Gaussian 09 GINC-KIMIK2131 CBGUSER 000093366 EM64L-G09RevD.01 19-Jun-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 152.1058 0 1 AuxInfo=1/0/N:8,11,12,5,9,10,3,6,7,4,1,2/E:(2,3)(5,6)(11,12)/CRV:8.3,9.3/rA:32OOCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s4s6;s5;s1;s2;s9;s10;s3;s3;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17399.inp" -scrdir="/scratch/" chk=000093366.chk nprocshared=8 mem=31GB #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 000093366 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 16 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 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 9 4 10 5 6 13 14 7 15 8 16 17 7 18 19 20 21 22 11 23 24 12 25 26 27 28 29 30 31 32 1.4313 1.422 1.4341 1.422 1.5288 1.5009 1.0967 1.0968 1.5022 1.0974 1.5207 1.0968 1.0968 1.3414 1.0872 1.0878 1.0945 1.0947 1.0947 1.49 1.0945 1.096 1.49 1.0954 1.0958 1.094 1.0952 1.0953 1.0938 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 5 6 6 13 1 1 1 2 2 7 3 3 3 8 8 16 3 3 7 4 4 6 5 5 5 20 20 21 1 1 1 11 11 23 2 2 2 12 12 25 9 9 9 27 27 28 10 10 10 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 6 13 14 13 14 14 2 7 15 7 15 15 8 16 17 16 17 17 7 18 18 6 19 19 20 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 112.7683 112.2678 111.2393 109.7954 109.6634 108.3626 110.8374 106.8319 110.9115 108.4681 109.7194 106.651 109.0628 112.0025 111.4329 110.0087 110.1267 109.101 109.0091 107.0521 123.792 116.8248 119.3777 123.6985 116.9626 119.3374 110.254 111.0005 110.9957 108.0733 108.0831 108.3285 109.5171 111.4726 109.4256 107.721 109.9383 108.7413 109.5175 110.0632 109.4287 109.3181 109.9195 108.5789 111.2711 110.8719 110.9116 108.4904 108.5309 106.6062 111.24 110.8907 110.8984 108.5168 108.5335 106.6045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 4 10 10 10 4 4 4 6 6 6 13 13 13 14 14 14 5 5 13 13 14 14 1 1 2 2 15 15 3 3 3 16 16 16 17 17 17 3 3 18 18 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 9 9 9 4 4 4 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 7 15 11 23 24 1 7 15 12 25 26 8 16 17 8 16 17 8 16 17 7 18 7 18 7 18 6 19 6 19 6 19 20 21 22 20 21 22 20 21 22 4 19 4 19 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 176.8126 60.0041 -62.6322 179.9978 -60.8945 59.4249 62.0806 -179.9999 -58.8632 -179.9969 -59.7908 59.4509 178.8874 -59.9765 57.7871 58.9464 -179.9175 -62.1538 -58.1457 62.9905 -179.2459 119.1333 -61.722 -120.0799 59.0648 -3.1571 175.9876 -122.3209 58.1288 118.1635 -61.3868 -1.0805 179.3692 -179.9945 60.2792 -60.2591 58.3411 -61.3851 178.0766 -58.2441 -177.9703 61.4913 179.7294 -0.7304 0.6053 -179.8545 -179.6098 -58.7676 59.4696 58.9921 179.8342 -61.9285 -59.3492 61.493 179.7302 -179.8669 -58.9995 59.2393 59.4731 -179.6595 -61.4207 -59.6138 61.2536 179.4924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 5758 LenP2D= 18742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.43D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00366 0.00455 0.00498 0.00893 0.00899 0.01064 0.01171 0.01282 0.01406 0.01636 0.01705 0.02861 0.03603 0.04143 0.04899 0.05487 0.05560 0.05594 0.05648 0.05694 0.05850 0.05951 0.05959 0.05992 0.06024 0.06164 0.07121 0.08035 0.08329 0.09348 0.09885 0.11056 0.11237 0.12193 0.12873 0.13592 0.13605 0.15063 0.15988 0.15993 0.16000 0.16000 0.16002 0.16005 0.16008 0.16031 0.16095 0.16286 0.19648 0.20023 0.21659 0.21945 0.21967 0.22075 0.22278 0.22754 0.24534 0.26610 0.29549 0.30597 0.32103 0.32282 0.33464 0.33828 0.34031 0.34036 0.34038 0.34049 0.34134 0.34159 0.34183 0.34199 0.34208 0.34210 0.34227 0.34274 0.34280 0.34294 0.34351 0.34415 0.34438 0.35084 0.35116 0.36401 0.39036 0.41827 0.42103 0.43120 0.57567 RFO step: Lambda=-4.64226338D-08. 1 2 3 0.00237182 0.00000362 0.00000000 0.00000274 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.81606 2.78097 2.71199 2.79956 2.93612 2.85768 2.09989 2.09256 2.84305 2.11807 2.91699 2.09218 2.09565 2.56570 2.08568 2.07407 2.08876 2.09057 2.09115 2.88963 2.09899 2.10572 2.88613 2.08953 2.10338 2.08927 2.08602 2.08546 2.08916 2.08574 2.08550 1.97534 1.98635 1.96719 1.88644 1.91198 1.91262 1.91980 1.86260 1.86767 1.94084 1.87762 1.88794 1.94267 1.94602 1.96216 1.90150 1.90527 1.92113 1.91323 1.85752 2.19074 2.02037 2.07181 2.15328 2.00635 2.12293 1.94346 1.93827 1.93749 1.88100 1.88214 1.87879 1.87398 1.91883 1.91617 1.93605 1.93623 1.88287 1.86783 1.90266 1.90292 1.95247 1.94241 1.89466 1.92737 1.93179 1.92603 1.89472 1.89486 1.88803 1.92565 1.93364 1.92463 1.89636 1.89339 1.88917 -2.84210 1.38273 -0.75287 3.08441 -1.09091 0.97786 1.12599 -3.06457 -0.92093 3.09723 -1.07124 0.99442 3.08289 -1.06591 0.95589 0.96647 3.10086 -1.16053 -1.05669 1.07769 3.09949 2.09518 -1.02123 -2.08655 1.08023 -0.04405 3.12273 -1.91722 1.18712 2.31991 -0.85893 0.17831 -3.00054 3.13490 1.03855 -1.05103 1.01166 -1.08470 3.10891 -1.02582 -3.12217 1.07144 3.11570 0.01378 -0.05175 3.12951 3.13782 -1.04670 1.04273 1.04087 3.13953 -1.05423 -1.05154 1.04712 3.13655 3.14030 -1.04210 1.04904 1.05742 -3.12498 -1.03385 -1.06543 1.03535 3.12648 -0.00001 0.00008 0.00001 0.00008 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 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 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00008 -0.00007 0.00001 -0.00008 -0.00003 -0.00004 0.00005 0.00002 -0.00004 0.00005 -0.00004 0.00002 0.00003 -0.00002 0.00003 