Gaussian 09 GINC-KIMIK2023 CBGUSER 000102684 EM64L-G09RevD.01 26-Jul-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:11,10,7,5,6,9,8,3,4,2,1/CRV:1.3,6.3,7.3,11.1/rA:27O1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s2;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1881.inp" -scrdir="/scratch/" chk=000102684.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102684 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 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 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 9 3 4 9 12 5 7 13 6 8 14 6 15 16 17 18 19 20 21 10 11 22 23 24 25 26 27 1.2266 1.5466 1.5403 1.5033 1.0971 1.5348 1.5239 1.0982 1.5279 1.4922 1.1004 1.5211 1.0947 1.097 1.095 1.097 1.0954 1.0949 1.0949 1.4999 1.3413 1.1042 1.0924 1.0952 1.0955 1.0865 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 2 2 2 5 5 7 2 2 2 6 6 8 3 3 3 6 6 15 4 4 4 5 5 17 3 3 3 19 19 20 4 4 10 1 1 2 8 8 8 23 23 24 8 8 26 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 9 9 9 10 10 10 10 10 10 11 11 11 4 9 12 9 12 12 5 7 13 7 13 13 6 8 14 8 14 14 6 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 10 11 11 2 22 22 23 24 25 24 25 25 26 27 27 105.4056 109.2608 111.8841 112.7599 110.0571 107.5376 105.8693 112.5164 110.4495 111.9428 108.4093 107.609 103.8146 116.2311 107.716 113.8451 107.1863 107.5833 104.437 111.9332 111.1091 111.9665 109.7607 107.6564 102.3872 113.0345 112.8644 111.3693 108.0662 108.9084 111.4151 110.6017 110.6726 107.9872 108.0221 108.0168 116.1681 121.9145 121.9174 123.4482 120.3033 116.2483 111.9033 110.1196 111.8266 108.2943 107.2598 107.2436 120.0102 124.8718 115.1146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 9 12 12 12 3 3 3 9 9 9 12 12 12 3 3 4 4 12 12 2 2 2 7 7 7 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 8 8 8 14 14 14 2 2 6 6 14 14 3 3 3 15 15 15 16 16 16 4 4 4 11 11 11 4 4 10 10 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 4 4 4 4 4 4 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 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 5 7 13 5 7 13 5 7 13 6 8 14 6 8 14 6 8 14 1 22 1 22 1 22 6 15 16 6 15 16 6 15 16 19 20 21 19 20 21 19 20 21 5 17 18 5 17 18 5 17 18 10 11 10 11 10 11 4 17 18 4 17 18 4 17 18 23 24 25 23 24 25 26 27 26 27 -1.9107 120.6635 -119.0657 119.5132 -117.9125 2.3582 -121.5175 1.0567 121.3275 26.639 152.4605 -86.8129 -92.4821 33.3393 154.0659 147.4486 -86.7299 33.9967 121.5374 -58.3217 -121.6059 58.535 -0.0973 -179.9564 -23.69 -145.0267 94.5792 -146.6287 92.0346 -28.3595 94.8279 -26.5088 -146.9029 -58.1723 61.9468 -178.3832 60.9145 -178.9664 -59.2964 179.9316 -59.9493 59.7207 -41.3567 -161.2752 74.5684 -168.6806 71.4009 -52.7554 72.4756 -47.4429 -171.5993 60.3976 -119.6334 -179.017 0.952 -60.3999 119.5691 40.2526 161.3252 -79.0935 161.5673 -77.3602 42.2211 -78.9332 42.1393 161.7206 -63.114 57.3899 176.5204 116.917 -122.579 -3.4485 179.8862 -0.8097 -0.1466 179.1575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4705 LenP2D= 16657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.97D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00406 0.00488 0.00678 0.00722 0.00901 0.01690 0.02153 0.02230 0.02913 0.03070 0.03830 0.04019 0.04161 0.04460 0.04637 0.04786 0.05023 0.05255 0.05398 0.05531 0.05617 0.05651 0.05839 0.06363 0.06693 0.06836 0.07069 0.07110 0.07278 0.09912 0.11001 0.13965 0.15000 0.15648 0.15974 0.15995 0.16001 0.16003 0.16031 0.16043 0.16196 0.16367 0.17933 0.20749 0.22002 0.24509 0.25191 0.25930 0.26545 0.28682 0.29270 0.29990 0.30640 0.31931 0.33003 0.33394 0.33689 0.33867 0.33970 0.34005 0.34111 0.34155 0.34207 0.34229 0.34244 0.34262 0.34328 0.34552 0.34891 0.35365 0.36020 0.38077 0.58135 0.89116 RFO step: Lambda=-1.76757654D-08. 1 2 0.00110915 0.00000068 0.00000074 0.00000047 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 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 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 2.37234 2.98955 2.99888 2.86875 2.08739 2.94383 2.91188 2.10054 2.92548 2.88795 2.10238 2.91791 2.08771 2.09479 2.08677 2.09360 2.09088 2.08874 2.09031 2.87433 2.57006 2.11981 2.09222 2.09411 2.08472 2.07161 2.06972 1.83871 1.90987 1.93899 1.95040 1.94133 1.88493 1.83752 1.97194 1.88895 1.99594 1.87662 1.88826 1.81541 2.00024 1.83518 2.06370 1.86711 1.86619 1.81825 1.95677 1.91508 1.97698 1.92065 1.87600 1.79315 1.95936 1.93251 1.98135 1.91794 1.87943 1.93243 1.94632 1.93585 1.88326 1.88147 1.88208 2.01182 2.14873 2.12245 2.17950 2.10385 1.99960 1.94468 1.93313 1.94763 1.86532 1.88268 1.88719 2.11440 2.13670 2.03206 0.07602 2.26595 -1.92667 2.17536 -1.91789 0.17267 -2.02808 0.16185 2.25241 0.37666 2.65599 -1.58324 -1.69578 0.58354 2.62750 2.47923 -1.52462 0.51933 2.08224 -1.03606 -2.17129 0.99359 -0.03061 3.13428 -0.50374 -2.64799 1.55199 -2.67867 1.46026 -0.62294 1.50748 -0.63677 -2.71997 -1.04444 1.05273 -3.13245 1.05725 -3.12876 -1.03076 -3.13540 -1.03822 1.05978 -0.69010 -2.82507 1.35698 -2.93117 1.21705 -0.88409 1.24662 -0.88835 -2.98948 1.10440 -2.05746 -3.02762 0.09371 -0.92175 2.19957 