Gaussian 09 GINC-KIMIK2156 CBGUSER 000007392 EM64L-G09RevD.01 14-Apr-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 136.1064 0 1 AuxInfo=1/0/N:8,9,10,4,5,6,7,2,11,3,1/E:(1,2,3)(4,5)(6,7)/CRV:9.3,11.1/rA:29O1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s3;s3;s1s6s7;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1312.inp" -scrdir="/scratch/" chk=000007392.chk nprocshared=12 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 000007392 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 3 4 5 12 8 9 10 6 13 14 7 15 16 11 17 18 11 19 20 21 22 23 24 25 26 27 28 29 1.2301 1.5277 1.5357 1.5356 1.0995 1.538 1.5381 1.5378 1.5232 1.0945 1.0939 1.5232 1.094 1.0945 1.5114 1.0951 1.0954 1.5115 1.0953 1.0951 1.0945 1.0967 1.0957 1.0928 1.0928 1.0985 1.0957 1.0967 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 8 8 9 2 2 2 6 6 13 2 2 2 7 7 15 4 4 4 11 11 17 5 5 5 11 11 19 3 3 3 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 1 1 6 2 2 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 4 5 12 5 12 12 8 9 10 9 10 10 6 13 14 13 14 14 7 15 16 15 16 16 11 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 6 7 7 110.5985 110.601 109.2281 110.1595 108.0873 108.0896 109.7363 109.7463 109.7458 109.1976 109.1956 109.2017 111.8083 111.5585 111.8061 106.7503 107.0942 107.5359 111.8189 111.8049 111.5528 107.0883 106.7417 107.5465 110.6481 109.9518 110.9195 109.0888 108.0684 108.0937 110.658 110.922 109.9548 108.0621 109.0869 108.0859 112.7826 110.6687 111.3867 106.011 108.4661 107.2325 113.758 113.7642 109.1193 108.9437 105.286 105.2885 111.3899 110.6771 112.7776 107.2221 108.4685 106.0119 121.6407 121.6412 116.4788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 4 4 17 17 18 18 5 5 19 19 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 8 9 10 8 9 10 8 9 10 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 17 18 11 17 18 11 17 18 11 19 20 11 19 20 11 19 20 1 7 1 7 1 7 1 6 1 6 1 6 178.8397 -61.1631 58.8452 -58.8433 61.1539 -178.8379 60.0003 179.9976 -59.9942 179.8177 60.355 -60.1097 57.2428 -62.2199 177.3153 -60.6532 179.8841 59.4193 -179.7931 60.1355 -60.338 -57.2196 -177.2911 62.2355 60.6749 -59.3965 -179.87 71.3362 -170.0969 -50.9019 -48.9949 69.5721 -171.2329 -168.3346 -49.7676 69.4274 62.77 -62.777 179.993 -176.9051 57.5479 -59.682 -57.5691 176.8839 59.6539 50.9005 170.0901 -71.3393 -69.4229 49.7667 168.3373 171.24 -69.5705 49.0001 -52.5649 -173.1353 67.3609 69.6937 -50.8766 -170.3805 -175.3608 64.0688 -55.435 52.5203 -67.4058 173.0965 175.3173 55.3912 -64.1065 -69.7321 170.3418 50.844 -135.5717 49.9616 -14.4887 171.0446 102.8074 -71.6593 135.5945 -49.9388 -102.7794 71.6873 14.5029 -171.0304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5080 LenP2D= 17914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.63D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00261 0.00265 0.00277 0.00400 0.00583 0.00622 0.01667 0.02198 0.03251 0.03747 0.04141 0.04270 0.04398 0.04571 0.04960 0.04988 0.05036 0.05163 0.05313 0.05332 0.05523 0.05528 0.05535 0.05801 0.05930 0.06073 0.06438 0.07640 0.08263 0.08333 0.08967 0.09152 0.09320 0.09916 0.11915 0.14026 0.14219 0.14458 0.15673 0.16000 0.16000 0.16000 0.16000 0.16007 0.16017 0.16093 0.16612 0.17588 0.17997 0.22027 0.24999 0.27925 0.28186 0.28698 0.28706 0.28818 0.29176 0.30751 0.30761 0.31412 0.33185 0.33665 0.33999 0.34050 0.34118 0.34131 0.34159 0.34176 0.34201 0.34226 0.34289 0.34299 0.34301 0.34348 0.34361 0.34424 0.34491 0.34529 0.36887 0.88130 RFO step: Lambda=-1.38193508D-07. 1 2 3 0.00107827 0.00000125 0.00000000 0.00000144 0.00000101 0.00000101 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 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 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 2.38208 2.98480 2.93539 2.93538 2.10789 2.93978 2.93521 2.93979 2.93915 2.09392 2.08748 2.93915 2.08749 2.09392 2.88471 2.08601 2.09905 2.88471 2.09905 2.08601 2.08757 2.09031 2.09225 2.08855 2.08855 2.09092 2.09225 2.09031 2.08757 1.98508 1.98502 1.84646 1.89917 1.87023 1.87022 1.91398 1.95725 1.91403 1.89947 1.87783 1.89948 1.95799 1.91296 1.93347 1.89876 1.89130 1.86675 1.95798 1.93347 1.91296 1.89132 1.89876 1.86675 1.95137 1.94797 1.89639 1.90274 1.88174 1.88113 1.95134 1.89640 1.94798 1.88176 1.90274 1.88114 1.95816 1.92353 1.93967 1.87222 1.88655 1.88069 1.95178 1.95178 1.92159 1.88665 1.87434 1.87433 1.93967 1.92353 1.95816 1.88068 1.88656 1.87222 2.13874 2.13875 2.00568 3.07719 -1.09365 1.01876 -1.01870 1.09365 -3.07713 1.02922 3.14158 -1.02921 -3.05222 1.11972 -0.93617 0.99865 -1.11259 3.11471 -1.01809 -3.12933 1.09796 3.05214 0.93606 -1.11982 -0.99871 -3.11478 1.11252 1.01804 -1.09803 3.12927 1.18494 -3.01323 -0.92953 -0.96195 1.12307 -3.07642 -3.01742 -0.93240 1.15130 1.05932 -1.05938 3.14156 -3.10317 1.06131 -1.02093 -1.06145 3.10303 1.02079 0.92937 3.01306 -1.18511 -1.15143 0.93226 3.01728 3.07629 -1.12320 0.96182 -0.92869 -3.06520 1.14605 1.19071 -0.94579 -3.01773 -3.06880 1.07787 -0.99406 0.92879 -1.14595 3.06528 3.06890 0.99416 -1.07779 -1.19061 3.01784 0.94589 -2.28313 0.85326 -0.12098 3.01542 