0.00002 0.00000 0.00002 0.00001 0.00009 0.00005 0.00008 0.00009 0.00003 0.00004 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00005 0.00003 0.00000 -0.00003 0.00003 0.00007 -0.00003 -0.00004 -0.00004 0.00019 -0.00007 -0.00012 0.00009 -0.00006 -0.00007 0.00006 -0.00002 0.00002 0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00007 -0.00003 0.00011 -0.00002 -0.00003 -0.00002 0.00003 0.00004 0.00000 -0.00002 0.00007 0.00011 0.00002 -0.00006 -0.00012 -0.00009 0.00007 0.00006 -0.00002 -0.00004 0.00002 -0.00005 -0.00015 -0.00006 0.00006 0.00006 0.00016 -0.00005 -0.00013 -0.00009 0.00005 0.00006 0.00017 -0.00050 -0.00045 -0.00045 0.00034 0.00039 0.00036 0.00059 0.00074 0.00064 0.00122 0.00118 0.00128 0.00027 0.00029 0.00032 0.00020 0.00022 0.00025 0.00025 0.00027 0.00030 0.00168 0.00164 0.00169 0.00165 0.00166 0.00162 -0.00040 -0.00016 -0.00040 -0.00015 -0.00039 -0.00015 0.00007 0.00006 0.00009 0.00002 0.00002 0.00005 0.00000 -0.00001 0.00002 0.00008 -0.00017 0.00013 -0.00012 0.00020 0.00014 0.00020 0.00012 0.00005 0.00012 0.00029 0.00022 0.00029 0.00012 0.00005 0.00013 0.00010 0.00004 0.00012 0.00011 0.00005 0.00012 -0.00001 0.00012 0.00002 0.00015 0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00007 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00005 -0.00006 0.00001 -0.00001 -0.00006 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00008 -0.00011 0.00005 -0.00002 0.00002 -0.00002 0.00002 -0.00004 -0.00018 -0.00006 0.00002 0.00011 0.00001 0.00007 0.00006 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00008 -0.00001 -0.00007 -0.00003 0.00004 -0.00001 0.00006 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00007 -0.00007 -0.00011 0.00006 0.00005 0.00013 0.00001 -0.00006 -0.00012 0.00000 0.00003 0.00014 0.00000 0.00005 0.00004 -0.00001 0.00000 -0.00006 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00013 0.00012 0.00006 0.00009 0.00009 0.00014 0.00003 -0.00007 0.00010 0.00125 0.00123 0.00128 -0.00005 -0.00005 -0.00007 -0.00004 -0.00004 -0.00006 0.00002 0.00002 0.00000 0.00141 0.00119 0.00139 0.00117 0.00134 0.00112 -0.00005 -0.00007 0.00013 0.00011 -0.00001 -0.00003 0.00016 0.00014 0.00016 0.00015 0.00013 0.00015 0.00016 0.00014 0.00016 -0.00009 -0.00007 0.00014 0.00016 0.00019 0.00020 0.00018 0.00029 0.00030 0.00027 0.00005 0.00006 0.00003 0.00028 0.00028 0.00024 0.00035 0.00035 0.00031 0.00015 0.00016 0.00011 0.00007 0.00005 0.00002 0.00007 -0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00007 0.00000 0.00001 0.00009 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00013 -0.00008 0.00005 -0.00005 0.00004 0.00005 -0.00001 -0.00008 -0.00021 0.00014 -0.00004 0.00000 0.00010 0.00001 -0.00002 0.00005 -0.00005 0.00000 0.00001 0.00001 0.00011 -0.00001 -0.00010 -0.00011 0.00002 0.00010 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00009 0.00000 0.00000 0.00008 -0.00001 0.00002 -0.00008 0.00000 -0.00007 -0.00001 -0.00001 0.00016 -0.00006 -0.00011 -0.00002 0.00004 0.00005 0.00010 -0.00002 -0.00012 -0.00008 0.00002 0.00007 0.00013 -0.00038 -0.00032 -0.00039 0.00043 0.00048 0.00050 0.00062 0.00066 0.00074 0.00247 0.00241 0.00257 0.00021 0.00024 0.00025 0.00016 0.00019 0.00020 0.00027 0.00029 0.00030 0.00309 0.00282 0.00308 0.00282 0.00300 0.00274 -0.00045 -0.00022 -0.00027 -0.00004 -0.00040 -0.00018 0.00023 0.00020 0.00025 0.00017 0.00015 0.00019 0.00016 0.00014 0.00018 -0.00001 -0.00024 0.00027 0.00003 0.00040 0.00034 0.00038 0.00041 0.00035 0.00039 0.00034 0.00028 0.00032 0.00039 0.00033 0.00037 0.00045 0.00039 0.00042 0.00026 0.00020 0.00023 2.81613 2.78102 2.71201 2.79963 2.93611 2.85764 2.09992 2.09257 2.84304 2.11805 2.91698 2.09218 2.09566 2.56569 2.08570 2.07407 2.08876 2.09057 2.09115 2.88970 2.09899 2.10573 2.88622 2.08955 2.10336 2.08927 2.08601 2.08544 2.08915 2.08572 2.08547 1.97521 1.98627 1.96724 1.88638 1.91203 1.91267 1.91979 1.86252 1.86746 1.94098 1.87758 1.88794 1.94277 1.94603 1.96214 1.90155 1.90523 1.92113 1.91324 1.85753 2.19085 2.02036 2.07171 2.15318 2.00637 2.12303 1.94350 1.93826 1.93746 1.88100 1.88215 1.87878 1.87389 1.91883 1.91618 1.93614 1.93622 1.88289 1.86775 1.90267 1.90286 1.95245 1.94240 1.89482 1.92731 1.93168 1.92601 1.89477 1.89491 1.88813 1.92563 1.93352 1.92455 1.89639 1.89347 1.88930 -2.84248 1.38241 -0.75326 3.08484 -1.09044 0.97836 1.12661 -3.06391 -0.92019 3.09970 -1.06883 0.99699 3.08310 -1.06567 0.95614 0.96663 3.10104 -1.16033 -1.05642 1.07799 3.09980 2.09827 -1.01840 -2.08346 1.08305 -0.04104 3.12547 -1.91766 1.18690 2.31965 -0.85898 0.17791 -3.00071 3.13512 1.03875 -1.05078 1.01183 -1.08454 3.10911 -1.02566 -3.12203 1.07162 3.11570 0.01354 -0.05148 3.12955 3.13822 -1.04636 1.04311 1.04127 3.13988 -1.05384 -1.05120 1.04740 3.13687 3.14070 -1.04176 1.04940 1.05787 -3.12459 -1.03342 -1.06517 1.03555 3.12672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000011 0.009080 0.002372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.392227e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 9 4 10 5 6 13 14 7 15 8 16 17 7 18 19 20 21 22 11 23 24 12 25 26 27 28 29 30 31 32 1.4902 1.4716 1.4351 1.4815 1.5537 1.5122 1.1112 1.1073 1.5045 1.1208 1.5436 1.1071 1.109 1.3577 1.1037 1.0976 1.1053 1.1063 1.1066 1.5291 1.1107 1.1143 1.5273 1.1057 1.1131 1.1056 1.1039 1.1036 1.1055 1.1037 1.1036 -DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 5 6 6 13 1 1 1 2 2 7 3 3 3 8 