0.74579 2.86583 -1.31162 2.87677 -1.28637 0.81936 -1.30611 0.81394 2.91967 -1.08697 0.98700 3.09050 2.07455 -2.13466 -0.03116 -3.12979 0.00258 -0.00972 3.12265 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00016 0.00008 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00005 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00004 -0.00009 -0.00002 0.00013 0.00004 -0.00010 -0.00003 0.00002 0.00000 0.00007 -0.00007 0.00000 0.00015 0.00002 0.00001 -0.00012 0.00004 -0.00009 -0.00007 -0.00002 0.00004 -0.00002 -0.00003 0.00010 0.00003 -0.00012 0.00006 -0.00001 0.00005 -0.00001 0.00000 -0.00006 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00002 -0.00003 0.00007 0.00005 0.00005 -0.00007 0.00002 0.00085 0.00094 0.00095 0.00098 0.00106 0.00108 0.00079 0.00088 0.00089 -0.00082 -0.00083 -0.00093 -0.00080 -0.00081 -0.00091 -0.00079 -0.00081 -0.00090 -0.00002 0.00012 0.00005 0.00018 0.00012 0.00025 -0.00057 -0.00049 -0.00062 -0.00062 -0.00054 -0.00067 -0.00062 -0.00054 -0.00068 -0.00038 -0.00041 -0.00041 -0.00035 -0.00038 -0.00038 -0.00039 -0.00042 -0.00042 0.00047 0.00052 0.00057 0.00039 0.00045 0.00050 0.00056 0.00061 0.00066 0.00004 -0.00002 0.00018 0.00012 0.00008 0.00002 0.00003 -0.00011 -0.00008 -0.00006 -0.00020 -0.00017 0.00003 -0.00011 -0.00008 0.00079 0.00071 0.00073 0.00085 0.00077 0.00079 0.00005 -0.00003 -0.00001 -0.00010 0.00001 0.00002 0.00004 -0.00003 -0.00002 -0.00005 -0.00003 -0.00001 -0.00005 0.00005 -0.00001 -0.00007 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 -0.00005 -0.00009 0.00011 0.00001 0.00000 -0.00006 0.00002 -0.00005 0.00006 -0.00003 0.00005 -0.00001 0.00012 0.00005 0.00006 -0.00013 -0.00010 0.00001 -0.00006 -0.00004 0.00007 0.00002 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00004 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00006 -0.00010 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00008 0.00007 0.00022 0.00026 0.00031 0.00033 0.00037 0.00042 0.00024 0.00028 0.00033 -0.00018 -0.00002 -0.00005 -0.00019 -0.00003 -0.00006 -0.00026 -0.00011 -0.00014 -0.00011 -0.00010 -0.00006 -0.00005 0.00002 0.00003 -0.00020 -0.00026 -0.00018 -0.00021 -0.00027 -0.00020 -0.00029 -0.00035 -0.00028 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00006 -0.00001 -0.00002 -0.00002 0.00006 0.00006 0.00013 -0.00014 -0.00014 -0.00007 0.00006 0.00006 0.00013 0.00011 0.00009 0.00026 0.00025 0.00005 0.00004 0.00011 0.00006 0.00005 0.00008 0.00003 0.00002 0.00014 0.00009 0.00008 0.00096 0.00097 0.00091 0.00098 0.00099 0.00093 -0.00034 0.00012 -0.00035 0.00010 0.00000 -0.00002 -0.00013 0.00006 -0.00002 -0.00006 -0.00004 0.00000 -0.00001 0.00010 -0.00001 -0.00009 -0.00002 -0.00002 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00005 -0.00003 -0.00001 -0.00003 -0.00004 -0.00002 0.00006 -0.00014 -0.00011 0.00023 0.00005 -0.00010 -0.00009 0.00004 -0.00005 0.00013 -0.00010 0.00005 0.00015 0.00014 0.00005 -0.00006 -0.00008 -0.00019 -0.00006 -0.00009 0.00000 0.00005 -0.00001 0.00009 0.00003 -0.00018 0.00009 0.00002 0.00010 -0.00005 0.00001 -0.00007 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00005 -0.00005 0.00000 0.00004 0.00005 -0.00015 -0.00002 0.00000 0.00007 0.00006 0.00006 -0.00015 0.00009 0.00108 0.00120 0.00126 0.00131 0.00143 0.00149 0.00104 0.00116 0.00122 -0.00099 -0.00086 -0.00098 -0.00098 -0.00085 -0.00097 -0.00106 -0.00092 -0.00104 -0.00013 0.00001 -0.00001 0.00013 0.00014 0.00028 -0.00077 -0.00074 -0.00081 -0.00083 -0.00081 -0.00087 -0.00092 -0.00089 -0.00095 -0.00041 -0.00044 -0.00044 -0.00040 -0.00043 -0.00044 -0.00040 -0.00043 -0.00044 0.00053 0.00058 0.00070 0.00026 0.00031 0.00043 0.00062 0.00067 0.00079 0.00015 0.00007 0.00044 0.00036 0.00013 0.00006 0.00014 -0.00005 -0.00003 0.00002 -0.00016 -0.00015 0.00017 -0.00001 0.00000 0.00175 0.00168 0.00164 0.00183 0.00176 0.00171 -0.00029 0.00009 -0.00037 0.00000 2.37235 2.98953 2.99876 2.86880 2.08737 2.94377 2.91184 2.10053 2.92546 2.88805 2.10238 2.91782 2.08769 2.09476 2.08679 2.09357 2.09086 2.08873 2.09029 2.87430 2.57004 2.11975 2.09220 2.09410 2.08468 2.07157 2.06970 1.83876 1.90973 1.93889 1.95063 1.94138 1.88483 1.83743 1.97198 1.88890 1.99607 1.87653 1.88831 1.81556 2.00038 1.83524 2.06363 1.86702 1.86600 1.81819 1.95669 1.91508 1.97703 1.92064 1.87609 1.79318 1.95919 1.93261 1.98137 1.91804 1.87938 1.93243 1.94625 1.93589 1.88327 1.88148 1.88210 2.01181 2.14869 2.12250 2.17945 2.10385 1.99965 1.94473 1.93298 1.94761 1.86532 1.88276 1.88724 2.11446 2.13655 2.03214 0.07710 2.26715 -1.92542 2.17667 -1.91646 0.17416 -2.02705 0.16301 2.25362 0.37567 2.65513 -1.58422 -1.69677 0.58270 2.62653 2.47818 -1.52554 0.51829 2.08211 -1.03605 -2.17130 0.99372 -0.03047 3.13456 -0.50451 -2.64874 1.55118 -2.67950 1.45945 -0.62381 1.50656 -0.63766 -2.72093 -1.04485 1.05230 -3.13290 1.05685 -3.12919 -1.03120 -3.13580 -1.03866 1.05934 -0.68957 -2.82449 1.35768 -2.93092 1.21735 -0.88366 1.24724 -0.88767 -2.98869 1.10455 -2.05739 -3.02718 0.09407 -0.92162 2.19963 0.74593 2.86579 -1.31165 2.87679 -1.28654 0.81922 -1.30594 0.81392 2.91968 -1.08522 