1.91665 -1.23014 2.28309 -0.85330 -1.91670 1.23009 0.12095 -3.01545 -0.00007 0.00010 -0.00010 -0.00009 -0.00002 -0.00005 -0.00002 -0.00006 -0.00005 0.00000 -0.00002 -0.00005 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00004 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00011 -0.00012 -0.00002 -0.00007 -0.00014 -0.00007 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00005 -0.00001 -0.00005 -0.00005 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00008 -0.00010 -0.00003 0.00020 0.00001 0.00001 0.00010 -0.00009 0.00012 -0.00004 -0.00006 -0.00003 -0.00006 0.00002 0.00001 0.00000 -0.00009 0.00013 -0.00006 0.00001 0.00002 -0.00009 0.00000 0.00013 -0.00052 -0.00012 -0.00013 0.00028 0.00027 0.00026 -0.00052 -0.00013 -0.00012 0.00027 0.00028 0.00027 -0.00022 0.00003 0.00008 0.00010 0.00002 0.00000 -0.00009 -0.00009 0.00000 -0.00006 0.00013 0.00013 0.00008 0.00003 -0.00022 0.00000 0.00002 0.00010 0.00007 0.00007 -0.00016 0.00001 -0.00003 -0.00005 0.00013 0.00009 0.00008 0.00006 0.00002 0.00001 -0.00025 -0.00022 -0.00040 -0.00021 -0.00018 -0.00037 -0.00033 -0.00030 -0.00049 0.00023 0.00038 0.00020 0.00021 0.00036 0.00018 0.00033 0.00048 0.00030 -0.00043 -0.00043 -0.00036 -0.00036 -0.00036 -0.00029 -0.00027 -0.00027 -0.00020 -0.00009 0.00012 0.00001 -0.00005 0.00016 0.00005 -0.00016 0.00005 -0.00005 0.00030 0.00037 0.00037 0.00015 0.00022 0.00022 0.00024 0.00031 0.00031 -0.00052 -0.00042 -0.00059 -0.00054 -0.00044 -0.00061 -0.00043 -0.00033 -0.00050 0.00054 0.00060 0.00044 0.00045 0.00051 0.00034 0.00056 0.00062 0.00045 0.00242 0.00163 0.00211 0.00132 0.00272 0.00193 -0.00242 -0.00164 -0.00273 -0.00194 -0.00211 -0.00132 -0.00005 0.00036 -0.00016 -0.00013 -0.00003 -0.00007 0.00013 -0.00010 0.00005 -0.00004 -0.00002 0.00005 -0.00004 -0.00004 -0.00003 -0.00005 -0.00003 -0.00002 -0.00003 -0.00005 -0.00002 -0.00003 -0.00001 -0.00003 -0.00003 -0.00008 -0.00001 -0.00003 -0.00001 -0.00022 -0.00007 -0.00028 0.00033 0.00011 0.00014 -0.00011 0.00017 -0.00026 0.00007 0.00012 0.00003 0.00008 0.00010 0.00000 -0.00019 0.00000 0.00000 0.00008 0.00002 0.00011 -0.00004 -0.00019 0.00001 -0.00006 -0.00011 0.00003 0.00004 0.00005 0.00006 -0.00004 0.00002 -0.00011 0.00004 0.00004 0.00005 0.00002 -0.00010 0.00007 0.00004 0.00002 -0.00004 0.00009 0.00009 0.00001 -0.00010 -0.00005 -0.00005 0.00006 -0.00009 0.00000 -0.00003 0.00001 0.00006 0.00001 0.00001 -0.00002 -0.00043 -0.00032 -0.00036 -0.00022 -0.00010 -0.00014 -0.00027 -0.00015 -0.00019 -0.00052 -0.00040 -0.00046 -0.00053 -0.00041 -0.00047 -0.00092 -0.00080 -0.00086 0.00064 0.00062 0.00053 0.00056 0.00054 0.00045 0.00093 0.00091 0.00082 0.00090 0.00089 0.00082 0.00072 0.00071 0.00064 0.00059 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-0.00007 0.00015 0.00014 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00017 0.00007 0.00008 0.00014 -0.00006 -0.00022 -0.00003 0.00003 0.00015 0.00008 0.00008 -0.00018 -0.00042 -0.00035 -0.00040 -0.00009 -0.00001 -0.00007 -0.00020 -0.00013 -0.00018 -0.00077 -0.00062 -0.00087 -0.00074 -0.00059 -0.00084 -0.00125 -0.00110 -0.00134 0.00087 0.00100 0.00073 0.00077 0.00090 0.00063 0.00125 0.00139 0.00112 0.00047 0.00046 0.00046 0.00036 0.00035 0.00035 0.00032 0.00031 0.00031 -0.00014 0.00007 -0.00004 -0.00009 0.00012 0.00001 0.00000 0.00020 0.00010 -0.00014 -0.00013 -0.00012 -0.00008 -0.00007 -0.00006 -0.00014 -0.00013 -0.00013 -0.00035 -0.00018 -0.00037 -0.00032 -0.00015 -0.00034 -0.00031 -0.00015 -0.00034 0.00031 0.00033 0.00015 0.00027 0.00030 0.00012 0.00026 0.00029 0.00011 0.00311 0.00195 0.00265 0.00149 0.00338 0.00222 -0.00310 -0.00194 -0.00337 -0.00221 -0.00265 -0.00149 2.38199 2.98513 2.93512 2.93514 2.10784 2.93964 2.93520 2.93962 2.93919 2.09391 2.08744 2.93919 2.08743 2.09391 2.88464 2.08595 2.09898 2.88464 2.09898 2.08595 2.08755 2.09027 2.09223 2.08853 2.08853 2.09083 2.09223 2.09027 2.08756 1.98477 1.98485 1.84615 1.89970 1.87035 1.87037 1.91397 1.95733 1.91389 1.89950 1.87790 1.89948 1.95801 1.91308 1.93348 1.89857 1.89121 1.86688 1.95800 1.93350 1.91309 1.89119 1.89857 1.86689 1.95079 1.94774 1.89629 1.90306 1.88206 1.88146 1.95078 1.89629 1.94774 1.88206 1.90307 1.88146 1.95796 1.92346 1.93981 1.87236 1.88659 1.88065 1.95178 1.95178 1.92160 1.88648 1.87441 1.87441 1.93981 1.92347 1.95794 1.88065 1.88659 1.87237 2.13883 2.13883 2.00551 3.07676 -1.09399 1.01835 -1.01879 1.09364 -3.07719 1.02902 3.14145 -1.02939 -3.05299 1.11910 -0.93703 0.99791 -1.11318 3.11387 -1.01934 -3.13043 1.09662 3.05300 0.93707 -1.11909 -0.99794 -3.11388 1.11315 1.01929 -1.09664 3.13039 1.18540 -3.01277 -0.92907 -0.96159 1.12343 -3.07606 -3.01710 -0.93208 1.15161 1.05918 -1.05932 3.14152 -3.10326 1.06143 -1.02091 -1.06146 3.10324 1.02089 0.92923 3.01293 -1.18523 -1.15151 0.93220 3.01722 3.07615 -1.12333 0.96169 -0.92904 -3.06538 1.14568 1.19040 -0.94594 -3.01807 -3.06912 1.07773 -0.99440 0.92909 -1.14562 3.06543 3.06917 0.99446 -1.07767 -1.19035 3.01813 0.94599 -2.28002 0.85522 -0.11833 3.01691 1.92003 -1.22792 2.27999 -0.85524 -1.92007 1.22788 0.11830 -3.01693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000020 0.009612 