Gaussian 09 GINC-KIMIK2077 CBGUSER 000115456 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.13209999999987 0 1 AuxInfo=1/0/N:15,17,14,18,13,8,12,9,16,7,10,11,6,3,5,2,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,12.3,17.1/rA:35OOOO1ONCCC3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s2;s1s4s7;s3s10;s9;s9;s12;s5s13;s14;s16s17;s7;s8;s8;s10;s12;s13;s14;s6;s6;s15;s15;s15;s17;s18;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20228.inp" -scrdir="/scratch/" chk=000115456.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000115456 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 15 16 17 17 18 10 11 10 33 12 34 11 16 35 7 26 27 8 11 19 9 20 21 13 14 12 22 15 23 16 24 17 25 28 29 30 18 18 31 32 1.4403 1.3662 1.4242 0.9722 1.4282 0.9724 1.2241 1.361 0.9727 1.4639 1.0196 1.0193 1.5353 1.5194 1.0965 1.5109 1.0986 1.0994 1.3851 1.3853 1.5322 1.0974 1.5227 1.096 1.3949 1.0867 1.3947 1.0862 1.0939 1.0954 1.0958 1.395 1.3948 1.0861 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 10 12 16 7 7 26 6 6 6 8 8 11 7 7 7 9 9 20 8 8 13 1 1 1 2 2 12 1 1 4 3 3 3 10 10 15 9 9 16 9 9 17 12 12 12 28 28 29 5 5 13 14 14 18 16 16 17 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 11 33 34 35 26 27 27 8 11 19 11 19 19 9 20 21 20 21 21 13 14 14 2 12 22 12 22 22 4 7 7 10 15 23 15 23 23 16 24 24 17 25 25 28 29 30 29 30 30 13 18 18 18 31 31 17 32 32 116.8201 107.1605 107.4627 108.9128 109.5607 109.5693 106.1071 109.5718 107.0693 108.4334 111.0691 111.134 109.4426 113.2163 110.0003 110.3401 108.9449 108.6624 105.3643 119.2984 119.2911 121.4105 111.8968 107.4919 108.6923 109.4068 109.7858 109.5167 125.6581 109.1329 125.1873 108.8655 108.7341 108.3363 112.5079 109.8796 108.4269 119.2922 120.6629 120.0446 119.296 121.2107 119.493 111.8432 111.4761 109.9993 108.8348 108.2471 106.2331 120.0162 119.9907 119.9931 120.0001 120.0027 119.9972 120.0081 120.3354 119.6565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 11 11 11 10 10 33 33 33 34 34 34 35 35 26 26 26 27 27 27 6 6 6 11 11 11 19 19 19 6 6 8 8 19 19 7 7 20 20 21 21 8 8 14 14 8 8 13 13 1 1 1 2 2 2 22 22 22 3 3 3 10 10 10 23 23 23 9 9 24 24 9 9 25 25 5 5 13 13 14 14 31 31 1 1 1 1 1 2 2 2 3 3 3 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 10 10 10 11 11 10 10 10 12 12 12 16 16 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 12 22 4 7 1 12 22 10 15 23 13 18 8 11 19 8 11 19 9 20 21 9 20 21 9 20 21 1 4 1 4 1 4 13 14 13 14 13 14 16 24 16 24 17 25 17 25 3 15 23 3 15 23 3 15 23 28 29 30 28 29 30 28 29 30 5 18 5 18 18 31 18 31 17 32 17 32 16 32 16 32 61.3177 -178.5409 -60.09 -0.0098 -178.3817 -87.0368 153.9474 33.738 59.3971 -177.7106 -60.063 0.3029 -179.6603 175.1333 -64.317 53.6766 59.1071 179.6568 -62.3496 -179.6453 -57.5005 58.3255 62.2676 -175.5876 -59.7616 -59.829 62.3158 178.1418 145.0789 -33.3025 -95.3291 86.2895 27.7459 -150.6355 -89.9861 89.971 147.2819 -32.761 32.9759 -147.067 179.9698 -0.2604 0.0136 179.7834 -179.9647 -0.1373 -0.0085 179.8189 59.2995 -61.297 177.7942 -178.9923 60.4111 -60.4976 -58.6185 -179.215 59.8762 179.2307 -58.6648 58.9078 -60.0973 62.0073 179.5798 61.6406 -176.2548 -58.6823 -179.9794 -0.0162 0.2493 -179.7874 0.0059 179.9343 -179.8245 0.1039 179.9771 0.0278 0.0139 -179.9355 -0.0087 179.941 -179.9371 0.0126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9348 LenP2D= 30468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.88D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00337 0.00354 0.00511 0.00668 0.00883 0.01004 0.01261 0.01641 0.01827 0.02010 0.02104 0.02163 0.02167 0.02177 0.02220 0.02243 0.02262 0.02302 0.02641 0.03902 0.04298 0.04542 0.04635 0.05039 0.05363 0.05599 0.05728 0.05756 0.05881 0.06168 0.06909 0.07274 0.07470 0.09156 0.09837 0.13197 0.15459 0.15679 0.15947 0.15993 0.15999 0.16002 0.16013 0.16019 0.16071 0.16144 0.16406 0.16673 0.17056 0.17704 0.18829 0.19812 0.20095 0.20938 0.21985 0.23131 0.23536 0.24644 0.24799 0.25577 0.26427 0.27790 0.29501 0.30064 0.30759 0.31040 0.31884 0.33771 0.33842 0.34007 0.34091 0.34148 0.34179 0.34366 0.34433 0.35225 0.35240 0.35287 0.35396 0.37359 0.40581 0.41540 0.42519 0.42792 0.43041 0.44422 0.44541 0.46092 0.46480 0.47957 0.49193 0.50170 0.52351 0.52862 0.52896 0.52990 0.55352 0.90632 RFO step: Lambda=-2.16441029D-07. 1 2 3 0.00118569 0.00000133 0.00000000 0.00000127 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 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.86859 2.62744 2.69452 1.88412 2.77453 1.87754 2.37836 2.65742 1.87025 2.75985 1.92917 1.92937 2.96920 2.89811 2.10449 2.87260 2.09340 2.08707 2.67995 2.67800 2.90607 2.10149 2.89145 2.10142 2.67475 2.07615 2.67090 2.07035 2.08370 2.08295 2.08397 2.67399 2.66949 2.06908 2.06705 1.99465 1.87121 1.94636 1.93718 2.03720 2.01547 1.99355 1.89966 1.94252 2.00789 1.87643 1.88322 1.84898 1.97727 1.86747 1.85862 1.93035 1.94023 1.88545 2.08747 2.11610 2.07788 1.95157 1.87746 1.81886 1.90846 1.95135 1.95390 2.14493 1.92344 2.21342 1.94712 1.86443 1.92198 1.97686 1.83692 1.91714 2.09902 2.08471 2.09944 2.09927 2.09162 2.09211 1.92537 1.91967 1.90614 1.90793 