0.98868 3.09214 2.07638 -2.13290 -0.02945 -3.13007 0.00266 -0.01008 3.12265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.004347 0.001109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.093942e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 9 3 4 9 12 5 7 13 6 8 14 6 15 16 17 18 19 20 21 10 11 22 23 24 25 26 27 1.2554 1.582 1.5869 1.5181 1.1046 1.5578 1.5409 1.1116 1.5481 1.5282 1.1125 1.5441 1.1048 1.1085 1.1043 1.1079 1.1064 1.1053 1.1061 1.521 1.36 1.1218 1.1072 1.1082 1.1032 1.0963 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 9 2 2 2 5 5 7 2 2 2 6 6 8 3 3 3 6 6 15 4 4 4 5 5 17 3 3 3 19 19 20 4 4 10 1 1 2 8 8 8 23 23 24 8 8 26 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 9 9 9 10 10 10 10 10 10 11 11 11 4 9 12 9 12 12 5 7 13 7 13 13 6 8 14 8 14 14 6 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 10 11 11 2 22 22 23 24 25 24 25 25 26 27 27 105.3502 109.4277 111.0962 111.7495 111.2299 107.9986 105.282 112.9838 108.2287 114.3589 107.5227 108.1892 104.0155 114.6055 105.1482 118.241 106.9773 106.9249 104.1781 112.1149 109.7261 113.2724 110.045 107.4868 102.74 112.2632 110.7249 113.5232 109.8901 107.6832 110.7199 111.5159 110.9162 107.9028 107.8002 107.8352 115.2686 123.1133 121.6076 124.8762 120.5416 114.5687 111.4221 110.7603 111.5911 106.8751 107.8699 108.1278 121.146 122.4238 116.4282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 9 9 9 12 12 12 3 3 3 9 9 9 12 12 12 3 3 4 4 12 12 2 2 2 7 7 7 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 8 8 8 14 14 14 2 2 6 6 14 14 3 3 3 15 15 15 16 16 16 4 4 4 11 11 11 4 4 10 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 4 4 4 4 4 4 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 5 7 13 5 7 13 5 7 13 6 8 14 6 8 14 6 8 14 1 22 1 22 1 22 6 15 16 6 15 16 6 15 16 19 20 21 19 20 21 19 20 21 5 17 18 5 17 18 5 17 18 10 11 10 11 10 11 4 17 18 4 17 18 4 17 18 23 24 25 23 24 25 26 27 26 4.3558 129.8295 -110.3902 124.6391 -109.8872 9.8931 -116.2006 9.2731 129.0534 21.5811 152.1771 -90.7131 -97.1613 33.4346 150.5445 142.0496 -87.3544 29.7554 119.3035 -59.3619 -124.406 56.9286 -1.7537 179.5809 -28.8624 -151.7189 88.9224 -153.4765 83.667 -35.6917 86.3722 -36.4843 -155.843 -59.842 60.3171 -179.4764 60.5762 -179.2647 -59.0582 -179.645 -59.4858 60.7207 -39.54 -161.8645 77.7493 -167.9439 69.7316 -50.6546 71.4261 -50.8985 -171.2847 63.2773 -117.8839 -173.4696 5.3692 -52.8127 126.0262 42.7305 164.2001 -75.1501 164.8266 -73.7038 46.946 -74.8343 46.6353 167.285 -62.2789 56.5507 177.0726 118.8631 -122.3073 -1.7854 -179.3237 0.1476 -0.5566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,10,7,5,6,9,8,3,4,2,1/CRV:1.3,6.3,7.3,11.1/rA:27O1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s2;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.407773 0.000000 3.460691 1.546612 0.000000 3.505865 1.540315 2.455663 0.000000 4.651322 2.458808 1.534787 2.376004 0.000000 4.420542 2.414717 2.415278 1.527872 1.521143 0.000000 4.223899 2.553301 1.523885 3.573150 2.534906 3.716651 0.000000 3.605694 2.575071 3.790773 1.492190 3.753090 2.530686 4.960451 0.000000 1.226623 1.503325 2.487151 2.534605 3.510000 3.238058 3.572461 2.889539 0.000000 3.544886 3.149248 4.622411 2.539747 4.904801 3.899615 5.527680 1.499883 3.318259 0.000000 4.423888 3.614876 4.597632 2.478274 4.292114 2.830875 5.935881 1.341289 3.651411 2.485144 0.000000 2.510098 1.097053 2.204624 2.176040 3.229331 3.323478 2.568915 3.054913 2.111264 3.142881 4.286660 0.000000 3.393400 2.187431 1.098187 3.197151 2.150848 2.936932 2.130910 4.333727 2.457878 5.213577 4.954841 2.942149 0.000000 4.245963 2.148282 2.893820 1.100438 2.668616 2.130482 3.619479 2.104685 3.416126 2.774550 3.161505 2.332055 3.848602 0.000000 5.319515 3.364648 2.192962 3.351503 1.094700 2.181290 3.073577 4.610782 4.158608 5.860456 4.930618 4.199571 2.338710 3.728108 0.000000 5.362238 3.006504 2.184411 2.762020 1.096985 2.155361 2.597293 4.190190 4.303297 5.217065 4.839624 3.490655 3.017103 2.596732 1.769241 0.000000 5.428642 3.392502 3.379828 2.200581 2.174083 1.094964 4.518604 2.924409 4.275371 4.307618 2.972966 4.179261 3.954321 2.427509 2.654145 2.406883 0.000000 4.312977 2.801011 2.783110 2.200060 2.133598 1.096994 4.253350 2.784712 3.110130 4.218689 2.708107 3.853767 2.898937 3.069938 2.388893 3.030017 1.783489 0.000000 4.697824 2.806278 2.177380 3.535557 2.809247 3.868920 1.095366 4.929701 4.088416 5.369794 6.007993 2.543682 3.059422 3.247180 3.536667 2.469545 4.498576 4.630706 0.000000 3.864934 2.823389 2.166873 4.135854 3.486898 4.510368 1.094937 5.370132 3.516945 5.719048 6.413835 2.596486 2.468893 4.257271 4.004408 3.661620 5.406406 4.931469 1.771849 0.000000 5.137413 3.504327 2.167766 4.392799 2.785105 4.204366 1.094940 5.828871 4.431067 6.528686 6.688532 3.650381 2.468451 4.439030 2.958283 2.768806 4.912508 4.675620 1.772243 1.771837 0.000000 2.022568 2.224323 2.802346 2.867988 3.530577 3.107325 4.120101 3.091830 1.104224 3.839829 3.450559 3.088673 2.466404 3.908830 3.946266 4.495394 4.122378 2.611054 4.757879 4.195923 4.802272 0.000000 2.678208 