0.001078 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.233794e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 3 4 5 12 8 9 10 6 13 14 7 15 16 11 17 18 11 19 20 21 22 23 24 25 26 27 28 29 1.2605 1.5795 1.5533 1.5533 1.1154 1.5557 1.5532 1.5557 1.5553 1.1081 1.1046 1.5553 1.1047 1.1081 1.5265 1.1039 1.1108 1.5265 1.1108 1.1039 1.1047 1.1061 1.1072 1.1052 1.1052 1.1065 1.1072 1.1061 1.1047 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 2 2 2 8 8 9 2 2 2 6 6 13 2 2 2 7 7 15 4 4 4 11 11 17 5 5 5 11 11 19 3 3 3 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 1 1 6 2 2 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 4 5 12 5 12 12 8 9 10 9 10 10 6 13 14 13 14 14 7 15 16 15 16 16 11 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 6 7 7 113.7366 113.7334 105.7943 108.8143 107.1562 107.1556 109.663 112.1423 109.6661 108.8317 107.592 108.8323 112.1845 109.6047 110.7797 108.7911 108.3635 106.9568 112.1841 110.7795 109.6043 108.3647 108.7911 106.9567 111.8052 111.6107 108.6554 109.0187 107.8159 107.7811 111.8033 108.6555 111.6111 107.8167 109.0189 107.7815 112.1941 110.2104 111.1347 107.2703 108.0916 107.7555 111.8286 111.8286 110.0989 108.0968 107.3916 107.3915 111.1348 110.2101 112.1943 107.7553 108.0918 107.2702 122.541 122.5412 114.9171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 4 4 17 17 18 18 5 5 19 19 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 8 9 10 8 9 10 8 9 10 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 17 18 11 17 18 11 17 18 11 19 20 11 19 20 11 19 20 1 7 1 7 1 7 1 6 1 6 1 176.3097 -62.6614 58.3705 -58.3671 62.6618 -176.3064 58.9701 179.999 -58.9691 -174.8793 64.1554 -53.6385 57.2186 -63.7466 178.4595 -58.3322 -179.2974 62.9087 174.8745 53.6325 -64.1609 -57.2217 -178.4637 63.7429 58.3294 -62.9125 179.2941 67.8918 -172.6452 -53.2582 -55.1156 64.3474 -176.2656 -172.8855 -53.4225 65.9645 60.6946 -60.6981 179.9983 -177.7985 60.8088 -58.4948 -60.8167 177.7906 58.487 53.2489 172.6355 -67.9017 -65.9718 53.4148 172.8776 176.2587 -64.3547 55.1081 -53.2101 -175.6229 65.6638 68.2229 -54.1898 -172.9032 -175.8296 61.7577 -56.9557 53.2155 -65.6583 175.6275 175.8353 56.9614 -61.7528 -68.2167 172.9094 54.1952 -130.8136 48.8885 -6.9314 172.7707 109.816 -70.4819 130.8114 -48.8907 -109.8187 70.4792 6.9298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:8,9,10,4,5,6,7,2,11,3,1/E:(1,2,3)(4,5)(6,7)/CRV:9.3,11.1/rA:29O1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s3;s3;s1s6s7;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.110712 0.000000 5.478166 1.527654 0.000000 3.537881 1.535682 2.518484 0.000000 3.538197 1.535605 2.518459 2.518300 0.000000 2.397491 2.533041 3.879872 1.523162 2.965250 0.000000 2.397559 2.533149 3.879961 2.965207 1.523177 2.570200 0.000000 6.378343 2.507202 1.538014 3.875243 2.950086 5.040173 4.354359 0.000000 5.614367 2.507464 1.538146 2.974973 2.974882 4.368926 4.368746 2.507426 0.000000 6.378180 2.507158 1.537783 2.950165 3.875078 4.354241 5.040240 2.507100 2.507302 0.000000 1.230075 2.912182 4.334875 2.495578 2.495795 1.511395 1.511464 5.227244 4.660723 5.227144 0.000000 4.464645 1.099469 2.156119 2.148384 2.148346 2.758828 2.759180 2.733943 3.461885 2.733932 3.236971 0.000000 3.588779 2.188920 2.787142 1.094470 2.798708 2.116313 3.353952 4.213630 2.629860 3.338961 2.773824 3.074225 0.000000 4.405990 2.191584 2.788680 1.093918 3.484481 2.120431 3.958192 4.203900 3.375517 2.603090 3.419759 2.501524 1.765219 0.000000 4.406301 2.191534 2.788863 3.484520 1.093964 3.958060 2.120399 2.603098 3.375728 4.203824 3.419898 2.501348 3.816776 4.346200 0.000000 3.589381 2.188788 2.786906 2.798734 1.094478 3.354338 2.116219 3.338669 2.629517 4.213265 2.774270 3.074149 2.634700 3.816629 1.765382 0.000000 2.528522 3.477743 4.669716 2.158171 3.921113 1.095125 3.483772 5.959003 4.945290 4.983969 2.136868 3.780187 2.385524 2.476467 4.962736 4.111539 0.000000 2.982721 2.851445 4.242230 2.170544 3.430567 1.095358 2.898952 5.252613 5.037798 4.534755 2.123923 2.633000 3.038288 2.434153 4.254840 4.076265 1.773191 0.000000 2.982521 2.852000 4.242785 3.431032 2.170579 2.899090 1.095345 4.535192 5.038007 5.253316 2.123892 2.633912 4.076338 4.255670 2.433850 3.038193 3.882329 2.803100 0.000000 2.528596 3.477797 4.669725 3.920878 2.158230 3.483736 1.095137 4.984123 4.944846 5.958953 2.136913 3.780612 4.110817 4.962653 2.476720 2.385256 4.255400 3.882299 1.773102 0.000000 6.256001 2.880316 2.206137 4.285984 2.726149 5.318934 4.138705 1.094473 2.700731 3.476506 5.197491 3.249588 4.485942 4.835841 2.123639 2.946002 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12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13249 0.85919 0.97603 0.84463 1.05733 1.36374 0.96834 0.22388 0.44099 0.32014 1.17430 0.81404 0.72261 0.57965 0.87742 0.85910 0.89851 -0.00813 -0.01612 0.13145 1.17434 0.81399 0.72680 0.46453 0.86784 0.86036 0.85706 0.00789 -0.09681 -0.08666 1.17422 0.81415 0.72130 0.63646 0.86480 0.90491 0.91976 0.07795 0.16565 0.20988 1.17422 0.81415 0.72130 0.63643 0.86479 0.90490 0.91978 0.07792 0.16557 0.20996 1.17420 0.81411 0.72531 