606 -9.896718 -9.891139 -9.888019 -9.887587 -9.885930 -9.878669 -0.959171 -0.902808 -0.781442 -0.735947 -0.721562 -0.700566 -0.675872 -0.673236 -0.647918 -0.623933 -0.610192 -0.583084 -0.556122 -0.550440 -0.528104 -0.515126 -0.511373 -0.502294 -0.460204 -0.439813 -0.435959 -0.429606 -0.421953 -0.405845 -0.402652 -0.385700 -0.383567 -0.379999 -0.375995 -0.370518 -0.369632 -0.365731 -0.354273 -0.351783 -0.344362 -0.339982 -0.324695 -0.322534 -0.309424 -0.307704 -0.296565 -0.291932 -0.281793 -0.280030 -0.277494 -0.273002 -0.270087 -0.266076 -0.254567 -0.225220 -0.214677 -0.208653 -0.192426 -0.066807 -0.036352 0.011272 0.057072 0.080669 0.084455 0.085271 0.089637 0.097598 0.098800 0.103027 0.108572 0.110931 0.112635 0.119139 0.133819 0.137238 0.142361 0.146966 0.151853 0.152898 0.158088 0.160434 0.165865 0.166409 0.170197 0.177651 0.177847 0.180681 0.183938 0.187667 0.191698 0.194610 0.195351 0.199800 0.216437 0.220173 0.221678 0.228567 0.231131 0.235300 0.245077 0.245729 0.251082 0.257962 0.267017 0.270402 0.272537 0.278904 0.280466 0.285624 0.289602 0.297978 0.305560 0.309963 0.312313 0.319163 0.326766 0.327425 0.333686 0.339936 0.346116 0.351286 0.355534 0.361570 0.367044 0.376098 0.378841 0.390355 0.399581 0.402791 0.410478 0.417050 0.423023 0.427346 0.433124 0.439895 0.448140 0.450798 0.467647 0.470936 0.482984 0.487211 0.493836 0.512366 0.520748 0.529701 0.536657 0.544808 0.560038 0.574099 0.596852 0.634991 0.644574 0.664462 0.677932 0.686625 0.714913 0.726203 0.745903 0.754817 0.779765 0.792367 0.817709 0.848231 0.853391 0.885631 0.890464 0.903354 0.909296 0.911756 0.942410 0.946528 0.953933 0.972624 0.988733 0.991047 1.004044 1.009798 1.012469 1.036445 1.044579 1.046709 1.051293 1.064089 1.081389 1.085313 1.088246 1.090620 1.102722 1.111673 1.115388 1.139275 1.149978 1.160988 1.174670 1.183545 1.190495 1.199739 1.227679 1.258413 1.279618 1.308546 1.358627 1.375137 1.396481 1.454969 1.490752 1.515347 1.657287 1.786243 22.328720 22.463345 22.498467 22.520502 22.530189 22.556011 22.579537 22.582702 22.608963 22.636198 22.657292 22.670188 22.684638 22.688304 22.739655 22.753028 22.793889 41.513164 41.559577 29.117369 29.117991 15.960772 15.958886 15.958535 15.955038 15.955522 15.954570 15.954456 15.954235 15.954417 15.954527 15.953989 15.956797 15.958125 15.958144 15.958978 15.958265 15.957735 2.390646 2.640506 1.479219 1.456674 1.428318 1.471681 1.521444 1.597639 1.537775 1.549465 1.637483 1.510387 1.615278 1.411769 1.517825 1.338323 1.208116 1.260744 1.270212 1.536287 1.206686 1.354380 0.937418 1.308886 1.155305 1.074319 1.141006 1.155724 1.075973 1.178906 1.231741 1.292384 1.188363 1.307530 1.109425 1.144149 1.108412 1.195776 1.380058 1.155293 1.241867 1.294056 1.241233 1.129908 1.742541 1.020327 1.570888 2.153266 1.328459 1.133035 2.261299 2.034540 1.481710 1.485882 1.364819 1.604400 1.786929 1.789105 1.150417 1.027162 1.038318 1.245893 1.089648 1.316521 1.302874 1.193570 1.269340 1.624020 1.120797 1.226925 1.227242 1.152431 1.160478 1.276783 1.155771 1.192329 1.392705 1.436283 1.197401 1.123839 1.252419 0.927968 1.114904 1.137739 1.366182 1.153925 1.119786 1.329535 1.621036 1.637706 1.298604 1.379310 1.338280 1.317971 1.519880 1.392621 1.616796 1.390640 1.627504 1.315044 1.304569 1.246648 1.370870 1.311505 1.241897 1.295382 1.219668 1.322419 1.615209 1.755998 1.717558 1.757687 1.606995 1.881130 1.665354 1.598260 1.801276 1.692335 1.695251 2.118420 1.642259 1.592806 1.958660 1.795811 1.807153 1.769772 1.674849 1.920659 2.314783 1.947950 1.957223 2.193213 1.842324 1.704939 1.733523 2.133121 2.420668 2.102909 1.970686 1.913406 1.893322 1.956822 2.264422 2.437128 2.353089 2.534792 3.006940 1.969913 2.138662 2.094055 1.821768 2.624050 2.522308 2.189381 2.547108 2.311938 2.590737 3.026221 2.919266 2.964075 2.793840 3.091401 2.773315 2.968602 2.878220 2.856596 3.015315 