2.894754 4.440759 2.859171 5.058350 4.275008 5.243885 2.159987 2.775264 1.092437 3.196031 2.722951 4.927022 3.213920 6.002963 5.454212 4.898657 4.511078 5.189966 5.232324 6.291339 3.479049 0.000000 4.237220 3.477636 4.870760 2.791301 5.078019 4.210130 5.549072 2.139941 4.011367 1.095245 3.209499 3.224010 5.635391 2.575828 6.111454 5.159751 4.480246 4.765020 5.177238 5.784494 6.557371 4.662064 1.773170 0.000000 4.214848 4.164154 5.628067 3.482423 5.841817 4.690298 6.600308 2.161389 4.106132 1.095504 2.619946 4.207195 6.139386 3.751362 6.743061 6.190538 4.988198 4.871925 6.463972 6.772066 7.591524 4.475785 1.761739 1.763815 0.000000 4.922140 4.513460 5.609164 3.467136 5.376116 3.916058 6.930825 2.106517 4.352583 2.698242 1.086533 5.084217 5.921670 4.069684 6.000774 5.912959 3.992250 3.722701 6.988339 7.335157 7.722919 4.142677 3.431893 3.476513 2.367708 0.000000 4.958582 3.928446 4.575764 2.774732 4.000070 2.503102 5.995852 2.151450 4.012003 3.499480 1.081850 4.772285 4.831993 3.503627 4.434433 4.611776 2.482562 2.154586 6.150683 6.588273 6.601464 3.576314 4.152152 4.150242 3.701308 1.829961 0.000000 1.4717640 0.9154735 0.6801121 -9.90385 -9.89012 -9.88940 -9.88437 -9.88074 -9.87902 -0.97061 -0.79604 -0.73300 -0.68083 -0.66846 -0.62035 -0.60373 -0.55175 -0.52175 -0.51265 -0.47401 -0.44042 -0.43707 -0.40615 -0.40010 -0.38533 -0.37817 -0.37166 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-0.04276 0.19568 -0.14782 0.11421 -0.31036 -0.11857 -0.40511 0.10513 0.43591 -0.25088 0.00571 0.07914 0.12571 0.35616 0.30408 -0.95771 -0.18979 0.96681 0.12480 0.54862 0.77358 -0.29192 -1.06334 0.55071 0.23483 -0.29638 -0.93276 1.11399 0.32111 0.72122 0.24860 0.13292 -0.70978 -0.13906 -0.62225 -0.79983 0.03741 0.81408 0.16042 -0.08383 0.11894 -0.05763 -1.01331 -0.18117 0.49106 0.53911 0.00111 -0.02689 0.07685 0.35527 1.72448 2.02208 -0.28230 0.78372 -0.96560 0.52194 0.00406 -0.13012 -0.69410 -0.04650 0.23161 -0.45073 -0.38780 -0.63570 0.49691 -0.45594 0.27349 0.43464 0.07560 -0.21014 -0.21607 0.99427 0.65799 -0.76276 -1.83781 -0.95089 0.93520 1.47535 2.86770 -0.14089 -1.09453 0.42806 0.04780 -0.04876 -0.01786 -0.04768 -0.05130 0.03224 0.09048 0.03791 -0.02078 0.03900 0.08220 0.00763 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 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 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 1.13251 0.85916 0.97816 0.84610 0.95868 1.08970 1.33354 0.34278 0.20665 0.42790 1.17426 0.81397 0.72795 0.61414 0.86369 0.89901 0.90083 0.05469 0.05139 0.12745 1.17431 0.81409 0.72667 0.55072 0.86010 0.86558 0.90384 0.01302 0.05942 0.10431 1.17426 0.81399 0.72597 0.59023 0.88702 0.85616 0.91236 0.00191 0.01570 0.18767 1.17426 0.81414 0.72362 0.62139 0.88268 0.87096 0.92601 0.11665 0.09447 0.27940 1.17424 0.81414 0.72359 0.62397 0.86990 0.90885 0.90601 0.09688 0.24425 0.16362 1.17422 0.81428 0.72808 0.69461 0.89840 0.92771 0.89820 0.18623 0.24332 0.19507 1.17443 0.81394 0.76028 0.34237 0.89871 0.82579 0.84718 -0.14512 0.01293 -0.02178 1.17464 0.81383 0.80308 0.45852 0.66156 0.86954 0.95559 0.16086 0.08315 0.17656 1.17415 0.81425 0.72418 0.73014 0.92662 0.91846 0.90963 0.22443 0.20660 0.21032 1.17437 0.81414 0.74651 0.63267 0.92827 0.85434 0.86494 0.23502 0.27143 0.22695 0.51806 0.21261 0.52243 0.23620 0.51788 0.24031 0.52038 0.25263 0.51898 0.26381 0.51908 0.23417 0.51855 0.27080 0.51526 0.26818 0.51509 0.25475 0.51539 0.26295 0.51889 0.28892 0.51280 0.22259 0.51341 0.26447 0.51367 0.25814 0.51806 0.26491 0.52155 0.24256 1.1575 2.9173 0.4166 3.1661 -66.0338 -79.0212 -65.4758 -0.0398 -1.1723 -2.2279 4.1432 -8.8443 4.7011 -0.0398 -1.1723 -2.2279 -8.3038 25.8296 -4.4319 4.9542 -7.7569 -3.9361 -0.1957 -0.4097 3.2174 3.6153 -1400.7716 -857.2484 -296.1798 10.1771 -9.3541 -12.7892 -6.0602 -10.0308 18.3907 -374.7027 -294.7156 -177.8394 -2.2019 0.0989 -3.3429 0 0 0 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:11,10,7,5,6,9,8,3,4,2,1/CRV:1.3,6.3,7.3,11.1/rA:27O1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s2;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.461713 0.000000 3.524193 1.582004 0.000000 3.594939 1.586941 2.519979 0.000000 4.762715 2.495721 1.557808 2.415597 0.000000 4.557016 2.470820 2.447309 1.548095 1.544090 0.000000 4.200248 2.604001 1.540901 3.730258 2.604086 3.819047 0.000000 3.661125 2.621727 3.871390 1.528236 3.855896 2.640277 5.110556 0.000000 1.255390 1.518077 2.530794 2.570664 3.604322 3.338372 3.559820 2.899889 0.000000 3.650365 3.200720 4.706555 2.575559 4.975167 3.993467 5.663113 1.521028 3.371298 0.000000 4.443620 3.676027 4.699205 2.540871 4.470375 3.014393 6.100104 1.360017 3.648273 2.516247 0.000000 2.577511 1.104600 2.231778 2.237864 3.225015 3.366532 2.617572 3.120908 2.135646 3.204644 4.363813 0.000000 3.448445 2.199646 1.111556 3.178676 2.169108 2.884427 2.163158 4.314056 2.472598 5.245106 4.919439 2.994004 0.000000 4.296874 2.163060 2.965640 1.112532 2.697956 2.154096 3.825064 2.136156 3.425308 2.740800 3.254405 2.341201 3.865246 0.000000 5.498540 3.441329 2.223307 3.414633 1.104771 