1.90776 1.89669 2.13909 2.03724 2.10684 2.10970 2.09209 2.08135 2.07343 2.08119 2.12821 1.13371 -3.05386 -0.97707 -0.20249 2.88601 -1.17517 3.03064 0.85679 0.64562 2.81466 -1.38740 -0.04408 3.10540 -3.05944 -0.99451 1.10853 0.80683 2.87177 -1.30838 2.98926 -1.16199 0.85109 0.88315 3.01509 -1.25501 -1.10409 1.02784 3.04093 2.41700 -0.78028 -1.78732 1.29858 0.22276 -2.97452 -1.76301 1.31463 2.42368 -0.78186 0.32917 -2.87637 3.07089 -0.06478 -0.00816 3.13935 -3.06130 0.05948 0.01669 3.13747 1.00705 -1.09737 3.09120 3.12978 1.02536 -1.06925 -0.98105 -3.08547 1.10310 3.10906 -1.06815 1.01192 -1.02344 1.08253 -3.12058 1.02479 3.13077 -1.07235 3.13915 -0.01064 -0.00842 3.12498 -0.00661 3.12473 -3.12738 0.00396 -3.12868 -0.01506 0.02064 3.13426 -0.01205 -3.12489 3.13973 0.02689 0.00001 0.00000 -0.00003 -0.00001 0.00005 -0.00003 -0.00002 -0.00012 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00007 -0.00002 0.00000 0.00005 0.00001 0.00002 -0.00003 0.00006 0.00005 -0.00005 -0.00009 0.00000 0.00002 -0.00010 0.00003 0.00003 0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00004 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00005 -0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00005 0.00006 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -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 -0.00010 0.00005 0.00005 0.00002 -0.00001 0.00000 -0.00012 -0.00008 -0.00002 -0.00002 0.00002 0.00000 0.00013 -0.00010 -0.00004 0.00001 -0.00003 -0.00001 0.00000 -0.00006 -0.00005 -0.00001 -0.00005 -0.00004 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00002 -0.00009 -0.00003 -0.00020 -0.00004 0.00002 -0.00004 0.00005 -0.00010 0.00012 0.00011 -0.00003 -0.00003 -0.00010 0.00000 0.00005 0.00004 -0.00007 0.00004 0.00002 -0.00008 0.00006 0.00008 -0.00001 -0.00008 0.00002 0.00001 -0.00004 -0.00007 0.00004 -0.00006 0.00002 0.00014 -0.00007 -0.00003 -0.00003 0.00006 0.00001 0.00003 -0.00004 0.00000 0.00009 0.00005 -0.00003 -0.00003 -0.00008 -0.00003 0.00002 0.00001 -0.00004 0.00000 0.00004 0.00001 -0.00003 0.00002 0.00054 0.00060 0.00050 0.00000 0.00004 0.00032 0.00036 0.00041 -0.00022 -0.00022 -0.00031 -0.00043 -0.00036 -0.00094 -0.00090 -0.00075 -0.00044 -0.00040 -0.00026 -0.00053 -0.00061 -0.00058 -0.00056 -0.00063 -0.00061 -0.00067 -0.00074 -0.00072 -0.00028 -0.00023 -0.00029 -0.00024 -0.00032 -0.00028 0.00018 0.00029 0.00022 0.00033 0.00022 0.00033 0.00030 0.00020 0.00020 0.00010 -0.00017 -0.00022 -0.00006 -0.00011 -0.00019 -0.00020 -0.00022 -0.00017 -0.00018 -0.00020 -0.00018 -0.00019 -0.00021 -0.00001 0.00001 0.00000 -0.00007 -0.00005 -0.00006 0.00008 0.00010 0.00009 -0.00011 -0.00018 -0.00001 -0.00008 -0.00009 -0.00010 -0.00004 -0.00005 -0.00003 -0.00023 0.00003 -0.00016 0.00011 0.00031 0.00012 0.00032 -0.00003 0.00009 -0.00010 -0.00004 0.00011 -0.00004 -0.00004 -0.00022 -0.00003 -0.00001 0.00002 0.00003 0.00002 0.00006 0.00002 0.00004 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00007 -0.00002 0.00006 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00006 0.00000 0.00001 0.00011 -0.00021 0.00010 0.00022 -0.00009 0.00002 -0.00021 0.00008 0.00020 -0.00023 -0.00023 0.00002 0.00015 -0.00026 0.00005 0.00011 -0.00005 0.00001 0.00016 0.00009 -0.00012 0.00003 -0.00002 0.00009 0.00017 -0.00005 -0.00012 -0.00004 0.00003 -0.00007 0.00000 0.00000 0.00025 -0.00018 0.00001 0.00006 -0.00016 0.00004 -0.00002 -0.00003 -0.00005 0.00007 -0.00002 0.00008 0.00004 0.00004 -0.00003 -0.00009 -0.00005 0.00008 0.00005 -0.00013 -0.00001 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0.00036 0.00049 0.00047 0.00012 0.00025 -0.00004 0.00002 0.00000 0.00009 0.00014 0.00013 0.00020 0.00026 0.00024 0.00007 -0.00020 -0.00025 -0.00051 0.00020 0.00000 0.00007 -0.00014 -0.00003 -0.00019 0.00022 0.00006 -0.00022 -0.00006 -0.00002 0.00015 2.86846 2.62759 2.69447 1.88410 2.77464 1.87749 2.37820 2.65712 1.87020 2.75982 1.92921 1.92941 2.96935 2.89807 2.10447 2.87266 2.09333 2.08710 2.67995 2.67793 2.90603 2.10149 2.89141 2.10138 2.67481 2.07610 2.67099 2.07033 2.08372 2.08294 2.08398 2.67402 2.66944 2.06906 2.06705 1.99480 1.87097 1.94649 1.93743 2.03701 2.01547 1.99313 1.89970 1.94274 2.00762 1.87624 1.88314 1.84925 1.97713 1.86748 1.85870 1.93020 1.94024 1.88566 2.08760 2.11591 2.07795 1.95156 1.87747 1.81910 1.90849 1.95121 1.95378 2.14499 1.92339 2.21338 1.94704 1.86472 1.92173 1.97689 1.83712 1.91691 2.09903 2.08467 2.09947 2.09923 2.09172 2.09205 1.92545 1.91980 1.90623 1.90786 1.90764 1.89656 2.13913 2.03731 2.10672 2.10965 2.09208 2.08141 2.07356 2.08108 2.12819 1.13399 -3.05354 -0.97676 -0.20188 2.88594 -1.17523 3.03056 0.85694 0.64350 2.81273 -1.38956 -0.04532 3.10441 -3.06378 -0.99891 1.10446 0.80344 2.86830 -1.31151 2.98885 -1.16267 0.85070 0.88257 3.01423 -1.25558 -1.10485 1.02681 3.04018 2.41658 -0.78141 -1.78768 1.29751 0.22235 -2.97564 -1.76351 1.31439 2.42337 -0.78191 0.32868 -2.87660 3.07131 -0.06405 -0.00799 3.13984 -3.06173 0.05918 0.01652 3.13743 1.00774 -1.09702 3.09168 3.13048 1.02572 -1.06877 -0.98058 -3.08534 1.10336 3.10902 -1.06814 1.01191 -1.02336 1.08268 -3.12046 