0.63461 0.89566 0.89421 0.92048 0.10335 0.16076 0.23141 1.17420 0.81411 0.72530 0.63464 0.89564 0.89418 0.92051 0.10335 0.16075 0.23147 1.17423 0.81422 0.72519 0.70909 0.91198 0.89403 0.91517 0.22942 0.17345 0.23414 1.17422 0.81423 0.72372 0.71196 0.92350 0.92755 0.87434 0.24669 0.25984 0.14227 1.17423 0.81422 0.72519 0.70907 0.91202 0.89406 0.91519 0.22942 0.17341 0.23416 1.17464 0.81384 0.79570 0.33250 0.83446 0.94117 0.68265 0.04160 0.05604 0.13583 0.52134 0.26460 0.52017 0.25409 0.52173 0.24543 0.52172 0.24549 0.52017 0.25409 0.51416 0.24258 0.51351 0.25637 0.51352 0.25634 0.51415 0.24259 0.51732 0.25771 0.51510 0.26907 0.51572 0.26874 0.51812 0.25388 0.51809 0.25395 0.51446 0.26821 0.51571 0.26873 0.51511 0.26904 0.51731 0.25777 -3.4093 0.0001 1.2823 3.6425 -86.2721 -66.9846 -68.0432 0.0017 4.5878 0.0003 -12.5055 6.7820 5.7235 0.0017 4.5878 0.0003 -45.3026 -0.0027 4.1933 15.7075 0.0003 14.4011 11.9115 -0.0004 -1.4429 0.0005 -2154.8935 -546.1241 -297.2562 0.0230 55.6316 -0.0029 0.0010 -10.0068 -0.0010 -408.5985 -370.7466 -141.2623 -0.0027 -1.5676 0.0040 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:8,9,10,4,5,6,7,2,11,3,1/E:(1,2,3)(4,5)(6,7)/CRV:9.3,11.1/rA:29O1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s3;s3;s1s6s7;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.205593 0.000000 5.666930 1.579490 0.000000 3.600226 1.553342 2.623524 0.000000 3.600188 1.553338 2.623473 2.526269 0.000000 2.447315 2.580004 4.002658 1.555333 2.986791 0.000000 2.447317 2.579993 4.002615 2.986812 1.555331 2.573727 0.000000 6.552447 2.562904 1.555663 3.970979 3.070138 5.136986 4.463894 0.000000 5.956343 2.599372 1.553247 3.161949 3.161890 4.618629 4.618602 2.528358 0.000000 6.552594 2.562957 1.555668 3.070303 3.970983 4.464092 5.137023 2.510592 2.528372 0.000000 1.260540 2.995657 4.509984 2.552093 2.552063 1.526524 1.526524 5.378520 4.988895 5.378651 0.000000 4.539505 1.115448 2.167510 2.163167 2.163157 2.774455 2.774410 2.732867 3.521922 2.732923 3.278991 0.000000 3.658598 2.189903 2.902171 1.108056 2.789184 2.181082 3.381150 4.328597 2.851704 3.496597 2.855321 3.087334 0.000000 4.488518 2.202416 2.836953 1.104649 3.499781 2.172984 3.994652 4.257367 3.466674 2.676890 3.489208 2.524352 1.778203 0.000000 4.488494 2.202412 2.836842 3.499784 1.104652 3.994666 2.173001 2.676635 3.466526 4.257290 3.489203 2.524366 3.805705 4.365421 0.000000 3.658496 2.189894 2.902147 2.789145 1.108055 3.381053 2.181081 3.496493 2.851665 4.328613 2.855233 3.087321 2.593409 3.805689 1.778203 0.000000 2.567527 3.544034 4.828739 2.214097 3.968623 1.103867 3.502884 6.091839 5.254325 5.131401 2.155704 3.805143 2.504139 2.543565 5.021448 4.172101 0.000000 3.079533 2.857391 4.285003 2.181311 3.427450 1.110772 2.890384 5.255776 5.203134 4.547335 2.145151 2.595912 3.088827 2.470819 4.264137 4.088476 1.789195 0.000000 3.079561 2.857334 4.284911 3.427416 2.181311 2.890373 1.110771 4.547103 5.203066 5.255742 2.145161 2.595812 4.088514 4.264043 2.470877 3.088831 3.883443 2.766601 0.000000 2.567532 3.544029 4.828693 3.968665 2.214101 3.502887 1.103867 5.131167 5.254306 6.091865 2.155705 3.805090 4.172240 5.021458 2.543558 2.504177 4.294039 3.883441 1.789199 0.000000 6.408311 2.895785 2.222335 4.354803 2.809125 5.392967 4.219341 1.104694 2.758574 3.496340 5.325969 3.211820 4.576803 4.870502 2.141755 3.095139 6.375086 5.616843 4.407018 4.671196 0.000000 7.586686 3.528414 2.198316 4.799675 4.120882 6.084816 5.554799 1.106143 2.804820 2.690787 6.420971 3.709074 5.067022 4.928765 3.718734 4.411225 6.981779 6.210241 5.651105 6.201019 1.780294 0.000000 6.659163 2.760973 2.210876 4.215327 3.324731 5.170905 4.460564 1.107172 3.505806 2.810492 5.438459 2.466397 4.811681 4.437391 2.843692 4.032227 6.186307 5.057690 4.269124 5.182258 1.790476 1.787829 0.000000 5.704811 2.876591 2.216009 2.850175 3.555773 4.313292 4.817639 3.510336 1.105213 2.798274 4.845208 3.867434 2.266726 3.045187 4.133209 3.127029 4.739216 5.023393 5.494028 5.490328 3.802418 3.809718 4.384754 0.000000 5.704814 2.876620 2.216009 3.555858 2.850140 4.817673 4.313285 2.798195 1.105213 3.510345 4.845217 3.867446 3.127130 4.133363 3.045036 2.266731 5.490344 5.494102 5.023354 4.739216 2.572044 3.197684 3.803920 1.789369 0.000000 7.062295 3.557426 2.195001 4.163018 4.162971 5.663996 5.663970 2.753341 1.106469 2.753293 6.089371 4.346173 3.867765 4.292257 4.292119 3.867748 6.274821 6.190248 6.190177 6.274803 3.054844 2.572431 3.793251 1.782362 1.782359 0.000000 6.659224 2.760971 2.210882 3.324779 4.215304 4.460670 5.170882 2.810559 3.505815 1.107172 5.438509 2.466411 4.032225 2.843773 4.437342 4.811665 5.182398 4.269277 5.057600 6.186274 3.854368 3.093035 2.658027 3.803947 4.384762 3.793242 0.000000 7.586823 3.528441 2.198316 4.121076 4.799626 5.555005 6.084793 2.690721 2.804894 1.106143 6.421083 3.709068 4.411392 3.719053 4.928588 5.067023 6.201291 5.651329 6.210126 6.981736 3.697745 2.396489 3.092839 3.197884 3.809737 2.572454 1.787828 0.000000 6.408656 2.895934 2.222341 2.809439 4.354915 4.219725 5.393172 3.496332 2.758535 1.104692 5.326290 3.211996 3.095339 2.142202 4.870519 4.576887 