3.081970 2.770722 2.972082 2.725749 2.993062 2.843251 2.671485 2.914549 2.763110 2.768124 2.866166 2.537210 2.572461 2.700488 2.655499 2.700961 2.612811 2.831526 2.760865 2.654323 2.569818 2.547162 2.662078 2.842739 2.572185 2.780262 2.809469 2.662915 2.863645 2.797783 2.876784 2.776361 2.834215 2.853292 2.865959 5.240119 5.171499 57.408140 57.401815 57.411447 57.401572 57.391017 57.408281 57.408063 57.411459 57.404514 57.398913 57.393329 57.383556 57.372387 57.381693 57.399516 57.397536 57.380820 105.846407 105.846985 8.084260065966D+02 PT3824.400S 2017-08-27T14:44:36.000+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 42 43 44 45 O O 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 -0.242887 -0.229963 -0.370100 -0.400370 -0.367502 -0.583565 -0.368993 0.521948 -0.702639 -0.441196 -0.448934 0.504256 -0.430126 -0.410141 -0.358968 -0.187396 -0.098228 -0.520970 -0.517562 0.199495 0.197621 0.217425 0.216383 0.197045 0.195272 0.212441 0.210321 0.201462 0.201089 0.242911 0.243564 0.211913 0.212007 0.217680 0.236431 0.240799 0.227253 0.266127 0.182307 0.231160 0.241074 0.192118 0.230839 0.196255 0.232344 0.00000 -9.91494 -9.91267 -9.91055 -9.90483 -9.90378 -9.90256 -9.90249 -9.90061 -9.89672 -9.89114 -9.88802 -9.88759 -9.88593 -9.87867 -0.95917 -0.90281 -0.78144 -0.73595 -0.72156 -0.70057 -0.67587 -0.67324 -0.64792 -0.62393 -0.61019 -0.58308 -0.55612 -0.55044 -0.52810 -0.51513 -0.51137 -0.50229 -0.46020 -0.43981 -0.43596 -0.42961 -0.42195 -0.40584 -0.40265 -0.38570 -0.38357 -0.38000 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0.68662 0.71491 0.72620 0.74590 0.75482 0.77976 0.79237 0.81771 0.84823 0.85339 0.88563 0.89046 0.90335 0.90930 0.91176 0.94241 0.94653 0.95393 0.97262 0.98873 0.99105 1.00404 1.00980 1.01247 1.03644 1.04458 1.04671 1.05129 1.06409 1.08139 1.08531 1.08825 1.09062 1.10272 1.11167 1.11539 1.13927 1.14998 1.16099 1.17467 1.18355 1.19049 1.19974 1.22768 1.25841 1.27962 1.30855 1.35863 1.37514 1.39648 1.45497 1.49075 1.51535 1.65729 1.78624 22.32872 22.46334 22.49847 22.52050 22.53019 22.55601 22.57954 22.58270 22.60896 22.63620 22.65729 22.67019 22.68464 22.68830 22.73965 22.75303 22.79389 41.51316 41.55958 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76450 -18.75931 -9.99432 -9.93320 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13240 0.85933 0.94804 0.90497 0.96511 1.28381 1.16398 0.17405 0.45533 0.37548 1.13245 0.85932 0.94984 0.90442 1.29157 0.98816 1.11504 0.47359 0.21723 0.33292 1.17431 0.81423 0.72395 0.61810 0.86106 0.87744 0.91379 0.05907 0.12165 0.18950 1.17433 0.81420 0.72595 0.61785 0.85950 0.86580 0.92059 0.07014 0.11210 0.22714 1.17432 0.81423 0.72478 0.61343 0.86184 0.87319 0.91447 0.05452 0.12510 0.20075 1.17426 0.81415 0.72076 0.69282 0.86208 0.88162 0.93049 0.08514 0.14767 0.26087 1.17431 0.81428 0.72468 0.60637 0.85763 0.87502 0.91603 0.07745 0.11282 0.19667 1.17443 0.81394 0.75740 0.40549 0.90118 0.76356 0.90389 -0.13537 0.15048 -0.24193 1.17426 0.81436 0.72495 0.68433 0.90365 0.87904 0.91615 0.20436 0.16149 0.23293 1.17439 0.81401 0.74934 0.56760 0.91653 0.78261 0.91465 0.11988 0.25273 0.15072 1.17438 0.81399 0.74969 0.56225 0.91623 0.77714 0.92045 0.08950 0.23473 0.17168 1.17437 0.81396 0.75729 0.41878 0.90131 0.78906 0.91002 -0.11415 0.16293 -0.31405 1.17439 0.81400 0.75136 0.56010 0.91938 0.77243 0.91652 0.12097 0.23529 0.14901 1.17437 0.81398 0.74945 0.57153 0.91986 0.77507 0.91811 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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 -0.262506 -0.264551 -0.353083 -0.387599 -0.356639 -0.569866 -0.355267 0.506919 -0.695523 -0.442450 -0.410034 0.500476 -0.413456 -0.399262 -0.349547 -0.163859 -0.064394 -0.502751 -0.511284 0.189909 0.188598 0.210469 0.209175 0.189985 0.189606 0.206885 0.206798 0.194960 0.195223 0.232423 0.231427 0.210034 0.210263 0.215679 