1.02500 3.13103 -1.07210 3.13921 -0.01083 -0.00867 3.12447 -0.00641 3.12473 -3.12732 0.00382 -3.12872 -0.01525 0.02085 3.13432 -0.01228 -3.12495 3.13971 0.02704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000024 0.006382 0.001186 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.250266e-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 R32 R33 R34 R35 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 15 16 17 17 18 10 11 10 33 12 34 11 16 35 7 26 27 8 11 19 9 20 21 13 14 12 22 15 23 16 24 17 25 28 29 30 18 18 31 32 1.518 1.3904 1.4259 0.997 1.4682 0.9935 1.2586 1.4062 0.9897 1.4605 1.0209 1.021 1.5712 1.5336 1.1137 1.5201 1.1078 1.1044 1.4182 1.4171 1.5378 1.1121 1.5301 1.112 1.4154 1.0987 1.4134 1.0956 1.1026 1.1022 1.1028 1.415 1.4126 1.0949 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 10 12 16 7 7 26 6 6 6 8 8 11 7 7 7 9 9 20 8 8 13 1 1 1 2 2 12 1 1 4 3 3 3 10 10 15 9 9 16 9 9 17 12 12 12 28 28 29 5 5 13 14 14 18 16 16 17 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 11 33 34 35 26 27 27 8 11 19 11 19 19 9 20 21 20 21 21 13 14 14 2 12 22 12 22 22 4 7 7 10 15 23 15 23 23 16 24 24 17 25 25 28 29 30 29 30 30 13 18 18 18 31 31 17 32 32 114.2852 107.2123 111.5183 110.9924 116.7229 115.4782 114.2218 108.8422 111.298 115.0437 107.5114 107.9005 105.9386 113.2893 106.998 106.4911 110.6009 111.167 108.0284 119.603 121.2435 119.0538 111.8166 107.5708 104.2133 109.3466 111.8041 111.95 122.8956 110.2053 126.8196 111.5618 106.8239 110.1213 113.2658 105.2475 109.8439 120.2649 119.4453 120.2889 120.2793 119.8408 119.8692 110.3153 109.9887 109.214 109.3161 109.3067 108.6723 122.5606 116.725 120.7128 120.8768 119.8682 119.2525 118.7991 119.2436 121.9372 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 11 11 11 10 10 33 33 33 34 34 34 35 35 26 26 26 27 27 27 6 6 6 11 11 11 19 19 19 6 6 8 8 19 19 7 7 20 20 21 21 8 8 14 14 8 8 13 13 1 1 1 2 2 2 22 22 22 3 3 3 10 10 10 23 23 23 9 9 24 24 9 9 25 25 5 5 13 13 14 14 31 1 1 1 1 1 2 2 2 3 3 3 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 10 10 10 11 11 10 10 10 12 12 12 16 16 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 12 22 4 7 1 12 22 10 15 23 13 18 8 11 19 8 11 19 9 20 21 9 20 21 9 20 21 1 4 1 4 1 4 13 14 13 14 13 14 16 24 16 24 17 25 17 25 3 15 23 3 15 23 3 15 23 28 29 30 28 29 30 28 29 30 5 18 5 18 18 31 18 31 17 32 17 32 16 32 16 64.9565 -174.9731 -55.9818 -11.6021 165.356 -67.3325 173.6429 49.0907 36.9911 161.2681 -79.4919 -2.5254 177.9262 -175.2932 -56.9811 63.5144 46.2281 164.5401 -74.9644 171.2717 -66.5773 48.7638 50.6008 172.7518 -71.907 -63.2598 58.8912 174.2324 138.484 -44.7067 -102.4061 74.4031 12.7632 -170.4276 -101.0133 75.323 138.8665 -44.7971 18.8598 -164.8039 175.9492 -3.7114 -0.4676 179.8718 -175.3995 3.4077 0.9565 179.7637 57.6997 -62.8748 177.1127 179.3232 58.7487 -61.2638 -56.2098 -176.7843 63.2032 178.1359 -61.2007 57.9786 -58.639 62.0245 -178.7963 58.7163 179.3798 -61.4409 179.8598 -0.6094 -0.4825 179.0483 -0.3789 179.0338 -179.1858 0.2269 -179.2604 -0.8627 1.1823 179.58 -0.6905 -179.043 179.8932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.13209999999987 AuxInfo=1/0/N:15,17,14,18,13,8,12,9,16,7,10,11,6,3,5,2,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,12.3,17.1/rA:35OOOO1ONCCC3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s2;s1s4s7;s3s10;s9;s9;s12;s5s13;s14;s16s17;s7;s8;s8;s10;s12;s13;s14;s6;s6;s15;s15;s15;s17;s18;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373345 0.000000 2.776267 3.653448 0.000000 2.305412 2.867742 4.769313 0.000000 4.692721 6.093804 3.802738 5.503087 0.000000 3.511710 4.889894 6.184777 2.768706 6.895372 0.000000 2.352891 4.260460 4.840495 2.439438 5.603155 1.463940 0.000000 3.226210 5.349384 5.166727 3.252468 4.886782 2.450758 1.535329 0.000000 3.165452 5.446828 4.257235 3.913050 3.643731 3.812157 2.543400 1.510887 0.000000 1.440336 1.424156 2.408796 2.745134 4.755154 4.704181 3.704405 4.508322 4.295170 0.000000 1.366223 2.895394 4.043132 1.224125 5.104337 2.399519 1.519450 2.518581 3.045203 2.390995 0.000000 2.397664 2.413689 1.428151 4.241569 4.861387 5.872737 4.724757 5.430509 4.884512 1.532185 3.677115 0.000000 3.224648 5.202845 3.801534 3.842564 2.386935 4.617396 3.354913 2.499934 1.385148 3.945241 3.239947 4.531481 0.000000 3.895398 6.252056 4.470598 5.097853 4.150767 4.612791 3.354762 2.499935 1.385258 5.052532 4.069432 5.292232 2.416110 0.000000 2.915865 2.935391 2.399012 4.933452 6.091107 6.000876 4.959194 5.889834 5.475955 2.540194 4.197996 1.522734 5.471679 5.629250 0.000000 3.997556 5.829210 3.532474 5.007745 1.360971 5.927454 4.581903 3.781714 2.398991 4.446612 4.375397 4.612309 1.394930 2.789797 5.615472 0.000000 4.555749 6.782055 4.244114 6.024815 3.658435 5.923692 4.581623 3.781582 2.398967 5.452898 5.020506 5.361504 2.789836 1.394738 5.769004 2.416079 0.000000 4.599702 6.591001 3.775956 5.986882 2.386651 6.482108 5.085291 4.280852 2.769966 5.182240 5.147504 5.037632 2.416029 2.415792 5.762172 1.394956 1.394778 0.000000 2.410840 4.401004 4.647557 3.252753 5.943878 2.088215 1.096521 2.184853 2.815792 