8 16 3 3 7 4 4 6 5 5 5 20 20 21 1 1 1 11 11 23 2 2 2 12 12 25 9 9 9 27 27 28 10 10 10 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 6 13 14 13 14 14 2 7 15 7 15 15 8 16 17 16 17 17 7 18 18 6 19 19 20 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 113.1785 113.8096 112.7118 108.0849 109.5486 109.5851 109.9963 106.7192 107.0099 111.2021 107.5798 108.171 111.3067 111.4987 112.4234 108.9478 109.1641 110.0729 109.6199 106.4281 125.5202 115.7587 118.7058 123.3741 114.9555 121.635 111.3521 111.0547 111.0102 107.7735 107.8385 107.6468 107.3711 109.9408 109.7887 110.9276 110.9379 107.8805 107.0187 109.0146 109.0295 111.868 111.2917 108.5561 110.43 110.6837 110.3536 108.5596 108.5672 108.1763 110.3314 110.7893 110.273 108.6536 108.4835 108.2417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 4 10 10 10 4 4 4 6 6 6 13 13 13 14 14 14 5 5 13 13 14 14 1 1 2 2 15 15 3 3 3 16 16 16 17 17 17 3 3 18 18 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 4 4 9 9 9 4 4 4 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 7 15 11 23 24 1 7 15 12 25 26 8 16 17 8 16 17 8 16 17 7 18 7 18 7 18 6 19 6 19 6 19 20 21 22 20 21 22 20 21 22 4 19 4 19 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -162.8405 79.2246 -43.1362 176.7234 -62.5047 56.0272 64.5145 -175.5871 -52.7654 177.4582 -61.3777 56.9762 176.6364 -61.0723 54.7683 55.3746 177.666 -66.4935 -60.5441 61.7473 177.5879 120.0451 -58.5119 -119.5504 61.8926 -2.5237 178.9193 -109.8485 68.017 132.9212 -49.2132 10.2164 -171.9181 179.6163 59.5043 -60.2196 57.9636 -62.1484 178.1277 -58.775 -178.887 61.3891 178.5166 0.7896 -2.9651 179.3079 179.784 -59.9717 59.7441 59.6373 179.8816 -60.4027 -60.2488 59.9955 179.7113 179.9261 -59.7077 60.1053 60.5857 -179.0481 -59.2351 -61.0449 59.3213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:8,11,12,5,9,10,3,6,7,4,1,2/E:(2,3)(5,6)(11,12)/CRV:8.3,9.3/rA:32OOCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s4s6;s5;s1;s2;s9;s10;s3;s3;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360148 0.000000 4.727694 4.679255 0.000000 1.431279 1.434061 3.910784 0.000000 5.896071 5.318287 1.528808 4.831403 0.000000 3.463822 3.412112 1.500937 2.508443 2.500520 0.000000 2.380657 2.355393 2.508359 1.502247 3.558767 1.341428 0.000000 7.184908 6.714099 2.519727 6.230134 1.520744 3.850802 4.854782 0.000000 1.421985 3.638475 4.615911 2.376112 5.956354 3.509121 2.814355 7.134968 0.000000 2.835619 1.421986 6.018117 2.371507 6.630995 4.659930 3.656121 8.066950 4.165382 0.000000 2.378639 4.735992 5.901685 3.679700 7.316581 4.930683 4.165483 8.398234 1.490020 5.026746 0.000000 4.189901 2.378648 6.953234 3.678126 7.366804 5.722916 4.727291 8.748776 5.575275 1.490022 6.359467 0.000000 5.128233 5.475520 1.096688 4.498619 2.162313 2.119588 3.195368 2.755569 4.706088 6.749739 5.900105 7.806798 0.000000 4.788863 4.784216 1.096844 4.140674 2.160746 2.151071 2.639362 2.747268 4.749189 6.180609 5.889397 7.026251 1.761369 0.000000 2.076755 2.070970 4.159828 1.097439 4.944890 2.659554 2.167122 6.412063 2.659405 2.613637 4.018531 3.984896 4.628828 4.642818 0.000000 5.864675 4.874877 2.165123 4.686801 1.096819 2.751069 3.508688 2.146466 6.182020 6.180381 7.559296 6.725953 3.071126 2.515847 4.887813 0.000000 6.155548 5.567457 2.166621 5.017779 1.096819 2.735692 3.953655 2.145287 6.157915 6.762935 7.575784 7.550914 2.513999 3.071096 4.887531 1.763964 0.000000 3.750988 3.695052 2.215330 2.725121 2.853237 1.087231 2.100576 4.261132 3.701032 4.739453 5.170842 5.873327 2.539343 3.106307 2.414488 3.185922 2.647496 0.000000 2.718430 2.709689 2.725666 2.218509 3.817569 2.100590 1.087760 4.902530 3.213178 4.053201 4.325294 4.941494 3.470189 2.394819 3.120881 3.678502 4.461482 3.064434 0.000000 8.024039 7.314099 3.470655 6.960584 2.159426 4.653185 5.662855 1.094537 8.059889 8.626007 9.371706 9.194269 3.758490 3.751853 7.076783 2.472364 2.470339 4.940093 5.754452 0.000000 7.257570 6.809192 2.781505 6.404580 2.168901 4.176976 4.953434 1.094663 7.258410 8.209701 8.428024 8.822500 3.117747 2.556496 6.761612 2.503170 3.064676 4.811067 4.757158 1.771922 0.000000 7.494043 7.322640 2.781309 6.650406 2.168905 4.165266 5.278268 1.094748 7.235595 8.657974 8.440614 9.469096 2.565305 3.106225 6.759762 3.065579 2.502449 4.469152 5.387573 1.772101 1.774953 0.000000 2.087896 3.971343 3.816807 2.668212 5.259336 2.975935 2.472051 6.305964 1.094471 4.795052 2.100188 6.138259 3.813425 3.869466 3.069573 5.591488 5.559901 3.360895 2.730731 7.286536 6.376462 6.346419 0.000000 2.063928 3.964393 4.795886 2.626739 6.029147 3.593654 3.205441 7.268544 1.095965 4.352722 2.129562 5.832913 4.782221 5.160709 2.434425 6.328913 6.033877 3.455292 3.877936 8.141017 7.549512 7.300278 1.780391 0.000000 2.493520 2.071369 6.476239 2.631897 7.282403 5.115795 3.993231 8.685501 3.805725 1.095370 4.375172 2.121287 7.116349 6.558414 2.981269 6.921680 7.465344 5.250320 4.284470 9.335907 8.771443 9.207459 4.578319 4.097129 0.000000 3.218069 2.063870 6.188040 2.619835 6.717627 4.748777 3.981343 8.211714 4.342561 1.095834 5.288886 2.129230 6.843565 6.532417 2.380228 6.336078 6.670563 4.574227 4.613904 8.722563 8.494337 8.746776 5.038275 4.249575 1.779205 0.000000 3.338776 5.687473 6.185193 4.508825 7.642419 5.359066 4.813712 8.623899 2.144716 6.032292 1.094027 7.403273 5.987771 6.212699 4.723988 8.025151 7.859188 5.534772 5.003550 9.629689 8.683801 8.527346 2.441269 