4.671623 4.407426 5.616985 6.375286 4.383037 3.697751 3.854338 2.572084 3.802419 3.054669 1.790478 1.780291 0.000000 2.1577000 0.6232211 0.5639247 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5063 LenP2D= 17773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.74D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.100432865342 -466.225505852603 -0.125072987261 -466.377989891349 -0.152484038746 -465.855007033235 0.522982858114 -466.381676500945 -0.526669467710 -466.440161404788 -0.058484903843 -466.440400997548 -0.000239592760 -466.440464049679 -0.000063052131 -466.440466445290 -0.000002395611 -466.440227077139 0.000239368151 -466.440227892251 -0.000000815112 -466.440227836193 0.000000056058 -466.440227909989 -0.000000073796 -466.440227914012 -0.000000004023 -466.440227914269 -0.000000000257 -466.440227914286 -0.000000000017 -466.440227914282 0.000000000004 -466.440227914 17 4.646980142867e+02 -2.422088778152e+03 8.221454385934e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255918. IVT= 85184 IEndB= 85184 NGot= 2818572288 MDV= 2760904559 LenX= 2760904559 LenY= 2760882802 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34132823e+00 5.40792680e-05 5.04506735e-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 8 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 0.041544445 0.000000326 -0.023670672 0.006580410 -0.000034199 -0.010680963 -0.008456231 0.000111211 -0.004201453 0.004917183 -0.003009997 0.007324198 0.004942870 0.003056486 0.007305408 0.003708134 -0.000591053 -0.005655457 0.003729264 0.000557815 -0.005658045 -0.007348790 0.000530518 -0.000637821 -0.017009021 0.000031120 -0.006530839 -0.007364375 -0.000631522 -0.000601138 -0.015581392 0.000027516 0.024366308 -0.000828373 -0.000003866 0.008396407 -0.003512367 0.000929909 -0.006862457 -0.006476908 -0.004127936 0.000949463 -0.006469393 0.004105192 0.000925421 -0.003526581 -0.000913598 -0.006851473 0.005885164 -0.003832338 -0.000401664 -0.000246204 -0.000599079 0.009073617 -0.000245081 0.000597953 0.009087449 0.005873724 0.003827389 -0.000409717 0.003580326 0.004833895 -0.002148126 -0.006566755 -0.001377872 -0.000912120 0.001528066 0.001033424 0.007183854 0.004950443 -0.005068656 -0.001104005 0.004921539 0.005026081 -0.001075100 -0.007056013 0.000002936 -0.001331716 0.001539360 -0.001040617 0.007178385 -0.006579313 0.001381388 -0.000928331 0.003565867 -0.004822423 -0.002129414 0.041544445 0.007648761 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -466.452162139759 -466.452317507093 -0.000155367333 -466.452318418348 -0.000000911255 -466.452319489302 -0.000001070955 -466.452196067478 0.000123421824 -466.452195637808 0.000000429670 -466.452196405326 -0.000000767518 -466.452196525624 -0.000000120298 -466.452196535628 -0.000000010004 -466.452196535775 -0.000000000147 -466.452196535787 -0.000000000011 -466.452196535793 -0.000000000006 -466.452196536 12 4.639252141484e+02 -2.394346364641e+03 8.087319280406e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255918. IVT= 85184 IEndB= 85184 NGot= 2818572288 MDV= 2760904559 LenX= 2760904559 LenY= 2760882802 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O 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 -18.749576 -9.982492 -9.917653 -9.906950 -9.902549 -9.902540 -9.900960 -9.900945 -9.883799 -9.883787 -9.883011 -0.943420 -0.767524 -0.726000 -0.683228 -0.646215 -0.617397 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1.203461 1.259615 1.269623 1.279670 1.307524 1.316760 1.325695 1.435241 1.466442 1.654529 22.408676 22.508847 22.601634 22.608271 22.644787 22.648193 22.653522 22.677922 22.694290 22.696918 41.538105 29.117179 15.956990 15.961300 15.959024 15.955190 15.956168 15.956552 15.958087 15.955682 15.957033 15.956393 2.641219 1.312503 1.387878 1.397703 1.552161 1.321232 1.322875 1.397788 1.402468 1.313716 1.194254 1.090634 1.045788 1.016716 1.344051 1.041847 1.266030 1.294264 1.162262 1.094407 1.320003 1.118349 1.446602 1.120930 1.125815 1.496082 1.240816 1.410588 1.241083 1.414117 1.449220 2.289610 2.033222 1.066708 1.167925 1.052774 1.058946 1.063823 1.075533 0.840292 1.179141 1.145611 1.167604 1.244618 1.327010 1.097774 1.336876 0.959566 1.132058 1.172661 1.034441 1.142948 1.310557 1.377495 1.126270 1.161724 1.448799 1.470216 1.349696 1.557320 1.645254 1.258742 1.379038 1.291977 1.600850 1.370843 1.587905 1.754488 1.896926 1.588918 1.402591 1.799802 2.008607 1.927574 1.310208 1.780111 1.942772 2.470752 2.780512 1.926082 2.213127 2.758758 2.133029 2.405847 2.036640 2.927579 1.945233 1.968362 1.904568 2.233516 2.244692 1.660147 1.867462 2.387966 2.740439 2.594054 3.038651 2.626283 3.134308 3.060898 3.016361 3.157379 2.968985 3.086931 2.662859 2.639773 3.036269 2.750526 2.617603 2.636142 2.703687 2.602147 2.692045 2.705266 2.697802 2.643772 2.584249 2.660310 2.922948 2.889362 2.674435 3.032360 2.915589 5.109774 57.419559 57.409663 57.397233 57.414043 57.387407 57.399218 57.387310 57.389623 57.391417 57.382617 105.845173 4.639252141484D+02 PT1109.200S 2017-04-14T22:24:27.000+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 O 