0.224032 0.227233 0.216166 0.253268 0.169776 0.231864 0.244079 0.193301 0.226401 0.193371 0.233748 0.00000 3.91677488e-01 -4.80524041e-02 -9.44639278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9955 -0.1221 -2.4010 2.6021 -104.6253 -120.8387 -110.9632 2.0949 12.9074 0.3923 7.5171 -8.6963 1.1792 2.0949 12.9074 0.3923 -154.5968 3.9334 -8.2872 -15.8845 25.9499 -57.9222 -17.3315 10.2383 -13.0935 -13.3403 -15498.5798 -1081.0949 -575.7371 -11.8178 142.1790 93.8137 26.1243 -28.7521 -7.9738 -3011.5686 -2814.8881 -271.1746 68.4186 25.9212 15.4166 0 -812.7193096 5.27E-9 1.241E-5 5.5887575,-6.4654968,0.8767394,1.5575296,9.5963275,0.2916766 C01 [X(C17H26O2)] 0.3916775 -0.0480524 -0.9446393 @ -0.000037671 -0.000022207 -0.000034936 -0.000009129 -0.000050401 -0.000026628 0.000003261 -0.000005811 -0.000001145 -0.000004189 0.000005998 -0.000002010 -0.000001195 0.000003606 0.000001064 0.000004589 -0.000003277 -0.000003003 0.000000228 -0.000001593 0.000001081 0.000007070 -0.000002125 0.000000024 0.000000658 0.000001426 0.000001063 -0.000011275 -0.000002908 -0.000004853 -0.000004319 0.000001892 -0.000003885 -0.000007041 -0.000006176 0.000003274 0.000009134 0.000003487 -0.000005944 0.000004876 0.000005412 0.000003055 0.000000864 -0.000000629 -0.000003097 0.000003692 -0.000001852 0.000002204 0.000013513 0.000057561 0.000022505 0.000064876 0.000009886 0.000019204 -0.000017127 0.000022434 0.000058710 -0.000001001 -0.000000787 -0.000003488 0.000001232 0.000004464 0.000000034 0.000000565 -0.000002938 -0.000000006 0.000001496 -0.000001321 0.000000588 0.000000451 -0.000002098 0.000000800 -0.000001838 -0.000000309 0.000002281 0.000000150 0.000002678 -0.000001263 -0.000001609 0.000000529 -0.000003063 0.000000582 0.000000555 -0.000001662 0.000000448 0.000003714 0.000000800 0.000001225 -0.000003000 -0.000003720 -0.000000225 0.000003374 -0.000000652 -0.000000525 -0.000001188 0.000002293 -0.000001238 0.000000680 0.000004288 0.000000309 0.000001411 0.000001949 -0.000001042 -0.000003795 -0.000002653 -0.000004520 0.000001024 -0.000001104 -0.000001220 -0.000001313 -0.000001413 0.000001935 0.000000244 0.000001362 -0.000003804 -0.000005750 -0.000004064 -0.000004603 0.000002170 -0.000000545 -0.000006947 -0.000002708 -0.000002330 -0.000007348 0.000000174 -0.000006103 0.000005525 -0.000001398 -0.000004810 -0.000001031 -0.000004235 -0.000007729 0.000002219 -0.000004902 0.000003529 236.1806999999999 AuxInfo=1/0/N:9,18,19,7,5,3,4,6,10,11,13,14,15,16,8,12,17,1,2/E:(2,3)(9,10)(11,12)(18,19)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:45OOCCCCCC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s8;;s10s12;s11s12;s12;s15;s1s2s16;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s9;s9;s9;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000122500 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:9,18,19,7,5,3,4,6,10,11,13,14,15,16,8,12,17,1,2/E:(2,3)(9,10)(11,12)(18,19)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:45OOCCCCCC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s8;;s10s12;s11s12;s12;s15;s1s2s16;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s9;s9;s9;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13033.inp" -scrdir="/scratch/" chk=000122500-Freq.chk nprocshared=8 mem=21GB #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 000122500 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000063 0.000013 0.023086 0.007657 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.980307e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1288.0301237028 242 560 242 72 72 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:9,18,19,7,5,3,4,6,10,11,13,14,15,16,8,12,17,1,2/E:(2,3)(9,10)(11,12)(18,19)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:45OOCCCCCC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s8;;s10s12;s11s12;s12;s15;s1s2s16;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s9;s9;s9;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348946 