2.477981 5.421253 6.204355 0.000000 2.639822 4.877636 6.742750 3.984959 8.088221 5.626802 4.793647 9.260013 2.140680 4.850200 1.095226 6.150842 6.801071 6.789217 4.203931 8.259744 8.278859 5.752383 5.033391 10.192984 9.330937 9.345691 3.027688 2.486494 4.054626 5.040464 1.776634 0.000000 2.645905 4.857588 6.072513 3.989496 7.513545 5.235558 4.320468 8.511165 2.141222 5.223219 1.095290 6.413323 6.149688 5.860479 4.574137 7.688197 7.918316 5.673806 4.203295 9.507179 8.399705 8.609846 2.456022 3.049612 4.517759 5.690292 1.777138 1.756374 0.000000 4.850369 3.338336 7.961433 4.504512 8.384240 6.673114 5.689346 9.791469 6.196953 2.144154 6.843423 1.093789 8.775763 8.070889 4.678041 7.761102 8.505381 6.732973 5.948452 10.223856 9.896348 10.492498 6.883608 6.379478 2.468538 2.478738 7.886016 6.468399 6.938154 0.000000 4.801273 2.642000 6.811680 3.987157 6.998283 5.661275 4.843627 8.364863 6.140244 2.141061 7.093534 1.095417 7.726628 6.949125 4.187731 6.263608 7.129700 5.760765 5.113034 8.693147 8.488135 9.148883 6.593892 6.323048 3.043463 2.484972 8.100364 6.974914 7.190670 1.776891 0.000000 4.348358 2.643936 7.063335 3.988510 7.528458 5.960946 4.845882 8.817563 5.770119 2.141081 6.442492 1.095317 7.957670 6.965450 4.545651 6.842322 7.862377 6.296858 4.814499 9.294411 8.754987 9.576972 6.245568 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13228 0.85944 0.93851 0.89457 1.19934 0.96073 1.29591 0.39700 0.12510 0.43645 1.13234 0.85935 0.94531 0.89900 1.07497 1.08514 1.27927 0.24041 0.29509 0.43199 1.17424 0.81420 0.72855 0.62806 0.87947 0.89428 0.91787 0.08505 0.14490 0.17402 1.17448 0.81396 0.76259 0.52811 0.85466 0.72685 0.93518 0.08024 0.02418 0.16600 1.17427 0.81429 0.72826 0.58271 0.86582 0.89161 0.91527 0.04440 0.15429 0.18450 1.17445 0.81404 0.75941 0.46913 0.91934 0.74334 0.92783 0.02410 0.23583 0.11694 1.17440 0.81396 0.75696 0.47507 0.90563 0.77574 0.93080 0.02593 0.25406 0.12833 1.17422 0.81434 0.72683 0.67022 0.88397 0.92251 0.91704 0.14516 0.22303 0.21572 1.17430 0.81425 0.74848 0.55746 0.93967 0.75445 0.94020 0.13124 -0.00636 0.15334 1.17430 0.81423 0.74785 0.55893 0.76807 0.93945 0.92746 0.06080 0.08193 0.13711 1.17417 0.81431 0.72768 0.66339 0.91217 0.90196 0.92955 0.18339 0.16233 0.22338 1.17417 0.81431 0.72790 0.66308 0.92493 0.89054 0.92832 0.20675 0.14574 0.22052 0.51588 0.28654 0.51757 0.27300 0.52474 0.29304 0.51733 0.25932 0.51923 0.27965 0.52227 0.24314 0.51688 0.21013 0.51573 0.26329 0.51558 0.27036 0.51541 0.27538 0.52099 0.26884 0.52291 0.29744 0.51935 0.25710 0.52393 0.30371 0.51264 0.28219 0.51312 0.26283 0.51234 0.25796 0.51297 0.28182 0.51311 0.26406 0.51235 0.25729 0.8857 1.2928 -1.6391 2.2677 -72.3198 -73.7544 -73.7267 1.7089 2.3726 0.4930 0.9472 -0.4875 -0.4597 1.7089 2.3726 0.4930 -18.3700 8.9089 1.1179 -11.4770 -12.2381 -6.9601 -1.5700 -0.1800 -2.2206 -1.0812 -3565.3164 -1420.2596 -169.4755 36.0218 -16.7823 -7.3728 -2.0774 -7.2468 -0.3661 -807.2039 -622.6149 -275.1205 -0.5244 -0.7954 1.2085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:8,11,12,5,9,10,3,6,7,4,1,2/E:(2,3)(5,6)(11,12)/CRV:8.3,9.3/rA:32OOCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s4s6;s5;s1;s2;s9;s10;s3;s3;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351915 0.000000 4.784202 4.824379 0.000000 1.490195 1.435123 3.946221 0.000000 6.001395 5.589546 1.553728 4.912941 0.000000 3.474368 3.540421 1.512219 2.520745 2.552489 0.000000 2.470987 2.381109 2.552629 1.504476 3.643719 1.357710 0.000000 7.325765 7.006730 2.574193 6.341754 1.543604 3.922909 4.973425 0.000000 1.471624 3.668472 4.904052 2.472383 6.183839 3.673729 3.149376 7.441712 0.000000 2.881346 1.481463 6.190148 2.443543 6.902248 4.808387 3.742405 8.369271 4.089971 0.000000 2.418181 4.740436 6.205326 3.784451 7.578219 5.098302 4.482362 8.748009 1.529126 4.923450 0.000000 4.244616 2.419039 7.139498 3.738589 7.698653 5.890082 4.786043 9.111330 5.554919 1.527273 6.295790 0.000000 5.145185 5.611788 1.111214 4.545920 2.172736 2.155960 3.256695 2.761617 4.958700 6.918535 6.152409 7.990301 0.000000 4.910492 4.879294 1.107333 4.182809 2.188980 2.158295 2.680891 2.824172 5.218014 6.328580 6.390303 7.148293 1.780156 0.000000 2.117994 2.117735 4.181795 1.120833 4.960264 2.670703 2.180752 6.458675 2.580781 2.677781 4.002033 4.065792 4.698548 4.677575 0.000000 6.030263 5.188749 2.181039 4.788522 1.107135 2.804413 3.596950 2.186676 6.454530 6.489982 7.880122 7.100722 3.085783 2.523175 4.894883 0.000000 6.168927 5.820498 2.185211 5.047990 1.108970 2.759611 3.998249 2.182224 6.196718 6.997069 7.643112 7.880268 2.539753 3.099470 4.845081 1.774830 0.000000 3.697502 3.858582 2.226118 2.731308 2.875966 1.103692 2.121557 4.299874 3.634550 4.897563 5.130047 6.087161 2.587221 3.123879 2.407494 3.211223 2.632486 0.000000 2.857951 2.628584 2.827580 2.204866 3.965901 2.147369 1.097553 5.100175 3.733422 4.071059 4.841544 4.886657 3.576166 2.497956 3.128725 3.823909 4.568280 3.112595 0.000000 8.188019 7.664819 3.539030 7.095271 2.201566 4.745686 5.799327 1.105325 8.339287 8.978057 9.698357 9.633448 3.784704 3.834295 7.127335 2.532953 2.532010 4.995969 5.967458 0.000000 7.464270 7.103797 2.836094 6.547487 2.198534 4.259474 5.093827 1.106280 7.701905 8.532239 8.929542 9.179100 3.111199 2.635827 6.843050 2.555641 3.108927 4.866482 4.979626 1.786653 0.000000 7.575657 7.576432 2.841182 6.737549 2.198202 4.228205 5.384771 