3.827847 2.149478 4.552501 3.797627 3.185583 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5.759799 2.562215 4.314012 1.530088 6.018272 5.538201 0.000000 4.225238 5.379184 4.051194 4.557901 1.406246 5.977920 4.711849 3.843619 2.457225 4.184270 4.308663 4.689504 1.415417 2.819806 6.057915 0.000000 4.166251 6.018366 3.428426 5.455173 3.696092 5.955960 4.553696 3.854526 2.454743 4.607599 4.641615 4.602580 2.818632 1.413380 5.572604 2.433864 0.000000 4.482078 5.866764 3.552362 5.427830 2.401980 6.534534 5.147190 4.370779 2.852911 4.514125 4.897570 4.584185 2.459982 2.458139 5.834392 1.415014 1.412634 0.000000 2.346178 4.645456 4.486567 3.319151 6.226470 2.179473 1.113650 2.187384 2.839714 3.855851 2.128425 4.583696 3.982364 3.059719 4.774160 4.982838 4.278251 5.112884 0.000000 4.159354 6.337170 5.932934 4.196399 5.806461 2.733154 2.171088 1.107778 2.173233 5.430710 3.447986 6.317297 3.366920 2.784933 6.899584 4.572167 4.163364 4.905056 2.468017 0.000000 3.883494 5.555913 5.963259 3.016935 5.014111 2.579718 2.161885 1.104432 2.177834 4.856137 2.793415 6.057412 2.653159 3.461305 6.858725 4.063283 4.628000 4.882940 3.072037 1.790038 0.000000 2.090442 2.108968 2.752692 2.655060 3.724434 5.066467 3.928464 4.237661 3.600758 1.112059 2.612047 2.209093 3.143406 4.120543 3.532387 3.289510 4.221468 3.844205 4.189371 5.268725 4.485578 0.000000 3.403543 2.622085 2.124992 4.801526 5.305621 6.926505 5.767874 6.333343 5.574124 2.121553 4.542086 1.112024 5.310220 5.548744 2.175532 5.007068 5.248696 4.965187 5.624669 7.230970 6.802382 2.502302 0.000000 3.932534 5.012332 5.140266 3.170237 2.736619 4.558637 3.657934 2.734617 2.179473 4.177237 3.304062 5.289310 1.098651 3.438628 6.517124 2.186105 3.917272 3.454847 4.380573 3.648155 2.395910 3.324729 5.718217 0.000000 3.833296 6.187120 4.261033 5.120877 5.320386 4.523680 3.298210 2.773619 2.180295 4.919547 4.044634 5.160299 3.438603 1.095582 5.703252 3.915343 2.177220 3.446693 2.766017 2.643994 3.817405 4.861107 6.100072 4.346126 0.000000 3.707066 5.042908 6.494239 3.178282 7.717359 1.020873 2.125082 3.411097 4.667597 4.953766 2.754357 6.076745 5.462986 5.401629 6.108693 6.713501 6.658075 7.241472 2.597189 3.701571 3.538769 5.334221 6.971344 5.336013 5.228212 0.000000 4.425125 6.188321 6.975638 3.902705 7.516251 1.020978 2.111434 2.637911 4.121031 5.784048 3.386016 6.881951 5.082492 4.872360 7.114165 6.422096 6.254404 6.932252 2.647061 2.495668 2.726247 5.927447 7.817759 4.994782 4.614718 1.714589 0.000000 3.394836 2.616967 3.378593 4.968580 7.339942 6.441638 5.597189 6.694439 6.424697 2.810122 4.537375 2.174512 6.608403 6.385104 1.102645 6.742760 6.514354 6.690393 5.261739 7.461444 7.251325 3.845601 2.507186 6.955725 6.568178 6.143402 7.357533 0.000000 2.662908 3.344331 2.661366 4.792919 6.996612 5.581077 4.596204 5.648914 5.379936 2.831557 3.946040 2.170058 5.889336 5.088080 1.102248 6.105369 5.329435 5.838635 3.979244 6.238847 6.411780 3.832171 3.090670 6.432563 5.066961 5.409472 6.364923 1.798562 0.000000 3.981725 3.932745 2.623062 6.008345 7.256218 7.256810 6.177384 7.044907 6.482375 3.503479 5.340336 2.160537 6.736082 6.067879 1.102788 6.594455 5.902744 6.173847 5.618524 7.698124 7.776511 4.352444 2.508431 7.329093 6.196910 7.122659 8.065426 1.798899 1.791485 0.000000 4.828240 6.686887 3.616237 6.379818 4.569092 6.710683 5.314803 4.733206 3.445115 5.263017 5.472883 4.968645 3.913522 2.176655 5.765744 3.425300 1.094912 2.169330 4.848263 4.894298 5.593672 5.014052 5.612834 5.012151 2.504278 7.361893 6.967474 6.792664 5.492336 5.911182 0.000000 5.317164 6.452391 3.855142 6.333389 2.599389 7.602820 6.201699 5.464230 3.946496 5.129287 5.856207 4.962369 3.443203 3.459027 6.235354 2.170486 2.196995 1.093836 6.123472 5.984068 5.951959 4.449001 5.157987 4.347292 4.362848 8.280825 8.020177 7.113307 6.371152 6.416178 2.526571 0.000000 2.660840 0.997034 4.439497 2.137888 5.707544 4.767017 4.193865 5.057180 5.077941 1.966870 2.685588 3.276239 4.822103 5.824090 3.878786 5.363981 6.268212 6.064576 4.631324 6.084141 5.078830 2.288892 3.489357 4.610016 6.339357 4.640112 5.771675 3.554239 4.140276 4.900332 7.052081 6.731549 0.000000 2.923053 3.917220 0.993550 4.617738 3.843084 6.110795 4.694495 4.759425 3.626617 2.556870 3.972545 2.052546 3.547802 3.246385 3.277402 3.077555 2.716486 2.614608 4.436231 5.492745 5.419643 2.412819 2.549444 4.346327 3.896553 6.485536 6.784952 4.159159 3.479034 3.595552 3.098570 2.969049 4.466503 0.000000 5.307897 5.739586 5.402305 4.873298 0.989695 6.843292 5.811203 4.976230 3.945525 4.910150 5.132758 5.652409 2.537282 4.697056 7.132438 1.988517 4.417863 3.245229 6.358519 5.827586 4.763484 3.813713 5.669023 2.375676 5.779490 7.536553 7.346323 7.599182 7.368498 7.735856 5.374603 3.571817 5.507191 4.477117 0.000000 0.4373606 0.3847863 0.2754798 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9346 LenP2D= 30455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.88D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 210 210 210 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -896.769998469950 -896.786153611142 -0.016155141192 -897.080796687952 -0.294643076810 -897.099814267334 -0.019017579382 -897.195644575548 -0.095830308214 -897.198412770912 -0.002768195364 -897.198672528606 -0.000259757694 -897.198807362427 -0.000134833821 -897.198812683753 -0.000005321326 -897.198751825294 0.000060858459 -897.198752691255 -0.000000865961 -897.198752518716 0.000000172539 -897.198752884030 -0.000000365313 -897.198752898976 -0.000000014947 -897.198752901253 -0.000000002276 -897.198752901474 -0.000000000221 -897.198752901478 -0.000000000004 -897.198752901452 0.000000000026 -897.198752901 18 8.942671145249e+02 -4.955949136224e+03 1.736470792602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.60807339e-02 -2.45634600e-01 1.13535845e-03 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005831339 0.003044861 0.015868973 -0.006549888 0.009524169 0.009896177 0.017787079 0.004108618 0.016996838 -0.019712941 -0.000221891 -0.038626768 0.008649055 0.030331468 -0.015462615 -0.003179846 -0.012745219 0.001603626 -0.005482906 -0.009451038 -0.001139518 0.009436371 0.002026965 -0.005804858 -0.014639279 -0.026565779 0.000063417 -0.010407020 0.022149619 -0.006852779 0.019773658 -0.008928990 0.031145626 -0.014886542 -0.004595716 0.010443394 0.000814663 0.003386947 -0.005327557 0.007409533 0.001780997 0.015246416 0.003016648 0.001340950 0.006187379 -0.001646075 -0.013467058 0.015708704 0.003497045 0.003245960 0.004748081 0.011163092 0.013782919 0.003885546 0.007712134 0.014541746 0.005546535 -0.001539245 -0.004205000 0.006089932 -0.007259207 -0.003003923 -0.003563886 0.006557691 -0.001990612 -0.009509707 -0.010606570 0.001744762 -0.009053533 -0.004346408 -0.003722372 -0.007447234 -0.001352394 -0.005568075 0.003795768 -0.012990377 -0.000375960 -0.003311613 0.007939296 -0.010124992 0.000801781 -0.005171012 -0.001709420 -0.002746629 0.002560221 -0.005620742 -0.000253974 0.000878120 0.006172015 0.000324452 0.003567341 0.002609594 0.004543594 0.002164934 0.005252040 -0.002472312 -0.007147388 -0.013735968 -0.012227386 0.013930303 0.003114321 -0.013717192 -0.005771429 -0.002125196 -0.015378679 0.038626768 0.010568917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.225628729720 -897.225666908706 -0.000038178986 -897.225665976340 0.000000932366 -897.225667427916 -0.000001451576 -897.225667472673 -0.000000044758 -897.225667493069 -0.000000020395 -897.225667496087 -0.000000003018 -897.225667496252 -0.000000000166 -897.225667496235 0.000000000018 -897.225667496 9 8.930305093674e+02 -4.940453213292e+03 1.729459772607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13246 0.85916 0.95524 0.90783 1.23688 0.98377 1.18150 0.45618 0.15719 0.37456 1.13232 0.85945 0.94447 0.91403 1.07134 1.20538 1.17453 0.32515 0.42686 0.36766 1.13235 0.85946 0.94420 0.92450 0.95530 1.33244 1.14816 0.21124 0.52487 0.41681 1.13252 0.85916 0.97284 0.86182 1.04675 1.28727 1.04560 0.37296 0.45225 0.23340 1.13231 0.85944 0.94863 0.90033 1.28691 1.19002 0.97653 0.50426 0.42656 0.20995 1.15919 0.83131 0.82007 0.77645 0.94544 0.91122 1.25092 0.16513 0.17759 0.58105 1.17437 0.81410 0.73276 0.59935 0.85012 0.81565 0.92447 0.06023 0.02540 0.18040 1.17427 0.81412 0.72309 0.70339 0.84495 0.88643 0.94179 0.10689 0.16166 0.25102 1.17442 0.81395 0.75660 0.40141 0.79566 0.86601 0.91367 0.12904 -0.10423 -0.27403 1.17463 0.81395 0.76739 0.54926 0.80661 0.78240 0.87399 0.09683 0.06331 0.15020 1.17469 0.81378 0.81089 0.25315 0.73962 0.84419 0.83652 0.16272 0.01750 0.05741 1.17445 0.81407 0.74482 0.55460 0.75138 0.90615 0.88648 0.01563 0.11440 0.09377 1.17431 0.81403 0.74042 0.57450 0.83416 0.88100 0.92628 0.24956 0.15992 0.24312 1.17435 0.81406 0.74759 0.56598 0.80975 0.88836 0.92412 0.19431 0.12604 0.15877 1.17421 0.81434 0.72732 0.67926 0.90132 0.93879 0.88263 0.17939 0.23498 0.15942 1.17448 0.81400 0.77489 0.31493 0.83412 0.88426 0.80487 0.14430 0.01491 -0.05686 1.17442 0.81411 0.75680 0.52001 0.78412 0.88618 0.93036 0.20277 0.04047 0.08230 1.17433 0.81411 0.74619 0.56938 0.82135 0.91381 0.89673 0.24358 0.18656 0.04144 0.51278 0.23583 0.51168 0.26481 0.50961 0.23971 0.51446 0.24170 0.51448 0.27894 0.51193 0.23927 0.51534 0.25010 0.49898 0.21620 0.50033 0.21315 0.50681 0.26198 0.50765 0.25520 0.50912 0.26088 0.51464 0.25074 0.50999 0.22354 0.46881 0.14456 0.48341 0.16136 0.48357 0.15828 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.244754 -0.421183 -0.449350 -0.264583 -0.434928 -0.618374 -0.176854 -0.607613 0.527499 -0.078570 0.289530 -0.055748 -0.597295 -0.403343 -0.691643 0.296106 -0.191543 -0.407488 0.251398 0.223503 0.250680 0.243842 0.206586 0.248793 0.234550 0.284816 0.286515 0.231203 0.237143 0.230006 0.234615 0.266472 0.386633 0.355224 0.358153 0.00000 4.35204121e-01 -1.19406410e+00 -4.20371974e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1062 -3.0350 -0.1068 3.2321 -112.4971 -102.7774 -101.4031 0.5387 -1.7629 -9.3075 -6.9379 2.7818 4.1561 0.5387 -1.7629 -9.3075 -1.8872 -60.3323 -40.1407 -1.3869 -12.9195 19.1060 19.4915 -13.7955 26.6772 19.8016 -2686.0930 -2076.6104 -816.7821 118.9832 199.2425 39.9478 -168.4774 129.6163 -73.2519 -775.0563 -560.4200 -575.6453 