0.000000 11.272040 10.928251 0.000000 9.779862 9.393120 1.544684 0.000000 12.169128 11.584230 1.545334 2.580097 0.000000 9.020208 8.960083 2.581281 1.554870 3.967269 0.000000 13.645948 13.118350 2.581874 3.963759 1.546102 5.163129 0.000000 7.542196 7.486572 3.937593 2.561863 5.141821 1.520151 6.485175 0.000000 14.618557 13.903843 3.960543 5.156560 2.576467 6.506773 1.544048 7.718264 0.000000 7.238969 7.104507 4.853971 3.507158 5.999816 2.563314 7.343821 1.417399 8.540663 0.000000 6.633622 6.659630 4.705298 3.314327 5.767047 2.558176 7.148456 1.422287 8.293544 2.430906 0.000000 4.818599 4.748113 6.685806 5.183286 7.677227 4.399209 9.135604 2.879397 10.209532 2.469097 2.462597 0.000000 5.991727 5.835245 6.152215 4.715201 7.204552 3.860897 8.613898 2.461341 9.736916 1.410466 2.806705 1.422335 0.000000 5.249892 5.290418 6.034189 4.573125 7.010088 3.857982 8.445700 2.467467 9.518467 2.816658 1.406412 1.425024 2.436080 0.000000 3.546885 3.460163 8.132072 6.613644 9.061823 5.874021 10.544987 4.354173 11.562678 3.804559 3.833233 1.475505 2.498408 2.552125 0.000000 2.374485 2.466542 9.004422 7.487880 9.874177 6.811713 11.367003 5.314786 12.333816 5.005363 4.488220 2.544200 3.791592 3.084649 1.363190 0.000000 1.434098 1.490975 10.457705 8.929791 11.289912 8.271643 12.797884 6.762712 13.724294 6.320919 5.986748 3.920807 5.006978 4.584673 2.518419 1.501387 0.000000 1.471858 2.861098 12.703579 11.199879 13.582327 10.445417 15.071104 8.953813 16.021124 8.559378 8.088478 6.171149 7.255041 6.698330 4.807993 3.726886 2.432381 0.000000 3.658908 1.464202 10.733416 9.198852 11.286908 8.904516 12.832488 7.462603 13.539709 6.922686 6.837608 4.826250 5.660444 5.562391 3.631652 3.128002 2.461862 4.075949 0.000000 11.736213 11.441274 1.110400 2.180138 2.180581 2.808985 2.809580 4.227342 4.249577 4.913706 5.238339 7.023147 6.288028 6.544076 8.473275 9.458370 10.891322 13.148750 11.195267 0.000000 11.434048 11.271586 1.110512 2.179890 2.180754 2.803360 2.811876 4.217691 4.250293 5.316858 4.804124 7.007668 6.602911 6.195262 8.467681 9.254743 10.740505 12.890348 11.212608 1.776024 0.000000 9.765490 9.168185 2.184952 1.108665 2.820234 2.184811 4.261630 2.793686 5.286292 3.331265 3.683409 5.092919 4.468389 4.737428 6.451616 7.412497 8.784596 11.136762 8.807305 2.538477 3.098718 0.000000 9.405532 8.958455 2.183370 1.108887 2.813372 2.185389 4.257489 2.786745 5.279256 3.907463 3.041982 5.077242 4.907079 4.248954 6.449353 7.155759 8.601382 10.835560 8.831025 3.097843 2.540358 1.774050 0.000000 12.165624 11.408843 2.181492 2.809570 1.110115 4.260304 2.179743 5.268717 2.802926 5.907559 5.993228 7.624613 7.054417 7.125288 8.952464 9.824695 11.183119 13.538538 10.975827 2.538301 3.097116 2.594082 3.134676 0.000000 11.877753 11.242521 2.181270 2.811330 1.110152 4.257810 2.179751 5.263098 2.801825 6.249010 5.620336 7.613336 7.339047 6.809353 8.950355 9.632216 11.039791 13.291141 10.997480 3.096809 2.536226 3.146847 2.588393 1.775582 0.000000 9.243962 9.392836 2.789918 2.175910 4.232265 1.108737 5.257366 2.165946 6.661581 3.378947 2.756209 4.896157 4.566252 4.125887 6.351949 7.160011 8.647001 10.693907 9.491533 3.115890 2.552990 3.090077 2.530597 4.773238 4.427055 0.000000 9.598161 9.580891 2.801769 2.179548 4.245785 1.107608 5.272018 2.165149 6.677305 2.678150 3.443737 4.899975 4.077347 4.617619 6.341373 7.404620 8.816768 10.986779 9.456827 2.572475 3.121574 2.529613 3.092743 4.443463 4.782833 1.778689 0.000000 14.028211 13.544620 2.808339 4.248737 2.178490 5.278073 1.109255 6.661985 2.181881 7.379979 7.507050 9.381679 8.707733 8.813927 10.806517 11.726159 13.150727 15.444495 13.216863 2.578958 3.134226 4.449353 4.788168 2.532954 3.093474 5.435616 5.151430 0.000000 13.778862 13.404689 2.806947 4.249091 2.178486 