2.225470 3.083714 4.755671 4.326425 5.979276 5.163569 4.223635 2.399003 3.765702 0.000000 5.398153 2.979137 2.195741 2.770193 1.108514 2.187779 2.696688 4.259462 4.332642 5.206142 5.018853 3.393299 3.060777 2.584598 1.784742 0.000000 5.561052 3.454266 3.442250 2.216158 2.228162 1.104271 4.680927 3.022852 4.369882 4.373976 3.173680 4.227262 3.929649 2.460702 2.709481 2.500763 0.000000 4.462637 2.858419 2.803899 2.199525 2.185322 1.107887 4.311694 2.865395 3.224334 4.326765 2.842938 3.910367 2.809388 3.084773 2.495910 3.095286 1.786074 0.000000 4.674726 2.860185 2.192030 3.747295 2.876100 4.019889 1.106444 5.145844 4.086708 5.538453 6.259817 2.559146 3.093086 3.515581 3.529170 2.545529 4.722880 4.742257 0.000000 3.788910 2.875665 2.201230 4.285297 3.562522 4.604484 1.105316 5.491880 3.463980 5.850038 6.520838 2.688215 2.515728 4.460085 4.040215 3.757312 5.554699 4.972821 1.788248 0.000000 5.131288 3.566345 2.194294 4.547654 2.867299 4.303263 1.106145 5.985437 4.439954 6.671140 6.865229 3.707649 2.515268 4.650884 2.957810 2.927434 5.080115 4.726685 1.787752 1.787238 0.000000 2.065325 2.231360 2.831759 2.861840 3.634027 3.187436 4.100757 3.062526 1.121753 3.879309 3.395594 3.114040 2.429297 3.900415 4.145050 4.555508 4.195411 2.706566 4.767105 4.127704 4.799881 0.000000 2.792988 2.909710 4.491249 2.879556 5.102346 4.364906 5.293999 2.183906 2.834062 1.107157 3.242902 2.720582 4.965265 3.132846 6.110741 5.387769 4.962675 4.643475 5.235712 5.281015 6.355349 3.556114 0.000000 4.386261 3.548446 4.965340 2.826696 5.111186 4.260106 5.734182 2.176334 4.091215 1.108153 3.255346 3.319015 5.690334 2.530972 6.172327 5.102578 4.490764 4.830511 5.395571 5.994770 6.742038 4.716117 1.779355 0.000000 4.281538 4.211545 5.713280 3.527981 5.938526 4.813065 6.729358 2.182994 4.137199 1.103184 2.643302 4.263108 6.157123 3.746857 6.895446 6.216269 5.092474 5.004511 6.637769 6.879421 7.731044 4.497884 1.786728 1.790460 0.000000 4.947486 4.585958 5.720817 3.542398 5.563942 4.108947 7.095161 2.143288 4.363587 2.747525 1.096251 5.171647 5.900891 4.162598 6.251875 6.093628 4.198887 3.884412 7.239778 7.438527 7.900162 4.112007 3.504462 3.537778 2.408134 0.000000 4.942154 3.957757 4.640885 2.804762 4.174712 2.669465 6.131069 2.155587 3.972050 3.529794 1.095250 4.822091 4.735899 3.600039 4.666817 4.825788 2.708232 2.241146 6.388248 6.655671 6.750637 3.468716 4.192513 4.191915 3.737744 1.862824 0.000000 1.4331121 0.8768227 0.6502496 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4694 LenP2D= 16538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.16D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.919212639423 -465.024759243936 -0.105546604513 -465.145714724386 -0.120955480450 -464.600353805247 0.545360919140 -465.147022093814 -0.546668288567 -465.209147415225 -0.062125321412 -465.209416755806 -0.000269340580 -465.209473137114 -0.000056381308 -465.209474684755 -0.000001547641 -465.209629340860 -0.000154656104 -465.209629428471 -0.000000087611 -465.209629491684 -0.000000063213 -465.209629600446 -0.000000108763 -465.209629609151 -0.000000008705 -465.209629610095 -0.000000000944 -465.209629610106 -0.000000000011 -465.209629610105 0.000000000001 -465.209629610 17 4.635284753091e+02 -2.367572318775e+03 7.959941726509e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.55382357e-01 1.14775555e+00 1.63884430e-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 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 -0.008368325 -0.043381811 0.005235385 0.000010023 -0.008473697 0.005122083 0.011846692 0.003113883 0.005053449 -0.003745303 0.014672856 -0.007364020 0.004075349 0.007360557 -0.005114878 0.008472842 0.009355965 0.000483894 0.003259287 -0.005641978 -0.000430451 -0.002239015 -0.008854094 0.003706707 0.002117082 0.026724940 -0.000490378 -0.007826565 0.000643319 0.001680499 -0.016657693 0.003572673 -0.008580262 0.002011890 -0.004453345 0.003015937 -0.000043828 -0.003469355 -0.007103961 0.002701836 0.000820570 0.007256114 0.005314910 0.003393296 -0.003477428 0.003463266 0.001359439 0.006081301 -0.005247095 0.004708170 -0.000741264 -0.006043674 -0.002009467 -0.004261768 -0.001774510 0.002455994 0.006042514 0.002699558 -0.006935908 0.001641739 0.006597798 0.002715045 -0.001304028 0.000400177 0.006531902 -0.009613243 0.004736937 -0.007792329 0.000708045 0.002124314 -0.000125621 0.008551416 -0.005378026 -0.000195545 -0.001354165 -0.007545157 -0.000985824 -0.001027960 0.005037230 0.004890364 -0.003715276 0.043381811 0.007898841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -465.219214048358 -465.219228255817 -0.000014207459 -465.219228158512 0.000000097305 -465.219228292373 -0.000000133861 -465.219228309220 -0.000000016847 -465.219228310684 -0.000000001464 -465.219228310757 -0.000000000074 -465.219228310783 -0.000000000026 -465.219228310782 0.000000000002 -465.219228311 9 4.627459877524e+02 -2.343902156188e+03 7.846495328395e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 O O O O O O O O O O O O O O O O O O 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 -18.762734 -9.982603 -9.917236 -9.916297 -9.915703 -9.911700 -9.899240 -9.898983 -9.890185 -9.887304 -9.886100 -0.953207 -0.782659 -0.724833 -0.676439 -0.662758 -0.616825 -0.601359 -0.550165 -0.519444 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1.449799 1.527999 1.700983 22.381475 22.501147 22.520449 22.599925 22.627566 22.648711 22.661994 22.675729 22.698780 22.715514 41.533785 29.117180 15.955675 15.957838 15.959264 15.956899 15.956170 15.957343 15.957161 15.956919 15.955813 15.955509 2.679747 1.326897 1.441258 1.408565 1.503304 1.404115 1.460718 1.459740 1.431785 1.203135 1.239484 1.096223 1.052119 0.995999 1.181908 1.323030 1.542373 1.176791 1.346365 1.127181 1.192324 1.479438 1.185007 1.397349 1.379722 1.295771 1.192171 1.409168 1.396203 1.202271 2.157064 2.063081 1.361651 1.101070 1.068167 1.030536 1.113009 1.185268 1.110092 1.141098 1.140914 1.217887 1.118125 1.161014 1.232842 1.120951 1.153909 1.143466 1.028029 1.243066 1.343738 1.157061 1.403259 1.030775 1.448175 1.001245 1.462136 1.246102 1.377138 1.328717 1.310584 1.637474 1.357996 1.481349 1.826307 1.899410 1.469853 1.704334 1.788044 2.091581 2.058990 1.698710 2.171202 1.837273 2.152853 2.034254 2.145220 1.805061 2.122344 2.516067 2.128238 2.263150 1.970996 2.269678 2.903277 1.735626 2.203283 2.039774 2.136994 2.052751 2.498794 2.205074 2.400730 2.618149 2.926970 2.911721 3.012954 2.988373 2.971005 2.944705 3.098647 2.903997 2.821953 2.684480 2.830459 2.700699 2.583137 2.648970 2.688275 2.796140 2.675896 2.788389 2.790035 2.709985 2.591483 2.660317 2.861085 2.868761 3.090634 5.082997 57.413169 57.400454 57.411924 57.404064 57.401652 57.399313 57.388703 57.380763 57.389138 57.390394 105.843921 4.627459877524D+02 PT1486.600S 2017-07-26T17:17:42.000+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 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 -0.175165 -0.227380 -0.072058 -0.165271 -0.503572 -0.525460 -0.760126 0.491255 -0.157332 -0.838782 -0.748633 0.269335 0.241365 0.241815 0.226997 0.217211 0.246747 0.210651 0.216556 0.230157 0.221663 0.192190 0.264610 0.222125 0.228184 0.217030 0.235889 0.00000 -9.91170 -9.89924 -9.89898 -9.89019 -9.88730 -9.88610 -0.95321 -0.78266 -0.72483 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22.59992 22.62757 22.64871 22.66199 22.67573 22.69878 22.71551 41.53378 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76273 -9.98260 -9.91724 -9.91630 -9.91570 -9.91170 -9.89924 -9.89898 -9.89019 -9.88730 -9.88610 -0.95321 -0.78266 -0.72483 -0.67644 -0.66276 -0.61683 -0.60136 -0.55017 -0.51944 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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 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 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 1.13257 0.85912 0.98096 0.85603 0.95842 1.07170 1.32789 0.35271 0.21685 0.43506 1.17434 0.81399 0.72623 0.62723 0.84696 0.88076 0.89535 0.06461 0.05552 0.14694 1.17438 0.81411 0.72540 0.56808 0.84343 0.85199 0.89930 0.01336 0.05009 0.11525 1.17436 0.81401 0.72347 0.62217 0.86649 0.83891 0.90648 -0.00134 0.03190 0.16532 1.17432 0.81418 0.72363 0.63647 0.87167 0.86161 0.91877 0.12104 0.10395 0.24437 1.17429 0.81418 0.72284 0.64119 0.85770 0.90075 0.90152 0.09668 0.22848 0.16026 1.17425 0.81432 0.72562 0.70805 0.88867 0.92059 0.89686 0.18069 0.23804 0.20303 1.17450 0.81398 0.75873 0.38201 0.88084 0.80390 0.85397 -0.13617 0.04066 -0.04055 1.17472 0.81385 0.80250 0.47004 0.65036 0.85939 0.94203 0.16807 0.07286 0.17248 1.17420 0.81428 0.72266 0.74296 0.92111 0.91015 0.89793 0.22718 0.20845 0.20894 1.17440 0.81419 0.74599 0.63666 0.91907 0.83575 0.87072 0.23623 0.28109 0.21527 0.51458 0.22936 0.51685 0.25678 0.51315 0.26759 0.51515 0.26214 0.51344 0.28306 0.51426 0.24726 0.51369 0.28683 0.51052 0.27612 0.51011 0.25862 0.51049 0.27139 0.51071 0.31022 0.50738 0.23331 0.50836 0.27170 0.51035 0.26276 0.51285 0.26844 0.51539 0.26330 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 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 -0.191310 -0.231938 -0.055401 -0.141764 -0.470014 -0.497895 -0.750119 0.468118 -0.126289 -0.827857 -0.729365 0.256053 0.226370 0.219263 0.222703 0.203504 0.238483 0.199479 0.213361 0.231261 0.218119 0.179073 0.259311 0.219941 0.226888 0.218712 0.221312 0.00000 4.52450157e-01 1.21943965e+00 1.89255640e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1500 3.0995 0.4810 3.3408 -65.5250 -79.8832 -65.5825 0.2156 -1.0541 -2.2919 4.8053 -9.5530 4.7477 0.2156 -1.0541 -2.2919 -7.5937 27.2427 -4.0959 5.6447 -8.2822 -3.7042 -0.5698 -0.2673 3.3109 3.1839 -1460.5950 -889.4447 -298.7930 15.5767 -10.3202 -10.4726 -3.8211 -11.4415 19.2286 -392.1405 -305.4581 -182.4121 -2.4732 -2.7913 -3.8620 0 -465.2192283 2.654E-9 1.497E-5 3.5726035,-7.1024201,3.5298166,0.1602824,-0.7837032,-1.7039679 C01 [X(C10H16O1)] 0.4524502 1.2194396 0.1892556 @ -0.000009096 -0.000008003 0.000005926 -0.000027807 0.000016753 0.000023187 0.000032683 -0.000010438 -0.000011896 0.000036558 -0.000018821 -0.000029523 -0.000034088 0.000009045 -0.000009299 0.000046770 -0.000029424 