1.106587 7.484670 8.921527 8.719631 9.793045 2.572101 3.199147 6.802816 3.111229 2.544309 4.499796 5.574959 1.787640 1.786230 0.000000 2.124702 4.104141 4.110753 2.754087 5.468577 3.091984 2.869895 6.611592 1.110736 4.825504 2.187532 6.253078 4.004161 4.449272 2.906551 5.886019 5.517288 3.128110 3.445711 7.555239 6.872058 6.557105 0.000000 2.125481 3.889670 5.223744 2.702212 6.322854 3.890822 3.574452 7.658125 1.114297 4.084949 2.190361 5.609838 5.277425 5.729000 2.326946 6.591103 6.144554 3.533845 4.373679 8.469019 8.059785 7.694066 1.798726 0.000000 2.531607 2.117733 6.629451 2.713553 7.526006 5.229474 4.101490 8.968127 3.676422 1.105733 4.203563 2.193907 7.240164 6.731241 3.026896 7.227649 7.636943 5.331444 4.375084 9.663596 9.104202 9.430348 4.567474 3.764394 0.000000 3.283286 2.123425 6.305958 2.683236 6.884996 4.858642 4.036318 8.406241 4.198608 1.113060 5.150986 2.192264 6.992434 6.627627 2.431521 6.508022 6.803679 4.699524 4.609057 8.945211 8.708113 8.926724 4.940169 3.895185 1.801355 0.000000 3.391099 5.708961 6.620425 4.629374 7.983030 5.607364 5.216423 9.083987 2.177339 5.888909 1.105593 7.306561 6.393616 6.896449 4.680889 8.409293 7.960503 5.514209 5.654308 10.038282 9.332079 8.927517 2.531297 2.537221 5.196205 5.989155 0.000000 2.673847 4.767361 7.016409 4.059776 8.325555 5.789685 5.038554 9.577283 2.179260 4.619821 1.103876 5.921265 7.069287 7.200423 4.225403 8.524538 8.361908 5.773215 5.396680 10.489797 9.765578 9.621957 3.106195 2.538547 3.741438 4.838178 1.793819 0.000000 2.666873 4.935024 6.231647 4.087199 7.694830 5.283193 4.561703 8.762617 2.174852 5.275204 1.103577 6.522998 6.178596 6.230930 4.562217 7.988376 7.909677 5.530354 4.673490 9.765678 8.811152 8.740500 2.534024 3.106236 4.537976 5.701963 1.793662 1.787861 0.000000 4.936156 3.393728 8.150913 4.592308 8.699680 6.844597 5.770249 10.140125 6.145313 2.174412 6.745206 1.105533 8.968198 8.207855 4.775723 8.112413 8.810110 6.941685 5.930362 10.641460 10.247279 10.805705 6.957277 6.095528 2.545631 2.543827 7.721687 6.208107 7.044574 0.000000 4.837960 2.670518 6.976555 4.011448 7.321481 5.819187 4.851152 8.712040 6.125089 2.178848 7.046441 1.103724 7.910297 7.011843 4.249067 6.609388 7.488435 6.001781 4.974861 9.126495 8.799224 9.475401 6.702077 6.120085 3.109367 2.538797 8.029550 6.775330 7.294394 1.794705 0.000000 4.365214 2.665987 7.269969 4.031216 7.925154 6.131024 4.906152 9.254066 5.780587 2.172215 6.389550 1.103598 8.129978 7.111494 4.611999 7.316640 8.249129 6.505285 4.762386 9.829340 9.191554 9.950121 6.433389 6.036120 2.535225 3.106137 7.458894 6.043896 6.430784 1.792688 1.788493 0.000000 0.9974593 0.3656283 0.2770152 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= 157 157 157 157 157 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 5713 LenP2D= 18510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.58D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 157 157 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.409500132053 -542.512222568936 -0.102722436883 -542.721004525307 -0.208781956371 -542.727193121180 -0.006188595873 -542.730354762720 -0.003161641539 -542.730463504154 -0.000108741434 -542.730465523042 -0.000002018888 -542.730530577506 -0.000065054464 -542.730530409875 0.000000167631 -542.730530839012 -0.000000429137 -542.730530889776 -0.000000050763 -542.730530892548 -0.000000002772 -542.730530892674 -0.000000000127 -542.730530892682 -0.000000000007 -542.730530892680 0.000000000002 -542.730530893 15 5.408217338253e+02 -2.712753715253e+03 9.054513061396e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 4160749568 MDV= 4077698275 LenX= 4077698275 LenY= 4077672234 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.48441834e-01 5.08633399e-01 -6.44876429e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 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 1 1 -0.028921755 -0.009291403 0.016264139 0.018248738 0.007574323 0.013654755 -0.006872174 -0.001487363 -0.004759793 0.025697206 -0.012588768 0.012366501 0.004084695 -0.000460950 0.000583686 0.005477404 0.004903830 0.003612137 -0.000683540 -0.008604850 -0.003491717 0.005320195 -0.002648725 -0.000282714 0.009067244 0.014347864 -0.007287588 -0.023036754 0.004151620 -0.008483189 -0.018310482 0.007939678 0.007050370 0.001621314 -0.017639658 0.008670221 0.006645966 0.006762279 -0.002655918 -0.001532044 0.000315981 0.006367451 0.001085059 0.002040990 -0.014788400 -0.004756249 -0.004868370 0.001191521 -0.001619528 -0.001047265 -0.007457086 0.000359787 -0.001220722 -0.009997153 -0.004443524 -0.000600009 0.006977413 0.006290037 -0.004484005 -0.000531363 0.000814394 0.000909990 0.007188111 0.003772076 0.006263827 -0.001715133 0.011105203 -0.001959574 0.000215362 0.004169167 0.001230167 -0.012066020 -0.004823925 0.007594188 -0.000196114 -0.001418310 0.001638060 -0.012707573 0.002600080 0.005935662 -0.002082463 -0.006227131 0.000561442 -0.002997219 0.000886853 0.000455135 0.006277369 -0.006405434 -0.001270418 -0.002406315 0.003255647 -0.005322535 -0.002670167 -0.001450216 0.000869580 0.006156890 0.028921755 0.008185571 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.745412311157 -542.745428263310 -0.000015952152 -542.745428189194 0.000000074115 -542.745428308560 -0.000000119365 -542.745428312799 -0.000000004239 -542.745428314371 -0.000000001573 -542.745428314452 -0.000000000081 -542.745428314457 -0.000000000005 -542.745428314 8 5.399112394871e+02 -2.682133413990e+03 8.907970110445e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 4160749568 MDV= 4077698275 LenX= 4077698275 LenY= 4077672234 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758002 -18.752631 -9.988432 -9.937463 -9.933250 -9.904671 -9.895974 -9.895014 -9.892949 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-0.83181 -0.89342 -0.03421 -0.04082 1.39146 -1.03576 0.08056 -0.00278 0.18761 0.07995 -0.03579 -0.02059 0.05419 0.12615 0.20105 -0.14938 0.06353 -0.06541 -0.06812 -0.02401 -0.03313 -0.00796 -0.08594 -0.02041 0.03222 -0.10142 0.00706 -0.08038 -0.01587 0.00193 0.00059 -0.00057 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13244 0.85931 0.94747 0.91836 1.20497 0.96129 1.23032 0.42289 0.17187 0.42109 1.13240 0.85931 0.94711 0.91382 1.04705 1.11489 1.25028 0.24531 0.32607 0.42709 1.17429 0.81422 0.72625 0.64763 0.86713 0.89372 0.90705 0.07886 0.15451 0.17117 1.17457 0.81396 0.76196 0.54510 0.84568 0.71123 0.92356 0.06648 0.02246 0.16695 1.17432 0.81431 0.72670 0.60103 0.85179 0.89356 0.89955 0.04387 0.17379 0.16761 1.17449 0.81407 0.75884 0.48384 0.90988 0.74639 0.91345 0.02242 0.24909 0.10253 1.17443 0.81404 0.75918 0.47318 0.89598 0.77423 0.92515 0.02304 0.24067 0.12840 1.17426 0.81437 0.72528 0.68398 0.87262 0.91599 0.91162 0.14469 0.22392 0.21939 1.17442 0.81425 0.74676 0.59197 0.93750 0.75517 0.88621 0.14762 0.02567 0.13869 1.17443 0.81422 0.74741 0.59551 0.74655 0.92985 0.90002 0.06867 0.09373 0.13644 1.17423 0.81436 0.72708 0.67786 0.89992 0.89154 0.92256 0.18325 0.16684 0.21821 1.17423 0.81435 0.72701 0.67932 0.91621 0.87711 0.92262 0.20248 0.14883 0.21961 0.50963 0.29753 0.51301 0.27726 0.51508 0.32015 0.51331 0.26954 0.51433 0.29101 0.51511 0.26949 0.51169 0.22677 0.51103 0.27029 0.51081 0.27628 0.51064 0.28175 0.51468 0.27946 0.51515 0.30572 0.51324 0.25860 0.51577 0.30858 0.50840 0.29048 0.50921 0.26737 0.50863 0.25952 0.50846 0.29027 0.50920 0.26582 0.50858 0.25936 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O 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 H H -0.270010 -0.263343 -0.434815 -0.031950 -0.346545 -0.174987 -0.208289 -0.686131 -0.218265 -0.206818 -0.675841 -0.681781 0.192835 0.209730 0.164767 0.217148 0.194667 0.215398 0.261538 0.218681 0.212913 0.207604 0.205863 0.179130 0.228165 0.175644 0.201121 0.223414 0.231849 0.201264 0.224978 0.232066 0.00000 2.64299352e-01 4.26781486e-01 -8.15398257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6718 1.0848 -2.0725 2.4338 -70.1235 -74.0049 -74.5718 1.4985 3.6287 -0.5094 2.7766 -1.1048 -1.6718 1.4985 3.6287 -0.5094 -22.9881 9.7388 -5.8501 -13.6092 -10.6036 -9.8722 -1.8945 -0.8216 -6.2837 -0.8840 -3828.9796 -1385.8304 -177.8802 52.4550 -6.8444 9.7257 13.2381 -3.3797 12.3929 -851.5150 -678.5826 -270.1966 4.0408 1.0806 5.7234 0 -542.7454283 7.179E-9 2.46E-5 2.064347,-0.8214214,-1.2429257,1.1140761,2.6978564,-0.3787527 C01 [X(C10H20O2)] 0.2642994 0.4267815 -0.8153983 @ -0.000030390 -0.000084059 0.000046615 0.000075510 -0.000021018 0.000035038 -0.000022130 0.000017834 -0.000005818 -0.000001246 0.000046307 -0.000040635 0.000008136 -0.000005458 -0.000008880 0.000023891 -0.000020214 0.000011300 -0.000002806 0.000008889 0.000011178 -0.000004398 -0.000005817 0.000003064 0.000042246 0.000096889 -0.000072331 -0.000092956 0.000012244 -0.000077745 0.000000584 -0.000006109 0.000007256 -0.000011353 -0.000004104 0.000009079 0.000002563 -0.000004034 0.000012530 0.000002969 -0.000007008 -0.000001881 -0.000000828 -0.000002040 0.000018554 0.000000070 0.000003641 0.000002368 -0.000000996 -0.000000192 0.000004970 -0.000004933 -0.000008095 -0.000000337 0.000000254 0.000003964 -0.000003155 0.000000763 0.000001980 0.000003958 -0.000000089 -0.000003702 -0.000000597 -0.000001350 -0.000002099 0.000004468 -0.000010597 -0.000014141 0.000013009 -0.000006294 -0.000005963 0.000019078 0.000010055 0.000004399 0.000009433 0.000012598 -0.000009642 0.000017866 0.000000932 -0.000003543 0.000001132 0.000003047 -0.000000386 0.000002260 0.000000082 0.000000362 -0.000003651 0.000007655 0.000001075 -0.000005366 0.000001267 0.000005779 -0.000003932 -0.000002257 0.000004261 -0.000008831 152.1058 AuxInfo=1/0/N:8,11,12,5,9,10,3,6,7,4,1,2/E:(2,3)(5,6)(11,12)/CRV:8.3,9.3/rA:32OOCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s4s6;s5;s1;s2;s9;s10;s3;s3;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000093366 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:8,11,12,5,9,10,3,6,7,4,1,2/E:(2,3)(5,6)(11,12)/CRV:8.3,9.3/rA:32OOCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s4s6;s5;s1;s2;s9;s10;s3;s3;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18547.inp" -scrdir="/scratch/" chk=000093366-Freq.chk nprocshared=8 mem=31GB #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 000093366 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 16 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 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000098 0.000025 0.011403 0.003782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.943246e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 708.6797051110 160 368 160 48 48 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:8,11,12,5,9,10,3,6,7,4,1,2/E:(2,3)(5,6)(11,12)/CRV:8.3,9.3/rA:32OOCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s4s6;s5;s1;s2;s9;s10;s3;s3;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351915 