5.274764 1.109244 6.656514 2.182002 7.654937 7.212134 9.371803 8.938942 8.559950 10.804151 11.564918 13.028658 15.227669 13.234775 3.128440 2.579900 4.792092 4.449442 3.093449 2.533987 5.132874 5.445221 1.774649 0.000000 8.141595 7.966178 4.790319 3.648543 5.941052 2.769973 7.183147 2.176253 8.398439 1.097073 3.428678 3.457018 2.173576 3.913695 4.671495 5.945502 7.179680 9.407708 7.666249 4.610136 5.359743 3.322526 4.307706 5.755883 6.373724 3.685100 2.448478 7.060832 7.571653 0.000000 7.166998 7.253378 4.512385 3.306546 5.509997 2.755591 6.817530 2.178557 7.940078 3.426772 1.097511 3.451537 3.904180 2.167903 4.717039 5.160891 6.653810 8.637021 7.534220 5.203698 4.405523 3.927379 2.792605 5.908433 5.221753 2.592504 3.784121 7.290959 6.745917 4.337996 0.000000 14.656553 13.799252 4.283068 5.313684 2.842104 6.725926 2.198040 7.842212 1.106493 8.515145 8.491673 10.210781 9.666399 9.643868 11.518265 12.335364 13.677843 16.025061 13.322570 4.473649 4.814526 5.209546 5.496524 2.615483 3.162050 7.051642 6.838949 2.548740 3.108312 8.305936 8.259473 0.000000 14.419903 13.664743 4.283808 5.316444 2.844357 6.725365 2.198196 7.840056 1.106463 8.758541 8.233257 10.204702 9.879298 9.413885 11.519238 12.184563 13.563215 15.818274 13.344219 4.814456 4.472430 5.509707 5.205193 3.167146 2.616804 6.821266 7.065905 3.108282 2.547412 8.749260 7.782206 1.785608 0.000000 15.651469 14.984544 4.780192 6.096640 3.540022 7.360049 2.204538 8.646622 1.105604 9.474858 9.251127 11.215780 10.712435 10.512437 12.590308 13.373097 14.777469 17.063947 14.633566 4.936973 4.939342 6.274880 6.269877 3.818811 3.819113 7.438561 7.453932 2.529282 2.531040 9.283397 8.867171 1.787310 1.787205 0.000000 6.090068 5.865636 6.945295 5.558263 7.965839 4.735572 9.352580 3.450143 10.451627 2.173538 3.904247 2.178445 1.097573 3.432805 2.694020 4.057024 5.021393 7.211655 5.538499 6.964055 7.473825 5.171027 5.844329 7.710044 8.175905 5.502224 4.766636 9.362697 9.748919 2.495795 5.001715 10.297606 10.654930 11.419401 0.000000 4.725866 4.870155 6.748513 5.333656 7.640831 4.722844 9.065001 3.451535 10.076855 3.912137 2.165249 2.187058 3.435315 1.095617 2.792981 2.804286 4.254497 6.189269 5.370107 7.363662 6.812492 5.574753 4.829229 7.817197 7.303556 4.832522 5.568999 9.528632 9.111569 5.009187 2.482629 10.251147 9.865356 11.073125 4.347267 0.000000 3.853503 3.657437 8.656646 7.153603 9.591960 6.393281 11.065922 4.899379 12.084431 4.053144 4.645390 2.182856 2.644061 3.494141 1.102032 2.114350 2.709294 4.887909 3.565944 8.885903 9.076439 6.867990 7.117565 9.389680 9.573269 6.972740 6.704017 11.242248 11.395324 4.722566 5.615839 11.965427 12.113420 13.107898 2.367452 3.871101 0.000000 2.598502 2.851174 8.818483 7.338010 9.654763 6.717959 11.128192 5.293940 12.073960 5.278129 4.228413 2.860598 4.257669 2.860673 2.162231 1.096412 2.192769 4.029346 3.716783 9.376076 8.970866 7.388920 6.872431 9.700297 9.312664 6.936309 7.437725 11.571536 11.248234 6.307124 4.691993 12.151106 11.845037 13.104788 4.750470 2.211896 3.113654 0.000000 2.119468 2.117760 10.786667 9.258304 11.656549 8.543005 13.160850 7.023258 14.113938 6.365016 6.447399 4.147653 4.976525 5.088929 2.673522 2.183206 1.120876 2.676254 2.575911 11.120096 11.134574 9.027504 9.049876 11.482501 11.499898 8.999777 8.963969 13.431526 13.445876 7.099929 7.236031 14.011800 14.029010 15.163019 4.748220 4.968540 2.391170 3.122353 0.000000 2.060608 3.830338 13.252752 11.780622 14.177092 10.962167 15.638559 9.503375 16.623874 9.199943 8.572325 6.823965 7.949795 7.218877 5.551048 4.432543 3.334217 1.100548 5.126691 13.714182 13.357555 11.804501 11.393889 14.205376 13.864693 11.111589 11.520591 16.027960 15.726346 10.073882 9.036587 16.688731 16.400749 17.648708 7.971691 6.627937 5.718800 4.557918 3.653832 0.000000 2.129420 2.553715 13.066081 11.547264 13.840867 10.922097 15.351471 9.430773 