0.000005122 -0.000001153 -0.000007548 -0.000002147 -0.000025327 0.000007733 0.000018941 -0.000006838 0.000025826 -0.000016940 -0.000007357 -0.000003739 0.000005730 -0.000029721 0.000028736 0.000009024 0.000003319 -0.000000993 -0.000013948 -0.000007336 -0.000004531 0.000004415 -0.000002333 0.000008330 -0.000004290 0.000003492 -0.000020373 -0.000002553 0.000001362 -0.000010674 -0.000010075 -0.000001096 0.000000988 0.000001313 -0.000004450 0.000010543 0.000007865 0.000003831 -0.000006916 -0.000011448 -0.000008346 -0.000001329 -0.000006577 -0.000004297 -0.000013015 -0.000003680 -0.000004513 -0.000015568 0.000016797 0.000001462 0.000016790 0.000010398 0.000002599 0.000017735 -0.000007467 0.000011158 0.000010029 0.000000158 0.000016192 0.000003694 0.000004606 0.000014333 -0.000004831 0.000016360 136.1064 AuxInfo=1/0/N:11,10,7,5,6,9,8,3,4,2,1/CRV:1.3,6.3,7.3,11.1/rA:27O1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s2;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000102684 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,7,5,6,9,8,3,4,2,1/CRV:1.3,6.3,7.3,11.1/rA:27O1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s2;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19664.inp" -scrdir="/scratch/" chk=000102684-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102684 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 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 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000204 0.000057 0.039650 0.014756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.650118e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 631.2874419434 142 328 142 42 42 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 27 27 27 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 0 136.1064 AuxInfo=1/0/N:11,10,7,5,6,9,8,3,4,2,1/CRV:1.3,6.3,7.3,11.1/rA:27O1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s2;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.461713 0.000000 3.524192 1.582004 0.000000 3.594940 1.586941 2.519978 0.000000 4.762715 2.495721 1.557808 2.415597 0.000000 4.557016 2.470819 2.447308 1.548095 1.544090 0.000000 4.200247 2.604001 1.540901 3.730258 2.604085 3.819047 0.000000 3.661125 2.621726 3.871389 1.528235 3.855895 2.640277 5.110556 0.000000 1.255391 1.518076 2.530794 2.570664 3.604322 3.338371 3.559819 2.899889 0.000000 3.650365 3.200719 4.706555 2.575559 4.975166 3.993466 5.663113 1.521028 3.371299 0.000000 4.443620 3.676026 4.699204 2.540871 4.470374 3.014393 6.100104 1.360017 3.648273 2.516246 0.000000 2.577510 1.104600 2.231778 2.237865 3.225014 3.366532 2.617572 3.120908 2.135646 3.204644 4.363813 0.000000 3.448445 2.199646 1.111556 3.178676 2.169108 2.884427 2.163158 4.314055 2.472597 5.245106 4.919438 2.994003 0.000000 4.296874 2.163061 2.965640 1.112532 2.697956 2.154096 3.825065 2.136155 3.425309 2.740800 3.254404 2.341202 3.865247 0.000000 5.498540 3.441329 2.223307 3.414632 1.104771 2.225469 3.083714 4.755671 4.326425 5.979275 5.163569 4.223635 2.399002 3.765702 0.000000 5.398153 2.979138 2.195741 2.770193 1.108514 2.187779 2.696688 4.259462 4.332641 5.206142 5.018853 3.393298 3.060776 2.584599 1.784742 0.000000 5.561052 3.454266 3.442250 2.216158 2.228162 1.104272 4.680928 3.022851 4.369882 4.373976 3.173679 4.227262 3.929648 2.460702 2.709481 2.500764 0.000000 4.462638 2.858419 2.803899 2.199524 2.185322 1.107887 4.311694 2.865395 3.224334 4.326765 2.842938 3.910367 2.809387 3.084773 2.495910 3.095286 1.786073 0.000000 4.674726 2.860186 2.192030 3.747295 2.876099 4.019889 1.106445 5.145844 4.086708 5.538453 6.259816 2.559145 3.093087 3.515581 3.529170 2.545529 4.722880 4.742257 0.000000 3.788909 2.875665 2.201230 4.285297 3.562521 4.604483 1.105315 5.491879 3.463979 5.850038 6.520837 2.688214 2.515728 4.460085 4.040215 3.757311 5.554699 4.972820 1.788249 0.000000 5.131288 3.566345 2.194294 4.547654 2.867298 4.303262 1.106144 5.985436 4.439953 6.671139 6.865228 3.707648 2.515268 4.650884 2.957810 2.927434 5.080115 4.726685 1.787752 1.787238 0.000000 2.065325 2.231360 2.831758 2.861840 3.634027 3.187435 4.100757 3.062525 1.121753 3.879308 3.395593 3.114039 2.429297 3.900414 4.145049 4.555508 4.195411 2.706566 4.767105 4.127704 4.799881 0.000000 2.792988 2.909710 4.491249 2.879557 5.102346 4.364906 5.294000 2.183906 2.834062 1.107157 3.242901 2.720583 4.965265 3.132847 6.110741 5.387769 4.962675 4.643475 5.235712 5.281015 6.355349 3.556114 0.000000 4.386260 3.548445 4.965339 2.826696 5.111186 4.260106 5.734182 2.176334 4.091215 1.108153 3.255346 3.319015 5.690333 2.530972 6.172327 5.102578 4.490764 4.830511 5.395570 5.994769 6.742037 4.716116 1.779355 0.000000 4.281538 4.211544 5.713279 3.527981 5.938526 4.813065 6.729358 2.182994 4.137200 1.103184 2.643302 4.263109 6.157123 3.746857 6.895445 6.216269 5.092474 5.004511 6.637769 6.879420 7.731043 4.497883 1.786728 1.790460 0.000000 4.947486 4.585957 5.720816 3.542398 5.563943 4.108947 7.095161 2.143288 4.363587 2.747525 1.096252 5.171647 5.900891 4.162597 6.251875 6.093629 4.198887 3.884413 7.239777 7.438526 