11.3875 23.6203 -22.1247 0 -897.2256675 9.819E-9 3.693E-5 -5.1581583,2.0682142,3.0899441,0.4004953,-1.3106778,-6.9198781 C01[X(C12H17N1O5)] 0.4352041 -1.1940641 -0.0420372 @ 0.000028983 -0.000004680 -0.000024085 0.000025097 0.000026715 0.000003674 0.000085534 -0.000034205 -0.000021905 0.000061847 0.000003809 -0.000007741 -0.000068128 -0.000094573 0.000102762 -0.000019979 0.000044855 0.000022250 -0.000004394 0.000005951 -0.000032415 0.000040103 -0.000069746 0.000003301 -0.000013890 0.000039836 -0.000019842 -0.000048174 -0.000012752 0.000012911 -0.000072511 0.000007334 -0.000002112 -0.000018959 0.000000481 0.000002893 -0.000004000 -0.000041467 0.000021205 -0.000054839 -0.000044281 0.000015044 0.000015062 0.000002375 -0.000037016 0.000084101 0.000137970 -0.000145845 0.000024083 0.000058262 -0.000027894 -0.000024743 -0.000072983 0.000060671 -0.000024356 -0.000032796 0.000005878 -0.000002464 0.000020116 -0.000010438 -0.000010731 0.000007914 -0.000013496 0.000005948 0.000013986 -0.000000838 0.000001473 0.000016512 0.000019766 -0.000013819 0.000016124 0.000012152 0.000001383 -0.000000201 0.000000288 0.000007697 -0.000024130 0.000033673 -0.000020042 -0.000014324 -0.000028043 -0.000011054 0.000001476 0.000011816 0.000000874 0.000015022 0.000002000 -0.000012023 -0.000002545 0.000005516 0.000005992 -0.000011815 0.000004289 0.000003032 -0.000001136 0.000002300 0.000008433 0.000005390 0.000009241 -0.000017578 0.000016808 0.000023190 0.000042043 0.000020702 -0.000003149 238.13209999999987 AuxInfo=1/0/N:15,17,14,18,13,8,12,9,16,7,10,11,6,3,5,2,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,12.3,17.1/rA:35OOOO1ONCCC3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s2;s1s4s7;s3s10;s9;s9;s12;s5s13;s14;s16s17;s7;s8;s8;s10;s12;s13;s14;s6;s6;s15;s15;s15;s17;s18;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000115456 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.13209999999987 0 1 AuxInfo=1/0/N:15,17,14,18,13,8,12,9,16,7,10,11,6,3,5,2,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,12.3,17.1/rA:35OOOO1ONCCC3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s2;s1s4s7;s3s10;s9;s9;s12;s5s13;s14;s16s17;s7;s8;s8;s10;s12;s13;s14;s6;s6;s15;s15;s15;s17;s18;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21118.inp" -scrdir="/scratch/" chk=000115456-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 000115456 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000080 0.113244 0.029247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.157816e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1420.7372807189 214 500 214 68 68 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.13209999999987 AuxInfo=1/0/N:15,17,14,18,13,8,12,9,16,7,10,11,6,3,5,2,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,12.3,17.1/rA:35OOOO1ONCCC3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s2;s1s4s7;s3s10;s9;s9;s12;s5s13;s14;s16s17;s7;s8;s8;s10;s12;s13;s14;s6;s6;s15;s15;s15;s17;s18;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438489 0.000000 2.876899 3.721522 0.000000 2.327649 2.808473 4.867171 0.000000 5.166606 5.776565 4.808180 5.176082 0.000000 3.561793 5.188267 6.258275 2.976734 7.020030 0.000000 2.399597 4.437397 4.893983 2.499893 5.843351 1.460452 0.000000 3.312269 5.348590 5.236516 3.173285 5.013790 2.466559 1.571234 0.000000 3.196222 5.194370 4.285883 3.587267 3.760759 3.829541 2.582286 1.520116 0.000000 1.517994 1.425878 2.485988 2.728945 4.770954 4.866823 3.783292 4.469215 4.038703 0.000000 1.390383 2.966681 4.143420 1.258575 5.217421 2.472233 1.533612 2.504168 2.903906 2.444086 0.000000 2.465493 2.418859 1.468221 4.237590 5.272465 6.022458 4.831677 5.482176 4.812721 1.537827 3.739067 0.000000 3.595211 5.018031 4.386370 3.536043 2.474549 4.670992 3.515620 2.540041 1.418167 3.930082 3.289654 4.797107 0.000000 3.536338 5.710328 3.825435 4.647133 4.225051 4.648839 3.307312 2.560022 1.417137 4.389803 3.725751 4.721927 2.443656 0.000000 2.996272 2.942736 2.407750 4.948954 6.758091 6.262548 5.234588 6.188564 5.759800 2.562216 4.314013 1.530088 6.018272 5.538200 0.000000 4.225238 5.379184 4.051194 4.557901 1.406246 5.977920 4.711848 3.843618 2.457225 4.184270 4.308663 4.689504 1.415417 2.819805 6.057916 0.000000 4.166251 6.018365 3.428426 5.455173 3.696092 5.955961 4.553696 3.854526 2.454743 4.607599 4.641615 4.602580 2.818631 1.413379 5.572604 2.433864 0.000000 4.482079 5.866763 3.552362 5.427830 2.401980 6.534534 5.147190 4.370779 2.852911 4.514125 4.897570 4.584185 2.459981 2.458139 5.834392 1.415014 1.412634 0.000000 2.346179 4.645455 4.486567 3.319151 6.226470 2.179473 1.113650 2.187385 2.839715 3.855851 2.128425 4.583696 3.982364 3.059720 4.774160 4.982838 4.278251 5.112885 0.000000 4.159354 6.337169 5.932934 4.196399 5.806461 2.733154 2.171088 1.107778 2.173233 5.430710 3.447986 6.317297 3.366920 2.784933 6.899584 4.572166 4.163363 4.905055 2.468017 0.000000 3.883494 5.555912 5.963258 3.016935 5.014111 2.579718 2.161884 1.104431 2.177833 4.856136 2.793414 6.057412 2.653159 3.461304 6.858725 4.063283 4.628000 4.882939 3.072037 1.790037 0.000000 2.090442 2.108967 