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 -0.186765 -0.032825 0.410662 -0.489083 -0.489030 -0.554115 -0.554150 -0.780918 -0.798304 -0.780969 0.191560 0.214062 0.225740 0.232835 0.232795 0.225739 0.243266 0.230123 0.230146 0.243259 0.224966 0.215823 0.215547 0.228000 0.227966 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13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13255 0.85914 0.97906 0.85706 1.04411 1.35905 0.96004 0.23555 0.44777 0.33076 1.17438 0.81407 0.72060 0.60304 0.85709 0.84978 0.89050 -0.01076 -0.01584 0.09424 1.17442 0.81402 0.72451 0.50024 0.84534 0.85103 0.84984 0.02728 -0.06640 -0.05340 1.17428 0.81418 0.72024 0.65655 0.84994 0.89853 0.91005 0.08144 0.16119 0.21097 1.17428 0.81418 0.72024 0.65655 0.84994 0.89852 0.91005 0.08146 0.16117 0.21095 1.17426 0.81414 0.72412 0.65649 0.88178 0.88954 0.90948 0.10399 0.16515 0.20559 1.17426 0.81414 0.72412 0.65649 0.88178 0.88955 0.90948 0.10398 0.16516 0.20558 1.17427 0.81424 0.72400 0.71315 0.90476 0.88696 0.90731 0.22278 0.17199 0.22465 1.17426 0.81426 0.72277 0.71602 0.91659 0.91983 0.86741 0.23523 0.24852 0.14070 1.17427 0.81424 0.72400 0.71315 0.90476 0.88696 0.90731 0.22277 0.17200 0.22465 1.17471 0.81388 0.79588 0.34985 0.82631 0.93124 0.66819 0.04266 0.05575 0.14102 0.51460 0.31170 0.51384 0.26926 0.51671 0.26025 0.51671 0.26025 0.51384 0.26926 0.50988 0.24893 0.50698 0.27716 0.50698 0.27717 0.50988 0.24893 0.51322 0.27012 0.51093 0.27761 0.51108 0.27884 0.51278 0.26688 0.51278 0.26688 0.51052 0.27811 0.51108 0.27884 0.51093 0.27761 0.51322 0.27012 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 O 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 -0.205094 0.022897 0.333118 -0.477357 -0.477347 -0.524538 -0.524537 -0.744110 -0.755582 -0.744113 0.200514 0.173700 0.216900 0.223045 0.223042 0.216900 0.241193 0.215856 0.215853 0.241192 0.216659 0.211460 0.210081 0.220346 0.220348 0.211371 0.210080 0.211460 0.216663 0.00000 -1.41823490e+00 -1.08833709e-04 5.05693452e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6048 -0.0003 1.2853 3.8271 -87.0720 -67.3904 -68.3953 -0.0015 4.4685 0.0003 -12.7861 6.8955 5.8906 -0.0015 4.4685 0.0003 -59.0898 -0.0090 4.5285 15.0350 -0.0095 13.7036 11.1654 -0.0037 -1.1244 0.0011 -2322.8838 -550.1183 -308.1324 -0.0499 39.6235 -0.0235 -0.0048 -27.5758 -0.0051 -431.2358 -395.3424 -145.1932 0.0020 -6.1499 -0.0084 0 -466.4521965 4.012E-9 4.457E-5 -9.5061261,5.126603,4.3795231,-0.0011129,3.3222441,0.000198 C01 [X(C10H18O1)] -1.4182349 -0.0001088 0.5056935 @ -0.000076457 0.000000119 -0.000001467 0.000323774 -0.000000011 0.000002097 -0.000138292 0.000000616 -0.000048647 -0.000083881 0.000035520 0.000030959 -0.000079887 -0.000033642 0.000031302 0.000029343 -0.000017406 -0.000029594 0.000028025 0.000017518 -0.000030842 0.000000411 -0.000021984 0.000009037 -0.000069803 -0.000001192 0.000004713 0.000006401 0.000024380 0.000008671 0.000006960 -0.000000245 0.000030390 -0.000044719 -0.000000713 -0.000015471 0.000012651 0.000002006 -0.000001512 0.000019878 0.000012243 0.000010076 0.000025045 -0.000014596 0.000010230 0.000012935 -0.000001170 -0.000002318 -0.000028118 -0.000001911 -0.000004976 -0.000011305 0.000009202 -0.000013787 -0.000011286 -0.000009115 -0.000013872 -0.000027975 0.000002015 -0.000005096 0.000018881 -0.000021757 -0.000004533 0.000011540 -0.000015396 0.000012647 -0.000007127 0.000004641 -0.000004687 0.000012578 0.000013214 0.000002623 0.000012932 -0.000013237 0.000002662 0.000030729 -0.000000113 0.000019548 -0.000007036 -0.000004503 -0.000005242 0.000011642 0.000015192 0.000012100 0.000022159 0.000020325 -0.000005011 136.1064 AuxInfo=1/0/N:8,9,10,4,5,6,7,2,11,3,1/E:(1,2,3)(4,5)(6,7)/CRV:9.3,11.1/rA:29O1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s3;s3;s1s6s7;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000007392 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:8,9,10,4,5,6,7,2,11,3,1/E:(1,2,3)(4,5)(6,7)/CRV:9.3,11.1/rA:29O1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s3;s3;s1s6s7;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28782.inp" -scrdir="/scratch/" chk=000007392-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000007392 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000041 0.005657 0.001891 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.747361e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 655.2370108551 146 336 146 43 43 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 29 29 29 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 0 136.1064 AuxInfo=1/0/N:8,9,10,4,5,6,7,2,11,3,1/E:(1,2,3)(4,5)(6,7)/CRV:9.3,11.1/rA:29O1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s3;s3;s1s6s7;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.205593 0.000000 5.666931 1.579490 0.000000 3.600226 1.553342 2.623524 0.000000 3.600188 1.553338 2.623473 2.526269 0.000000 2.447316 2.580004 4.002657 1.555332 2.986791 0.000000 2.447317 2.579993 4.002615 2.986812 1.555331 2.573727 0.000000 6.552447 2.562904 1.555663 3.970979 3.070138 5.136985 4.463894 0.000000 5.956343 2.599372 1.553247 3.161950 3.161890 4.618628 4.618602 2.528358 0.000000 