16.215513 9.057359 8.529112 6.634670 7.747289 7.127582 5.258373 4.117588 2.744148 1.103589 3.713800 13.560904 13.293990 11.433169 11.119481 13.753194 13.493736 11.213904 11.512845 15.770908 15.544905 9.919078 9.050076 16.181815 15.963797 17.278001 7.709590 6.569802 5.351040 4.358916 3.071826 1.810452 0.000000 2.136361 3.291160 12.981916 11.472145 13.902098 10.660639 15.391532 9.153003 16.373080 8.597536 8.433564 6.325022 7.243271 7.053872 4.904675 4.062706 2.707939 1.110605 4.218659 13.343870 13.220105 11.345535 11.204946 13.806677 13.690419 10.972534 11.103194 15.694239 15.591522 9.353799 9.088176 16.333285 16.237332 17.413948 7.038029 6.698466 4.739506 4.606496 2.469273 1.806819 1.809160 0.000000 4.124807 2.138321 9.688168 8.160687 10.213198 7.937196 11.758385 6.532709 12.457460 6.005337 5.978243 4.057898 4.817894 4.790680 3.084715 2.886970 2.781939 4.836419 1.108525 10.147624 10.205305 7.732816 7.809620 9.879975 9.943186 8.574343 8.492013 12.135360 12.186811 6.739589 6.701743 12.226880 12.282028 13.551156 4.763313 4.724852 3.101421 3.463739 2.946621 5.853083 4.618211 4.995988 0.000000 3.920638 2.138758 11.229077 9.694845 11.838734 9.316461 13.377064 7.856763 14.123384 7.136468 7.379208 5.161321 5.807516 6.110239 3.878571 3.586169 2.728041 4.114872 1.112001 11.597282 11.749455 9.245403 9.437602 11.480116 11.637627 9.953753 9.758351 13.683195 13.815402 7.774179 8.173852 13.865174 14.000155 15.209832 5.477712 6.048222 3.492669 4.384795 2.360536 5.213433 3.842862 3.960102 1.806221 0.000000 4.388168 2.060053 11.337683 9.824045 11.770288 9.664602 13.314000 8.269268 13.917984 7.800034 7.600504 5.756524 6.600270 6.368712 4.651363 4.069678 3.378752 4.619372 1.101286 11.852877 11.835974 9.404571 9.383983 11.427115 11.413732 10.257377 10.264020 13.750935 13.739927 8.542698 8.221146 13.669573 13.662332 15.020497 6.512856 6.099031 4.642886 4.483303 3.582365 5.627290 4.012097 4.849297 1.803417 1.805919 0.000000 C17H26O2 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 0 236.1806999999999 AuxInfo=1/0/N:9,18,19,7,5,3,4,6,10,11,13,14,15,16,8,12,17,1,2/E:(2,3)(9,10)(11,12)(18,19)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:45OOCCCCCC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s8;;s10s12;s11s12;s12;s15;s1s2s16;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s9;s9;s9;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9864082 0.0805951 0.0783526 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= 13861 NPrTT= 69112 LenC2= 10420 LenP2D= 32265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.28D-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= 222 222 222 222 222 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -812.348710248738 -812.473163946725 -0.124453697986 -812.702380415981 -0.229216469256 -812.710275202443 -0.007894786462 -812.718152044830 -0.007876842387 -812.718851379323 -0.000699334492 -812.718908885982 -0.000057506659 -812.718912696069 -0.000003810087 -812.719306868940 -0.000394172871 -812.719307094227 -0.000000225287 -812.719307091146 0.000000003081 -812.719307226722 -0.000000135576 -812.719307231565 -0.000000004843 -812.719307231952 -0.000000000387 -812.719307232013 -0.000000000061 -812.719307232033 -0.000000000020 -812.719307232 16 8.084260063039e+02 -4.466971206537e+03 1.557795769299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655366. IVT= 198128 IEndB= 198128 NGot= 2818572288 MDV= 2386091255 LenX= 2386091255 LenY= 2386032250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439470483. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.58D+02 1.88D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.47D+02 2.01D+00. 135 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.50D-01 5.42D-02. 134 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 7.77D-05 9.23D-04. 61 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.02D-08 7.84D-06. 