2.752693 2.655060 3.724434 5.066467 3.928463 4.237661 3.600758 1.112060 2.612047 2.209094 3.143406 4.120543 3.532388 3.289510 4.221469 3.844205 4.189372 5.268725 4.485577 0.000000 3.403543 2.622084 2.124992 4.801526 5.305621 6.926506 5.767874 6.333342 5.574124 2.121553 4.542086 1.112024 5.310220 5.548743 2.175533 5.007069 5.248697 4.965187 5.624669 7.230970 6.802382 2.502302 0.000000 3.932534 5.012332 5.140265 3.170237 2.736619 4.558638 3.657934 2.734616 2.179473 4.177237 3.304062 5.289310 1.098651 3.438628 6.517124 2.186104 3.917272 3.454847 4.380573 3.648155 2.395910 3.324728 5.718216 0.000000 3.833297 6.187120 4.261033 5.120878 5.320386 4.523681 3.298211 2.773619 2.180295 4.919548 4.044635 5.160299 3.438602 1.095582 5.703252 3.915342 2.177219 3.446693 2.766017 2.643994 3.817405 4.861107 6.100072 4.346126 0.000000 3.707066 5.042908 6.494240 3.178282 7.717359 1.020873 2.125083 3.411097 4.667598 4.953766 2.754357 6.076745 5.462986 5.401629 6.108693 6.713501 6.658075 7.241472 2.597189 3.701571 3.538768 5.334221 6.971344 5.336014 5.228213 0.000000 4.425126 6.188321 6.975637 3.902705 7.516250 1.020978 2.111434 2.637911 4.121031 5.784048 3.386015 6.881951 5.082492 4.872360 7.114165 6.422095 6.254404 6.932252 2.647061 2.495667 2.726246 5.927447 7.817759 4.994782 4.614718 1.714589 0.000000 3.394836 2.616967 3.378594 4.968581 7.339943 6.441639 5.597189 6.694439 6.424697 2.810122 4.537376 2.174512 6.608403 6.385104 1.102645 6.742761 6.514354 6.690393 5.261739 7.461444 7.251325 3.845602 2.507186 6.955725 6.568178 6.143402 7.357533 0.000000 2.662908 3.344331 2.661366 4.792919 6.996612 5.581077 4.596204 5.648914 5.379936 2.831558 3.946041 2.170058 5.889335 5.088080 1.102247 6.105369 5.329434 5.838635 3.979244 6.238847 6.411779 3.832172 3.090670 6.432562 5.066961 5.409472 6.364924 1.798563 0.000000 3.981725 3.932744 2.623062 6.008345 7.256217 7.256810 6.177384 7.044907 6.482375 3.503479 5.340337 2.160537 6.736082 6.067879 1.102788 6.594455 5.902744 6.173847 5.618524 7.698124 7.776510 4.352444 2.508430 7.329092 6.196910 7.122659 8.065426 1.798899 1.791485 0.000000 4.828240 6.686887 3.616237 6.379818 4.569092 6.710684 5.314803 4.733207 3.445115 5.263017 5.472883 4.968645 3.913522 2.176655 5.765745 3.425301 1.094912 2.169331 4.848263 4.894298 5.593672 5.014052 5.612834 5.012150 2.504278 7.361894 6.967474 6.792664 5.492335 5.911182 0.000000 5.317164 6.452391 3.855142 6.333389 2.599390 7.602821 6.201699 5.464230 3.946496 5.129287 5.856207 4.962369 3.443203 3.459027 6.235355 2.170487 2.196996 1.093836 6.123472 5.984068 5.951959 4.449002 5.157988 4.347291 4.362847 8.280826 8.020177 7.113307 6.371152 6.416178 2.526572 0.000000 2.660840 0.997034 4.439497 2.137889 5.707544 4.767017 4.193864 5.057180 5.077941 1.966870 2.685589 3.276238 4.822103 5.824090 3.878786 5.363981 6.268213 6.064576 4.631325 6.084141 5.078830 2.288892 3.489357 4.610016 6.339357 4.640113 5.771675 3.554238 4.140276 4.900332 7.052081 6.731549 0.000000 2.923053 3.917220 0.993550 4.617738 3.843084 6.110796 4.694495 4.759425 3.626617 2.556870 3.972546 2.052547 3.547801 3.246384 3.277402 3.077555 2.716486 2.614608 4.436231 5.492745 5.419642 2.412819 2.549445 4.346326 3.896553 6.485537 6.784952 4.159160 3.479035 3.595552 3.098569 2.969049 4.466504 0.000000 5.307896 5.739585 5.402304 4.873298 0.989694 6.843291 5.811202 4.976230 3.945525 4.910150 5.132758 5.652408 2.537281 4.697055 7.132438 1.988517 4.417863 3.245228 6.358519 5.827585 4.763483 3.813712 5.669022 2.375676 5.779490 7.536553 7.346323 7.599182 7.368498 7.735856 5.374603 3.571817 5.507191 4.477117 0.000000 C12H17NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.13209999999987 AuxInfo=1/0/N:15,17,14,18,13,8,12,9,16,7,10,11,6,3,5,2,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,12.3,17.1/rA:35OOOO1ONCCC3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s2;s1s4s7;s3s10;s9;s9;s12;s5s13;s14;s16s17;s7;s8;s8;s10;s12;s13;s14;s6;s6;s15;s15;s15;s17;s18;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4373606 0.3847863 0.2754798 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= 10153 NPrTT= 51789 LenC2= 9346 LenP2D= 30455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.88D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 211 211 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -896.826541642058 -896.809651897966 0.016889744091 -897.091056776142 -0.281404878175 -896.916072096979 0.174984679162 -897.200314297445 -0.284242200466 -897.223847499635 -0.023533202190 -897.225368556388 -0.001521056753 -897.225606352783 -0.000237796395 -897.225617109702 -0.000010756919 -897.225606115407 0.000010994294 -897.225605426327 0.000000689080 -897.225606947209 -0.000001520882 -897.225607069407 -0.000000122197 -897.225607165309 -0.000000095903 -897.225607178995 -0.000000013686 -897.225607179228 -0.000000000233 -897.225607179246 -0.000000000018 -897.225607179264 -0.000000000018 -897.225607179 18 8.930307504968e+02 -4.940453442935e+03 1.729459804540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605909. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.93D-15 1.00D-09 XBig12= 2.71D+02 7.86D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.93D-15 1.00D-09 XBig12= 1.03D+02 2.24D+00. 105 vectors produced by pass 2 Test12= 9.93D-15 1.00D-09 XBig12= 3.19D-01 4.46D-02. 105 vectors produced by pass 3 Test12= 9.93D-15 1.00D-09 XBig12= 1.44D-04 7.29D-04. 72 vectors produced by pass 4 Test12= 9.93D-15 1.00D-09 XBig12= 1.41D-08 9.16D-06. 4 vectors produced by pass 5 Test12= 9.93D-15 1.00D-09 XBig12= 1.06D-12 7.68D-08. 2 vectors produced by pass 6 Test12= 9.93D-15 1.00D-09 XBig12= 7.10D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 498 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.962 -11.662 167.332 -0.125 0.362 146.138 194.818 -33.612 294.168 1.151 6.117 314.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2791.200S 2017-08-22T04:50:26.000+02:00 -18.81229 -18.80333 -18.77991 -18.77477 -18.75088 -13.98787 -10.03810 -10.01462 -9.98081 -9.96043 -9.95538 -9.93145 -9.92067 -9.91914 -9.91864 -9.91467 -9.91014 -9.87282 -1.02571 -0.98094 -0.96106 -0.93094 -0.91822 -0.82456 -0.78996 -0.72377 -0.70399 -0.68375 -0.66904 -0.63630 -0.60218 -0.57448 -0.55041 -0.53203 -0.51457 -0.49976 -0.48855 -0.46518 -0.46242 -0.45155 -0.44671 -0.43993 -0.42521 -0.40843 -0.40419 -0.39516 -0.38433 -0.37434 -0.36887 -0.36578 -0.34887 -0.34351 -0.33996 -0.33286 -0.32320 -0.31876 -0.31678 -0.30487 -0.30029 -0.29638 -0.27578 -0.26969 -0.25164 -0.23934 -0.23572 -0.21351 -0.20768 -0.19100 -0.06604 -0.05239 -0.03978 0.02180 0.03701 0.05478 0.05703 0.06528 0.07548 0.08655 0.10611 0.11178 0.11271 0.12063 0.12917 0.13177 0.13759 0.13778 0.14160 0.15768 0.16032 0.16282 0.16670 0.17353 0.17821 0.18754 0.19362 0.19494 0.20466 0.20729 0.21829 0.22526 0.23012 0.25325 0.26014 0.26481 0.27352 0.28068 0.29231 0.30004 0.30526 0.31612 0.32843 0.33043 0.34172 0.35021 0.35161 0.35707 0.36484 0.37216 0.37893 0.38263 0.38904 0.39729 0.40365 0.41326 0.42277 0.43232 0.44017 0.44840 0.45644 0.46556 0.47592 0.49049 0.50440 0.50713 0.51225 0.52789 0.53751 0.54932 0.56456 0.57192 0.61015 0.61663 0.62357 0.64920 0.66399 0.66792 0.69016 0.69293 0.71285 0.72903 0.74547 0.77010 0.77616 0.79206 0.79567 0.84383 0.84455 0.84691 0.86129 0.88236 0.89316 0.91533 0.92733 0.93926 0.94212 0.94978 0.96834 0.97017 0.99019 1.00228 1.01346 1.02998 1.04302 1.06370 1.07894 1.09830 1.10402 1.11559 1.14675 1.15925 1.16468 1.19141 1.21483 1.24735 1.26502 1.26935 1.29255 1.34327 1.36063 1.44127 1.48259 1.65968 1.68864 1.72140 1.74824 1.83637 22.30137 22.41410 22.45355 22.52889 22.55149 22.57471 22.60632 22.64132 22.64643 22.65742 22.67990 22.76660 31.47266 41.49440 41.50627 41.52330 41.55055 41.56217 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.244793 -0.421249 -0.449318 -0.264553 -0.434975 -0.618318 -0.177114 -0.607703 0.527950 -0.078346 0.289515 -0.055957 -0.597438 -0.403530 -0.691619 0.296275 -0.191594 -0.407556 0.251453 0.223505 0.250673 0.243825 0.206643 0.248793 0.234556 0.284816 0.286518 0.231209 0.237146 0.230026 0.234643 0.266508 0.386645 0.355227 0.358139 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N C C C C C C C C C C C C -0.244793 -0.034604 -0.094091 -0.264553 -0.076837 -0.046984 0.074338 -0.133525 0.527950 0.165479 0.289515 0.150686 -0.348645 -0.168975 0.006763 0.296275 0.043049 -0.141049 0.00000 5.59458825e-01 1.13521179e+00 -1.22219030e-01 1.32962379e+02 -1.16623669e+01 1.67332263e+02 -1.24522054e-01 3.61627566e-01 1.46137713e+02 -10.4218 -6.7259 0.0005 0.0008 0.0010 4.9042 32.2037 35.5943 54.4319 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.0960 35.4058 54.3952 64.4566 78.9793 83.5216 89.0789 112.3793 128.6608 174.0807 194.6071 212.9094 221.4520 245.8978 253.0224 274.8674 284.1697 298.8148 326.3092 370.7561 373.8469 402.6105 428.4418 430.5638 447.4976 466.3352 516.2737 522.9740 561.3685 602.3537 616.0134 634.3060 682.2888 692.8712 709.3565 748.9553 790.8975 802.0683 828.9721 843.8653 862.4929 894.3140 922.0108 934.1154 946.6660 976.7425 984.4890 995.8983 1025.6345 1050.1419 1075.4942 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1.0550 1.1528 1.0674 2.4856 6.0868 4.5842 6.1999 1.2402 1.0826 1.0828 1.0858 1.0619 1.0349 1.1006 1.0917 1.1003 1.1006 1.0879 1.0928 1.0977 1.0646 1.0447 1.0670 1.0660 1.1003 0.0035 0.0043 0.0075 0.0117 0.0123 0.0126 0.0157 0.0201 0.0195 0.1193 0.0287 0.1119 0.1061 0.0436 0.1003 0.2021 0.1928 0.1705 0.2211 0.3363 0.0949 0.2903 0.3162 0.1733 0.3459 0.4465 1.1642 0.6755 0.7745 0.2677 1.0650 1.1229 0.8607 0.6861 1.7871 1.4114 0.9512 0.7661 1.2938 1.0577 0.8477 0.6787 1.5192 1.1742 1.2777 0.7455 3.4015 1.3562 1.9700 1.8316 1.1238 1.2402 3.6827 1.3536 1.1757 2.0893 0.9460 0.8994 1.1388 1.1394 0.9498 1.0712 1.6019 1.9275 1.1888 1.3804 1.3058 1.2476 1.3935 1.9785 6.3310 2.0432 1.8467 3.2865 1.3306 1.4726 1.3699 3.2653 9.2542 7.0181 9.5005 1.9768 5.4565 5.5714 5.6328 5.5945 5.5168 6.0998 6.2240 6.2739 6.3028 6.2980 6.4093 6.5265 7.5538 7.5520 7.7388 8.0357 8.5654 0.1161 0.7292 0.7824 2.1568 8.6096 4.1428 3.9998 10.2945 28.3594 0.2235 26.0737 1.5725 5.2010 70.8755 39.8675 7.8144 10.7145 2.7582 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