6.552595 2.562957 1.555669 3.070304 3.970983 4.464092 5.137024 2.510593 2.528372 0.000000 1.260540 2.995656 4.509983 2.552092 2.552063 1.526524 1.526524 5.378519 4.988895 5.378651 0.000000 4.539505 1.115448 2.167511 2.163168 2.163156 2.774455 2.774411 2.732867 3.521922 2.732923 3.278992 0.000000 3.658598 2.189903 2.902170 1.108055 2.789183 2.181082 3.381149 4.328597 2.851704 3.496597 2.855321 3.087334 0.000000 4.488518 2.202415 2.836953 1.104649 3.499781 2.172984 3.994652 4.257367 3.466673 2.676890 3.489208 2.524353 1.778203 0.000000 4.488494 2.202413 2.836842 3.499785 1.104652 3.994666 2.173001 2.676634 3.466525 4.257291 3.489204 2.524366 3.805705 4.365421 0.000000 3.658496 2.189894 2.902146 2.789145 1.108055 3.381052 2.181080 3.496493 2.851664 4.328613 2.855234 3.087321 2.593409 3.805688 1.778203 0.000000 2.567528 3.544033 4.828738 2.214096 3.968622 1.103867 3.502884 6.091838 5.254324 5.131401 2.155703 3.805143 2.504139 2.543565 5.021448 4.172101 0.000000 3.079534 2.857391 4.285003 2.181311 3.427450 1.110772 2.890384 5.255776 5.203134 4.547335 2.145151 2.595913 3.088827 2.470819 4.264138 4.088476 1.789195 0.000000 3.079561 2.857335 4.284911 3.427416 2.181311 2.890373 1.110771 4.547103 5.203065 5.255743 2.145161 2.595812 4.088514 4.264044 2.470877 3.088830 3.883442 2.766601 0.000000 2.567532 3.544029 4.828693 3.968664 2.214101 3.502886 1.103866 5.131167 5.254305 6.091865 2.155705 3.805090 4.172240 5.021458 2.543558 2.504177 4.294039 3.883440 1.789199 0.000000 6.408311 2.895785 2.222335 4.354803 2.809125 5.392966 4.219341 1.104693 2.758573 3.496340 5.325969 3.211819 4.576802 4.870502 2.141756 3.095138 6.375085 5.616843 4.407019 4.671196 0.000000 7.586686 3.528414 2.198317 4.799675 4.120882 6.084816 5.554800 1.106144 2.804820 2.690787 6.420972 3.709074 5.067022 4.928766 3.718734 4.411224 6.981779 6.210242 5.651105 6.201019 1.780293 0.000000 6.659163 2.760973 2.210876 4.215327 3.324731 5.170905 4.460564 1.107172 3.505806 2.810492 5.438459 2.466397 4.811680 4.437390 2.843692 4.032226 6.186307 5.057690 4.269124 5.182257 1.790477 1.787830 0.000000 5.704811 2.876592 2.216009 2.850176 3.555774 4.313292 4.817639 3.510336 1.105213 2.798274 4.845208 3.867435 2.266726 3.045188 4.133209 3.127029 4.739216 5.023394 5.494029 5.490328 3.802417 3.809718 4.384754 0.000000 5.704813 2.876620 2.216009 3.555858 2.850140 4.817672 4.313285 2.798195 1.105212 3.510345 4.845217 3.867446 3.127129 4.133363 3.045036 2.266731 5.490343 5.494102 5.023354 4.739215 2.572044 3.197684 3.803920 1.789369 0.000000 7.062296 3.557426 2.195001 4.163019 4.162972 5.663996 5.663970 2.753342 1.106470 2.753293 6.089372 4.346173 3.867765 4.292257 4.292119 3.867748 6.274822 6.190249 6.190178 6.274803 3.054844 2.572431 3.793252 1.782362 1.782360 0.000000 6.659225 2.760971 2.210883 3.324780 4.215305 4.460671 5.170883 2.810559 3.505816 1.107173 5.438509 2.466411 4.032225 2.843774 4.437343 4.811665 5.182398 4.269278 5.057601 6.186274 3.854369 3.093036 2.658027 3.803948 4.384762 3.793243 0.000000 7.586824 3.528441 2.198317 4.121077 4.799626 5.555006 6.084794 2.690722 2.804894 1.106143 6.421083 3.709069 4.411392 3.719054 4.928588 5.067023 6.201291 5.651330 6.210127 6.981737 3.697744 2.396489 3.092840 3.197884 3.809737 2.572454 1.787828 0.000000 6.408657 2.895934 2.222340 2.809439 4.354915 4.219725 5.393172 3.496332 2.758535 1.104691 5.326289 3.211996 3.095338 2.142202 4.870519 4.576887 4.671622 4.407427 5.616985 6.375285 4.383036 3.697751 3.854337 2.572084 3.802419 3.054669 1.790478 1.780291 0.000000 C10H18O 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 0 136.1064 AuxInfo=1/0/N:8,9,10,4,5,6,7,2,11,3,1/E:(1,2,3)(4,5)(6,7)/CRV:9.3,11.1/rA:29O1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s3;s3;s1s6s7;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1576998 0.6232211 0.5639247 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= 5253 NPrTT= 25936 LenC2= 5063 LenP2D= 17773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.74D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.131936654075 -466.247808570845 -0.115871916770 -466.367680271726 -0.119871700881 -465.634005712774 0.733674558953 -466.367272656014 -0.733266943240 -466.452210857874 -0.084938201860 -466.452222610734 -0.000011752860 -466.452297679926 -0.000075069192 -466.452302008167 -0.000004328241 -466.452215343918 0.000086664249 -466.452215662348 -0.000000318430 -466.452215477465 0.000000184883 -466.452215730853 -0.000000253388 -466.452215733222 -0.000000002369 -466.452215733386 -0.000000000163 -466.452215733394 -0.000000000008 -466.452215733 16 4.639251054358e+02 -2.394346203676e+03 8.087318716520e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179124. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 1.22D+02 3.91D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 3.91D+01 1.97D+00. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 4.87D-02 2.98D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 1.61D-05 5.37D-04. 