0.000000 4.784201 4.824378 0.000000 1.490195 1.435124 3.946220 0.000000 6.001396 5.589546 1.553729 4.912941 0.000000 3.474369 3.540421 1.512219 2.520745 2.552490 0.000000 2.470987 2.381109 2.552628 1.504476 3.643720 1.357711 0.000000 7.325765 7.006730 2.574193 6.341753 1.543603 3.922909 4.973425 0.000000 1.471624 3.668472 4.904052 2.472383 6.183840 3.673729 3.149376 7.441711 0.000000 2.881346 1.481463 6.190147 2.443544 6.902248 4.808387 3.742406 8.369271 4.089971 0.000000 2.418181 4.740435 6.205325 3.784450 7.578219 5.098301 4.482362 8.748009 1.529126 4.923450 0.000000 4.244617 2.419039 7.139497 3.738589 7.698653 5.890082 4.786043 9.111329 5.554919 1.527273 6.295790 0.000000 5.145186 5.611788 1.111214 4.545920 2.172736 2.155959 3.256695 2.761617 4.958700 6.918535 6.152409 7.990301 0.000000 4.910492 4.879293 1.107333 4.182808 2.188980 2.158295 2.680890 2.824172 5.218014 6.328580 6.390303 7.148293 1.780156 0.000000 2.117994 2.117735 4.181795 1.120832 4.960264 2.670703 2.180752 6.458675 2.580781 2.677781 4.002033 4.065791 4.698548 4.677575 0.000000 6.030264 5.188749 2.181039 4.788522 1.107135 2.804413 3.596950 2.186676 6.454530 6.489982 7.880122 7.100721 3.085783 2.523175 4.894883 0.000000 6.168927 5.820498 2.185211 5.047990 1.108969 2.759611 3.998249 2.182224 6.196718 6.997069 7.643112 7.880268 2.539753 3.099470 4.845082 1.774830 0.000000 3.697502 3.858583 2.226118 2.731307 2.875966 1.103692 2.121558 4.299874 3.634549 4.897564 5.130047 6.087162 2.587220 3.123879 2.407495 3.211223 2.632486 0.000000 2.857951 2.628584 2.827580 2.204866 3.965902 2.147370 1.097553 5.100175 3.733422 4.071060 4.841544 4.886658 3.576166 2.497956 3.128725 3.823910 4.568281 3.112595 0.000000 8.188019 7.664819 3.539030 7.095270 2.201565 4.745686 5.799327 1.105325 8.339287 8.978057 9.698357 9.633448 3.784704 3.834295 7.127335 2.532953 2.532010 4.995969 5.967458 0.000000 7.464270 7.103797 2.836094 6.547487 2.198534 4.259474 5.093827 1.106279 7.701905 8.532239 8.929542 9.179100 3.111199 2.635827 6.843050 2.555642 3.108927 4.866482 4.979626 1.786653 0.000000 7.575657 7.576432 2.841183 6.737548 2.198202 4.228204 5.384770 1.106588 7.484670 8.921527 8.719631 9.793045 2.572101 3.199147 6.802816 3.111228 2.544309 4.499796 5.574959 1.787640 1.786229 0.000000 2.124703 4.104141 4.110753 2.754087 5.468578 3.091984 2.869896 6.611592 1.110736 4.825505 2.187532 6.253079 4.004161 4.449272 2.906551 5.886019 5.517288 3.128110 3.445712 7.555238 6.872058 6.557105 0.000000 2.125481 3.889670 5.223743 2.702212 6.322854 3.890822 3.574451 7.658124 1.114296 4.084949 2.190361 5.609838 5.277425 5.729000 2.326945 6.591103 6.144554 3.533845 4.373679 8.469019 8.059785 7.694065 1.798726 0.000000 2.531607 2.117733 6.629451 2.713554 7.526006 5.229475 4.101490 8.968127 3.676422 1.105733 4.203563 2.193908 7.240164 6.731241 3.026895 7.227650 7.636944 5.331444 4.375084 9.663596 9.104202 9.430348 4.567475 3.764394 0.000000 3.283287 2.123425 6.305958 2.683236 6.884997 4.858643 4.036318 8.406241 4.198608 1.113060 5.150986 2.192263 6.992434 6.627627 2.431521 6.508022 6.803679 4.699524 4.609058 8.945211 8.708113 8.926724 4.940170 3.895185 1.801354 0.000000 3.391100 5.708962 6.620425 4.629374 7.983031 5.607364 5.216424 9.083987 2.177339 5.888910 1.105593 7.306561 6.393617 6.896450 4.680889 8.409293 7.960503 5.514209 5.654308 10.038282 9.332080 8.927517 2.531298 2.537221 5.196205 5.989156 0.000000 2.673847 4.767361 7.016409 4.059777 8.325556 5.789685 5.038554 9.577283 2.179260 4.619821 1.103876 5.921265 7.069288 7.200423 4.225403 8.524538 8.361908 5.773215 5.396680 10.489797 9.765579 9.621957 3.106196 2.538547 3.741438 4.838178 1.793820 0.000000 2.666873 4.935024 6.231647 4.087199 7.694831 5.283193 4.561703 8.762617 2.174853 5.275204 1.103577 6.522998 6.178596 6.230930 4.562217 7.988376 7.909677 5.530354 4.673489 9.765678 8.811152 8.740500 2.534024 3.106237 4.537976 5.701963 1.793663 1.787861 0.000000 4.936157 3.393729 8.150912 4.592308 8.699681 6.844597 5.770249 10.140124 6.145313 2.174412 6.745206 1.105534 8.968198 8.207855 4.775723 8.112413 8.810111 6.941685 5.930363 10.641460 10.247280 10.805705 6.957278 6.095528 2.545631 2.543826 7.721687 6.208107 7.044574 0.000000 4.837960 2.670519 6.976555 4.011448 7.321481 5.819188 4.851153 8.712040 6.125089 2.178848 7.046441 1.103724 7.910297 7.011843 4.249067 6.609388 7.488436 6.001782 4.974862 9.126495 8.799224 9.475401 6.702078 6.120085 3.109368 2.538797 8.029551 6.775330 7.294394 1.794705 0.000000 4.365215 2.665987 7.269969 4.031217 7.925155 6.131025 4.906153 9.254066 5.780587 2.172215 6.389550 1.103599 8.129979 7.111494 4.612000 7.316640 8.249130 6.505286 4.762387 9.829340 9.191555 9.950122 6.433390 6.036120 2.535226 3.106137 7.458895 6.043896 6.430784 1.792688 1.788494 0.000000 C10H20O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:8,11,12,5,9,10,3,6,7,4,1,2/E:(2,3)(5,6)(11,12)/CRV:8.3,9.3/rA:32OOCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s4s6;s5;s1;s2;s9;s10;s3;s3;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9974592 0.3656283 0.2770152 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= 6328 NPrTT= 31188 LenC2= 5713 LenP2D= 18510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.58D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 157 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.447955974364 -542.536765508476 -0.088809534112 -542.731407416729 -0.194641908253 -542.740689751067 -0.009282334338 -542.745116722921 -0.004426971854 -542.745384663854 -0.000267940933 -542.745406358669 -0.000021694815 -542.745409180818 -0.000002822150 -542.745426958721 -0.000017777903 -542.745427005275 -0.000000046553 -542.745427113040 -0.000000107766 -542.745427153231 -0.000000040191 -542.745427156255 -0.000000003024 -542.745427156499 -0.000000000244 -542.745427156537 -0.000000000038 -542.745427156541 -0.000000000005 -542.745427157 16 5.399112457640e+02 -2.682133344704e+03 8.907969666730e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138126. IVT= 97926 IEndB= 97926 NGot= 4160749568 MDV= 4077698003 LenX= 4077698003 LenY= 4077671962 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049505. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 1.58D+02 7.32D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 3.66D+01 1.76D+00. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 5.61D-02 2.91D-02. 96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 7.32D-06 4.88D-04. 38 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 2.81D-10 1.31D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 4.85D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 425 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.313 -3.577 117.422 -3.540 1.820 95.870 213.759 -10.575 168.980 -17.017 8.845 166.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT847.600S 2017-06-19T11:19:33.000+02:00 -18.75800 -18.75263 -9.98843 -9.93746 -9.93325 -9.90467 -9.89597 -9.89501 -9.89295 -9.88288 -9.88196 -9.87925 -0.95324 -0.89769 -0.73233 -0.70177 -0.67551 -0.66922 -0.62360 -0.57295 -0.54437 -0.53384 -0.51912 -0.49865 -0.44424 -0.44244 -0.42880 -0.40640 -0.40104 -0.38874 -0.38018 -0.36009 -0.34907 -0.34543 -0.33655 -0.32808 -0.32724 -0.31568 -0.31219 -0.30443 -0.29740 -0.29337 -0.28300 -0.26858 -0.26130 -0.22192 -0.20962 -0.19976 -0.02576 0.07004 0.08679 0.08885 0.09779 0.09910 0.10589 0.10850 0.12102 0.12205 0.13284 0.13659 0.14297 0.15490 0.16216 0.16611 0.17367 0.17597 0.17976 0.18498 0.18682 0.18952 0.19139 0.19655 0.19990 0.20271 0.20757 0.21322 0.22525 0.23399 0.25852 0.26588 0.27016 0.27632 0.27970 0.28534 0.28828 0.29313 0.29825 0.30082 0.31118 0.32021 0.32849 0.35373 0.35890 0.36106 0.36578 0.37056 0.39293 0.40980 0.42506 0.43975 0.45634 0.46615 0.47915 0.48698 0.50803 0.53056 0.54638 0.56166 0.61571 0.63739 0.71672 0.77097 0.80484 0.83754 0.84656 0.86497 0.86685 0.89108 0.91788 0.92297 0.93070 0.97079 0.97907 0.98145 1.00873 1.02241 1.03950 1.05328 1.07450 1.08360 1.08476 1.08804 1.09154 1.10422 1.10879 1.11313 1.14682 1.17325 1.19139 1.20563 1.25213 1.26431 1.27331 1.35994 1.37734 1.41239 1.69551 1.81688 22.40235 22.49331 22.51940 22.53879 22.57418 22.62880 22.63248 22.64203 22.66289 22.73350 41.52846 41.57725 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O 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 H H -0.269979 -0.263315 -0.434839 -0.032022 -0.346542 -0.174960 -0.208283 -0.686138 -0.218281 -0.206843 -0.675830 -0.681775 0.192837 0.209736 0.164774 0.217148 0.194669 0.215400 0.261540 0.218682 0.212914 0.207606 0.205862 0.179134 0.228167 0.175648 0.201117 0.223412 0.231847 0.201266 0.224980 0.232066 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.269979 -0.263315 -0.032266 0.132752 0.065275 0.040439 0.053258 -0.046935 0.166715 0.196972 -0.019454 -0.023462 0.00000 -2.56996453e-01 4.49398249e-01 8.05557555e-01 1.54312912e+02 -3.57740305e+00 1.17422352e+02 -3.53950638e+00 1.82019323e+00 9.58704883e+01 -11.9873 -6.8074 -0.0003 0.0000 0.0004 1.8256 28.1451 45.1146 50.3100 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0170 45.0501 50.2916 65.2200 66.8971 67.6409 95.2206 106.2587 159.5912 196.6831 229.2795 237.5408 243.2631 251.9111 259.7036 293.5634 332.9764 364.4681 436.7224 507.3980 536.5840 574.9802 738.7422 787.9053 809.9421 818.1266 851.5962 857.2996 872.7802 894.7772 920.7484 973.7088 1009.7727 1017.4686 1041.4371 1052.7155 1067.0178 1094.3711 1105.2749 1112.6545 1123.9662 1135.5851 1140.2387 1165.2525 1213.5302 1242.9144 1248.5755 1253.0107 1270.2018 1282.2901 1290.6431 1294.8564 1331.1329 1343.0826 1370.4557 1378.4787 1389.9999 1393.5764 1396.8341 1458.2145 1459.2811 1459.4812 1473.5259 1477.8760 1479.4417 1480.8482 1485.2606 1492.3957 1494.4764 1683.7762 2854.1796 2918.1535 2936.6873 2953.9984 2973.1298 2976.6731 2979.3031 2992.3054 2992.7244 3014.8825 3036.0066 3037.3163 3058.3814 3071.7067 3074.1437 3089.4078 3089.9052 3099.8752 3101.1887 3126.0493 2.8969 2.4900 2.2993 1.7179 2.3812 2.0796 3.1601 2.8676 2.7259 2.5298 1.1451 1.3563 1.3403 2.2394 3.1989 2.4521 3.5376 3.7822 3.0702 3.0865 3.7478 4.0204 1.1160 2.0608 1.0979 1.0960 2.8457 2.1761 1.5440 1.8242 4.1545 1.1008 2.7454 2.1380 3.3613 2.4703 3.7468 2.0605 2.4968 2.0893 2.2704 1.4605 1.4615 2.4553 1.3799 1.1628 1.2779 1.1459 1.2340 1.2483 1.1578 1.1290 1.3294 1.4480 1.3359 1.3429 1.2132 1.2690 1.3340 1.0863 1.0412 1.0410 1.0605 1.0440 1.0487 1.0468 1.0743 1.0810 1.0802 6.6693 1.0832 1.0600 1.0656 1.0624 1.0361 1.0619 1.1006 1.0358 1.0359 1.0943 1.0961 1.0998 1.0922 1.1010 1.0992 1.0990 1.0987 1.1009 1.1012 1.0912 0.0013 0.0030 0.0034 0.0043 0.0063 0.0056 0.0169 0.0191 0.0409 0.0577 0.0355 0.0451 0.0467 0.0837 0.1271 0.1245 0.2311 0.2960 0.3450 0.4682 0.6358 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