3 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 8.50D-13 6.12D-08. 1 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 5.02D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 604 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.509 -20.595 147.414 6.593 -7.057 166.080 466.850 -59.948 236.048 26.620 -32.464 331.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2194.300S 2017-08-27T14:49:20.000+02:00 -18.76450 -18.75931 -9.99432 -9.93320 -9.92899 -9.91494 -9.91267 -9.91055 -9.90483 -9.90378 -9.90256 -9.90249 -9.90061 -9.89672 -9.89114 -9.88802 -9.88759 -9.88593 -9.87867 -0.95917 -0.90281 -0.78144 -0.73595 -0.72156 -0.70057 -0.67587 -0.67324 -0.64792 -0.62393 -0.61019 -0.58308 -0.55612 -0.55044 -0.52810 -0.51513 -0.51137 -0.50229 -0.46020 -0.43981 -0.43596 -0.42961 -0.42195 -0.40585 -0.40265 -0.38570 -0.38357 -0.38000 -0.37599 -0.37052 -0.36963 -0.36573 -0.35427 -0.35178 -0.34436 -0.33998 -0.32470 -0.32253 -0.30942 -0.30770 -0.29656 -0.29193 -0.28179 -0.28003 -0.27749 -0.27300 -0.27009 -0.26608 -0.25457 -0.22522 -0.21468 -0.20865 -0.19243 -0.06681 -0.03635 0.01127 0.05707 0.08067 0.08445 0.08527 0.08964 0.09760 0.09880 0.10303 0.10857 0.11093 0.11263 0.11914 0.13382 0.13724 0.14236 0.14697 0.15185 0.15290 0.15809 0.16043 0.16586 0.16641 0.17020 0.17765 0.17785 0.18068 0.18394 0.18767 0.19170 0.19461 0.19535 0.19980 0.21644 0.22017 0.22168 0.22857 0.23113 0.23530 0.24508 0.24573 0.25108 0.25796 0.26702 0.27040 0.27254 0.27890 0.28047 0.28562 0.28960 0.29798 0.30556 0.30996 0.31231 0.31916 0.32677 0.32743 0.33368 0.33994 0.34612 0.35129 0.35553 0.36157 0.36704 0.37610 0.37884 0.39035 0.39958 0.40279 0.41047 0.41705 0.42302 0.42735 0.43312 0.43989 0.44814 0.45080 0.46765 0.47093 0.48298 0.48721 0.49384 0.51237 0.52075 0.52970 0.53666 0.54481 0.56004 0.57410 0.59685 0.63499 0.64457 0.66446 0.67793 0.68663 0.71491 0.72620 0.74590 0.75482 0.77976 0.79236 0.81771 0.84823 0.85339 0.88563 0.89046 0.90335 0.90930 0.91176 0.94241 0.94653 0.95393 0.97262 0.98873 0.99105 1.00404 1.00980 1.01247 1.03644 1.04458 1.04671 1.05129 1.06409 1.08139 1.08531 1.08825 1.09062 1.10272 1.11167 1.11539 1.13927 1.14998 1.16099 1.17467 1.18354 1.19049 1.19974 1.22768 1.25841 1.27962 1.30855 1.35863 1.37514 1.39648 1.45497 1.49075 1.51535 1.65729 1.78624 22.32872 22.46334 22.49847 22.52050 22.53019 22.55601 22.57954 22.58270 22.60896 22.63620 22.65729 22.67019 22.68464 22.68830 22.73965 22.75303 22.79389 41.51316 41.55958 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 O O 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 -0.262505 -0.264547 -0.353083 -0.387593 -0.356639 -0.569870 -0.355265 0.506922 -0.695525 -0.442448 -0.410036 0.500463 -0.413459 -0.399251 -0.349547 -0.163856 -0.064393 -0.502750 -0.511286 0.189908 0.188597 0.210469 0.209174 0.189985 0.189606 0.206885 0.206799 0.194959 0.195222 0.232425 0.231427 0.210035 0.210263 0.215680 0.224034 0.227232 0.216168 0.253266 0.169772 0.231864 0.244079 0.193301 0.226401 0.193371 0.233748 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 O O C C C C C C C C C C C C C C C C C -0.262505 -0.264547 0.025423 0.032049 0.022951 -0.156186 0.034917 0.506922 -0.059548 -0.210023 -0.178610 0.500463 -0.189425 -0.172019 -0.133378 0.089410 0.105379 0.166494 0.142233 0.00000 3.88312313e-01 4.40548539e-02 9.46221388e-01 3.22509153e+02 -2.05954216e+01 1.47414018e+02 6.59257777e+00 -7.05705898e+00 1.66080045e+02 -0.0012 -0.0005 0.0009 2.0068 6.0342 6.8697 20.7045 24.0320 31.0997 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2995 23.7660 30.9842 50.1366 52.8572 64.4563 80.1697 81.5792 92.3442 116.9533 122.3214 133.4602 142.6170 164.6728 187.3444 191.5018 225.0034 234.5357 246.9360 261.9834 298.3312 314.9900 333.7573 387.3196 397.8262 403.8966 427.5745 455.0787 507.9160 535.2290 559.2013 600.1660 639.2799 