7.900162 4.112007 3.504461 3.537778 2.408134 0.000000 4.942154 3.957757 4.640885 2.804762 4.174712 2.669465 6.131069 2.155587 3.972051 3.529795 1.095250 4.822091 4.735899 3.600039 4.666817 4.825789 2.708231 2.241147 6.388248 6.655670 6.750637 3.468716 4.192513 4.191915 3.737744 1.862825 0.000000 C10H16O 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 0 136.1064 AuxInfo=1/0/N:11,10,7,5,6,9,8,3,4,2,1/CRV:1.3,6.3,7.3,11.1/rA:27O1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s2;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4331123 0.8768228 0.6502496 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= 4851 NPrTT= 24150 LenC2= 4694 LenP2D= 16538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.16D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.948587531736 -465.044660015976 -0.096072484240 -465.133683247589 -0.089023231613 -464.537835150765 0.595848096824 -465.156473123899 -0.618637973134 -465.218660765347 -0.062187641448 -465.219151459946 -0.000490694600 -465.219265010871 -0.000113550924 -465.219273024971 -0.000008014100 -465.219283904563 -0.000010879593 -465.219283506035 0.000000398529 -465.219284163225 -0.000000657190 -465.219284213046 -0.000000049820 -465.219284222648 -0.000000009602 -465.219284222797 -0.000000000149 -465.219284222874 -0.000000000077 -465.219284222871 0.000000000002 -465.219284223 17 4.627456889462e+02 -2.343901822105e+03 7.846494069927e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 402653184 MDV= 351025364 LenX= 351025364 LenY= 351004759 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016676. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 1.29D+02 4.54D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 4.60D+01 1.70D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 1.35D-01 3.22D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 4.09D-05 5.22D-04. 36 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 2.22D-09 5.22D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 1.00D-13 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.249 0.182 106.954 -7.534 8.066 92.189 170.927 0.104 189.520 -20.779 20.723 169.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1004.300S 2017-07-26T17:22:06.000+02:00 -18.76273 -9.98260 -9.91725 -9.91630 -9.91572 -9.91170 -9.89925 -9.89899 -9.89019 -9.88730 -9.88611 -0.95320 -0.78267 -0.72484 -0.67644 -0.66276 -0.61683 -0.60136 -0.55016 -0.51944 -0.50972 -0.46839 -0.43309 -0.43030 -0.40385 -0.39146 -0.38271 -0.37450 -0.36803 -0.36403 -0.34774 -0.34084 -0.33302 -0.32102 -0.31097 -0.29384 -0.29224 -0.28911 -0.28516 -0.28321 -0.21847 -0.19846 -0.07196 -0.02104 0.07038 0.07445 0.08618 0.09885 0.10826 0.11279 0.11953 0.13052 0.13471 0.13877 0.14430 0.15087 0.16065 0.16681 0.17332 0.17779 0.18291 0.19404 0.19451 0.20000 0.20369 0.21642 0.21952 0.23150 0.24715 0.25216 0.26234 0.26954 0.29599 0.30957 0.31935 0.32475 0.33587 0.34624 0.35111 0.36488 0.36864 0.38695 0.39509 0.41843 0.42642 0.42988 0.43742 0.45563 0.46774 0.48977 0.49187 0.50168 0.51706 0.52755 0.55295 0.56928 0.57656 0.60956 0.62539 0.65586 0.71189 0.75090 0.76981 0.77536 0.82549 0.86490 0.89473 0.92142 0.94864 0.95823 0.97417 0.97547 1.04045 1.04352 1.06636 1.08891 1.10188 1.10670 1.12742 1.13272 1.14005 1.17756 1.19245 1.20550 1.25085 1.27212 1.29875 1.34324 1.44978 1.52800 1.70098 22.38147 22.50114 22.52044 22.59992 22.62756 22.64871 22.66199 22.67572 22.69877 22.71550 41.53379 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 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 -0.191324 -0.231887 -0.055536 -0.141958 -0.469881 -0.497994 -0.750081 0.468075 -0.126214 -0.827861 -0.729314 0.256039 0.226411 0.219334 0.222702 0.203483 0.238514 0.199529 0.213354 0.231259 0.218110 0.179075 0.259311 0.219949 0.226886 0.218728 0.221295 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 -0.191324 0.024152 0.170875 0.077375 -0.043696 -0.059952 -0.087358 0.468075 0.052861 -0.121716 -0.289291 0.00000 -4.79844855e-01 -1.19687465e+00 2.55004320e-01 1.18249040e+02 1.81502855e-01 1.06953517e+02 -7.53376126e+00 8.06633316e+00 9.21892665e+01 -17.9676 -0.0007 -0.0007 -0.0001 6.3820 14.8744 35.9354 57.5715 77.8651 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3608 57.5141 77.8372 154.1562 167.2164 191.4385 204.5947 232.8680 278.5666 292.7577 327.0076 384.2382 424.3981 453.8805 471.4823 526.8890 542.9013 605.1093 720.4731 804.8202 831.7200 848.8013 900.0365 916.7118 935.6895 953.1012 975.1614 984.2173 1000.6924 1007.0248 1019.0018 1040.2016 1065.6001 1078.5731 1110.2405 1143.6383 1170.2992 1191.5160 1235.5337 1242.8435 1256.1952 1277.8738 1286.7063 1292.1825 1321.3947 1332.3879 1347.5480 1388.3224 1391.7793 1399.5879 1426.9165 1465.6970 1469.3003 1473.3578 1474.9365 1477.3963 1480.1366 1634.7407 1665.9290 2862.9164 2940.8056 2947.4875 2964.9442 2972.0364 2983.5289 2987.7302 3036.9451 3040.1169 3054.7130 3065.2667 3068.7346 3073.9553 3086.5522 3097.4866 3196.7507 3.2902 5.9190 3.4483 3.0135 2.1300 1.1436 2.4552 1.1090 2.2406 2.4471 3.0019 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