37 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 1.31D-09 3.50D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 6.00D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 388 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.747 0.000 101.100 3.551 0.000 91.327 192.999 -0.001 160.013 14.929 0.000 161.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1225.500S 2017-04-14T22:29:37.000+02:00 -18.74958 -9.98250 -9.91766 -9.90695 -9.90255 -9.90254 -9.90096 -9.90094 -9.88380 -9.88379 -9.88302 -0.94342 -0.76753 -0.72600 -0.68323 -0.64621 -0.61740 -0.61705 -0.56219 -0.54168 -0.48198 -0.47271 -0.42379 -0.40898 -0.40174 -0.39301 -0.39297 -0.37897 -0.37110 -0.36672 -0.34690 -0.33539 -0.32997 -0.32572 -0.32139 -0.30895 -0.30285 -0.29950 -0.29279 -0.27413 -0.26578 -0.26516 -0.19001 -0.06030 0.07017 0.08418 0.09501 0.09586 0.10023 0.11094 0.11570 0.11980 0.12239 0.12326 0.13927 0.15188 0.15537 0.16266 0.16553 0.17433 0.17485 0.18632 0.18760 0.19694 0.20221 0.20408 0.21257 0.21730 0.21926 0.23602 0.24426 0.26691 0.26857 0.29398 0.29431 0.30548 0.31146 0.31421 0.31998 0.33764 0.34586 0.36206 0.37639 0.37832 0.38502 0.39100 0.39976 0.40015 0.42121 0.43940 0.45262 0.47700 0.48942 0.51525 0.52230 0.52585 0.53366 0.56494 0.57206 0.58640 0.66526 0.70244 0.71962 0.75724 0.77237 0.82198 0.86488 0.89047 0.89227 0.94849 0.94924 0.95793 0.95914 0.99197 1.02389 1.04027 1.06949 1.07695 1.09999 1.10531 1.12589 1.13558 1.14705 1.15324 1.19849 1.20346 1.25962 1.26962 1.27967 1.30752 1.31676 1.32569 1.43525 1.46645 1.65453 22.40867 22.50884 22.60163 22.60827 22.64478 22.64819 22.65352 22.67792 22.69429 22.69692 41.53810 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 O 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 -0.205082 0.022737 0.333198 -0.477286 -0.477276 -0.524495 -0.524495 -0.744112 -0.755647 -0.744115 0.200437 0.173705 0.216893 0.223031 0.223028 0.216893 0.241192 0.215856 0.215852 0.241192 0.216661 0.211454 0.210081 0.220362 0.220364 0.211374 0.210080 0.211454 0.216664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.205082 0.196442 0.333198 -0.037362 -0.037355 -0.067447 -0.067451 -0.105916 -0.103548 -0.105916 0.200437 0.00000 -1.40610133e+00 3.99579781e-05 -5.38859086e-01 1.26747075e+02 -1.78827188e-04 1.01100047e+02 3.55069786e+00 4.14028798e-05 9.13271020e+01 -25.8067 -18.1567 -15.2900 -0.0011 -0.0009 -0.0002 20.9816 56.5544 149.3170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9699 56.4879 149.3046 157.0748 173.0935 217.4698 230.0486 236.9374 267.5624 319.9748 321.9631 374.8658 408.4113 409.2765 425.2664 462.8964 487.7883 515.3338 654.4682 735.1446 758.5504 765.0793 829.2815 893.6254 911.0081 918.3173 922.9843 931.7278 943.0115 977.7093 1007.6125 1016.5322 1036.7629 1066.4566 1099.8000 1108.5275 1161.5296 1167.4080 1220.7024 1221.3594 1235.1840 1254.0840 1259.4284 1278.9086 1297.2464 1317.1494 1319.1902 1338.1539 1356.2461 1372.9217 1375.1323 1401.8472 1437.2964 1446.5322 1458.7024 1463.3534 1464.0354 1469.1969 1476.6847 1483.4006 1489.7928 1496.3171 1635.0405 2917.5353 2962.3231 2967.1714 2969.0022 2969.7727 2975.9375 2983.6106 2988.9740 3048.6001 3053.5802 3060.2898 3062.8845 3066.5204 3067.9047 3067.9934 3069.9365 3073.2482 3075.3880 2.2410 5.7354 2.3850 2.8096 1.2451 1.7870 1.1003 1.1464 3.2098 2.1920 2.3110 2.0332 3.7615 2.0406 2.5986 2.1163 3.2978 2.3612 3.7909 3.5206 1.5655 2.6521 2.2051 1.4039 2.1250 1.6525 1.7949 1.2396 2.2088 1.8741 1.7116 1.3809 2.0010 1.1856 2.1252 2.3717 1.9987 1.4797 1.8186 2.7106 1.8026 1.8536 1.6108 1.3852 1.3602 1.3623 1.4281 1.5906 1.4887 1.2055 1.2077 1.2089 1.0925 1.0869 1.0582 1.0651 1.0467 1.0640 1.0844 1.0538 1.0617 1.0579 9.2221 1.0823 1.0649 1.0356 1.0651 1.0359 1.0374 1.0613 1.0602 1.1000 1.0999 1.0993 1.0988 1.0965 1.0980 1.0990 1.0971 1.0979 1.0983 0.0001 0.0108 0.0313 0.0408 0.0220 0.0498 0.0343 0.0379 0.1354 0.1322 0.1411 0.1683 0.3697 0.2014 0.2769 0.2672 0.4623 0.3695 0.9567 1.1210 0.5307 0.9146 0.8935 0.6606 1.0391 0.8211 0.9009 0.6340 1.1573 1.0555 1.0239 0.8407 1.2672 0.7945 1.5145 1.7171 1.5888 1.1882 1.5967 2.3823 1.6203 1.7176 1.5053 1.3348 1.3486 1.3925 1.4642 1.6782 1.6134 1.3387 1.3455 1.3997 1.3297 1.3399 1.3267 1.3438 1.3219 1.3532 1.3933 1.3662 1.3883 1.3956 14.5257 5.4281 5.5057 5.3718 5.5317 5.3827 5.4129 5.5664 5.5805 6.0232 6.0425 6.0661 6.0733 6.0753 6.0887 6.0946 6.0919 6.1095 6.1204 0.1621 4.0900 2.0320 0.4744 0.1433 0.0139 0.0007 0.0273 0.4058 0.0450 0.0187 0.3386 4.1756 1.3372 0.1439 0.3055 4.7146 1.1340 3.0488 0.5698 2.9294 7.9983 1.0855 1.2364 1.2800 1.3328 2.3824 1.8514 16.4323 11.4220 1.4470 1.9904 1.4345 0.2875 0.1473 8.6209 24.9189 3.0453 24.0781 13.4349 6.0881 6.7216 7.8239 8.2327 1.3873 6.6135 10.5242 7.3684 1.3048 27.4628 18.5055 14.0306 14.8907 19.4322 2.3860 4.2174 0.7692 2.3511 7.6943 8.4201 4.5111 29.7677 186.8712 27.3797 4.7192 27.7490 28.3851 33.2298 4.9828 18.5934 58.6632 26.3869 32.6895 0.0583 33.2513 37.0704 77.9346 0.5131 38.2659 58.1881 66.4326 8 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 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.01 -0.02 0.11 -0.01 -0.02 -0.11 0.00 0.03 0.11 0.00 0.03 -0.11 0.03 -0.06 0.12 0.00 0.14 0.00 -0.03 -0.06 -0.12 0.00 0.00 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