722.6856 734.6661 739.1946 778.4458 789.3272 805.0714 835.7935 844.8862 852.2177 876.4519 888.6168 890.4468 928.8255 955.4162 974.0579 976.7114 983.6414 999.8102 1009.0757 1011.7872 1015.6604 1056.8663 1065.3944 1073.4663 1080.7523 1109.0469 1114.1898 1115.0277 1121.7120 1131.2765 1146.0345 1163.3337 1191.3787 1191.6300 1219.6942 1226.5447 1228.7614 1240.8338 1252.4704 1275.6127 1283.0880 1285.9545 1290.9229 1293.0437 1306.3572 1321.6457 1326.2479 1346.3080 1349.7408 1355.2859 1386.4430 1393.0493 1416.9327 1426.1104 1430.8042 1453.8955 1454.8660 1462.9834 1463.2305 1469.0020 1476.4809 1478.9825 1479.4883 1481.1269 1484.4859 1489.0764 1507.7526 1572.9589 1621.2282 1664.7070 2855.9612 2929.4541 2950.3762 2950.6542 2955.8403 2966.5197 2968.6562 2972.3278 2976.7927 2987.2086 3001.6639 3013.3187 3016.0647 3030.8122 3047.6101 3062.4636 3068.2106 3068.8601 3070.8313 3104.5959 3110.1025 3115.1271 3122.0688 3134.0381 3137.7054 3147.3202 3.9190 4.4244 3.6739 1.5694 4.0270 3.4637 3.0272 2.8440 3.0019 1.9640 1.8998 2.9989 2.1094 1.5593 1.7923 1.6706 2.8536 1.1224 3.2846 3.8028 3.3513 2.7631 3.5194 3.3187 3.1719 2.8360 3.2653 4.1177 4.7485 3.7050 3.1434 3.6871 6.5786 1.0649 2.8830 1.1761 3.5083 1.1949 2.6304 3.9598 1.3393 2.2051 1.2661 2.4956 1.9842 4.9662 1.3397 1.3659 1.2242 1.1909 9.7643 3.6720 3.2214 3.1645 3.5838 2.7647 1.4077 2.2332 1.2678 1.2727 2.3961 2.0531 1.4576 1.4569 1.5848 1.1430 1.6582 1.7152 2.0648 1.5390 1.3550 1.5323 1.1435 1.3571 1.1029 1.2845 1.1815 1.1520 1.3210 1.3905 1.5209 1.6051 1.6653 3.4802 1.2180 2.8914 1.1690 1.1358 1.0527 1.0531 1.0797 1.0684 1.0797 1.0785 1.0420 1.0537 1.0525 1.0854 1.0938 2.6755 6.3964 6.3216 6.1823 1.0834 1.0367 1.0398 1.0588 1.0589 1.0590 1.0592 1.0367 1.0594 1.0974 1.1002 1.0988 1.1018 1.1042 1.1046 1.0923 1.0895 1.1007 1.0993 1.0979 1.0869 1.0879 1.1030 1.0961 1.0912 1.0950 0.0008 0.0015 0.0021 0.0023 0.0066 0.0085 0.0115 0.0112 0.0151 0.0158 0.0167 0.0315 0.0253 0.0249 0.0371 0.0361 0.0851 0.0364 0.1180 0.1538 0.1757 0.1615 0.2310 0.2933 0.2958 0.2726 0.3517 0.5024 0.7218 0.6253 0.5791 0.7825 1.5840 0.3277 0.9168 0.3786 1.2526 0.4386 1.0045 1.6298 0.5633 0.9436 0.5730 1.1610 0.9269 2.5243 0.7205 0.7635 0.6881 0.6789 5.7508 2.2029 1.9430 1.9233 2.3585 1.8489 0.9557 1.5369 0.9188 0.9309 1.7552 1.5221 1.0990 1.1274 1.2637 0.9559 1.3873 1.5034 1.8302 1.3691 1.2292 1.4162 1.0963 1.3164 1.0746 1.2612 1.1639 1.1583 1.3595 1.4410 1.6242 1.7229 1.8022 3.9415 1.3926 3.4202 1.4008 1.3700 1.3111 1.3132 1.3615 1.3477 1.3728 1.3852 1.3429 1.3590 1.3603 1.4093 1.4289 3.5836 9.3243 9.7896 10.0943 5.2067 5.2417 5.3329 5.4311 5.4508 5.4908 5.4997 5.3963 5.5312 5.7698 5.8405 5.8785 5.9050 5.9762 6.0447 6.0355 6.0429 6.1074 6.1076 6.2345 6.1944 6.2199 6.3343 6.3429 6.3297 6.3909 0.6060 0.0055 0.7744 0.0252 0.5169 1.2778 3.2779 1.2919 2.6951 6.1492 1.9900 0.4485 0.0879 1.3217 2.8139 1.9552 5.2880 0.0098 8.1292 4.7259 0.7802 2.1157 4.2013 1.1543 7.2798 0.0026 1.8423 2.6680 8.9094 17.0697 22.3221 6.1244 0.4692 11.2473 4.1669 0.5801 11.6287 1.5415 10.5767 0.7543 0.2015 112.1276 3.2712 26.5835 9.1099 14.1981 10.8605 0.0827 0.8578 62.4552 112.3370 0.8517 0.4172 1.6701 119.6414 1.6551 10.2597 1.3622 2.0483 2.2720 37.3869 109.6172 44.5293 26.1530 1.4164 2.9063 0.6153 1.8644 2.0469 10.7526 0.2896 5.6675 0.3817 0.5016 0.3847 7.9135 3.8922 17.4642 4.6624 6.0343 3.0073 44.9542 1.2260 17.8381 11.2370 5.7248 8.9969 4.0131 12.6131 3.5088 0.0145 0.1019 1.0658 0.5624 12.3753 15.3461 14.2509 2.6863 25.2080 42.9774 2.4343 12.7545 28.8010 70.8586 70.3330 97.7190 4.6230 8.9528 28.6276 31.7855 37.3401 119.2653 0.9374 0.8884 60.0736 1.9410 18.8828 96.8716 48.0222 25.7647 95.2893 56.6183 31.2232 14.4976 23.9156 24.4389 29.7724 10.5459 9.2199 8 8 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 -0.06 -0.07 0.13 0.00 0.00 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