Gaussian 09 GINC-KIMIK2077 CBGUSER 000149372 EM64L-G09RevD.01 30-Jul-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 204.2034999999999 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,8,6,7,4,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,14.1,15.3/rA:29S3O1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s1s3;s3s4;s4s5;s3;s4s8;s1;s10;s10;s11;s12;s13s14;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5889.inp" -scrdir="/scratch/" chk=000149372.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 000149372 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 2 5 10 5 6 8 16 6 7 9 17 7 18 19 20 21 22 9 23 24 11 12 13 25 14 26 15 27 15 28 29 1.5007 1.809 1.8051 1.5467 1.5347 1.514 1.0901 1.5332 1.5468 1.5091 1.0903 1.5541 1.0979 1.0977 1.096 1.0964 1.0956 1.3407 1.0782 1.0781 1.3889 1.3891 1.3949 1.0862 1.3949 1.0859 1.395 1.086 1.3948 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 5 5 5 6 6 8 6 6 6 7 7 9 1 1 1 3 3 7 3 3 3 4 4 19 4 4 4 5 5 21 3 3 9 4 4 8 1 1 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 10 10 6 8 16 8 16 16 7 9 17 9 17 17 3 7 18 7 18 18 4 19 20 19 20 20 5 21 22 21 22 22 9 23 23 8 24 24 11 12 12 13 25 25 14 26 26 15 27 27 15 28 28 14 29 29 107.3522 106.2261 97.2238 99.8297 110.2138 117.2992 98.2932 113.3014 115.2395 101.5388 98.8085 115.4518 107.805 116.1007 115.0061 114.1769 114.067 107.3343 102.8591 109.7713 108.4836 93.5942 113.529 113.4531 113.5002 113.277 108.9493 102.536 110.2173 112.2577 109.6773 113.8367 108.2248 107.3364 126.3153 126.2711 107.1248 126.3046 126.5169 119.5812 119.5812 120.8376 119.5818 121.7607 118.6566 119.5854 121.4205 118.9877 119.9973 120.0214 119.9813 119.9956 120.0077 119.9965 120.0024 120.0005 119.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2 2 2 10 10 10 2 2 5 5 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 6 6 16 16 7 7 7 9 9 9 17 17 17 6 6 6 9 9 9 17 17 17 6 6 7 7 17 17 1 1 1 3 3 3 18 18 18 3 3 23 23 1 1 12 12 1 1 11 11 10 10 25 25 10 10 26 26 11 11 27 27 12 12 28 28 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 7 18 3 7 18 11 12 11 12 1 7 18 1 7 18 1 7 18 4 19 20 4 19 20 4 19 20 9 23 9 23 9 23 3 19 20 3 19 20 3 19 20 5 21 22 5 21 22 5 21 22 8 24 8 24 8 24 4 21 22 4 21 22 4 21 22 4 24 4 24 13 25 13 25 14 26 14 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 29 170.9443 -71.1714 49.0365 61.3901 179.2744 -60.5177 -20.492 159.5145 89.9946 -89.9988 163.6934 39.5687 -75.7477 60.9967 -63.1281 -178.4444 -73.5409 162.3344 47.018 -58.9904 -176.579 58.3233 53.3205 -64.268 170.6342 175.4582 57.8697 -67.2281 68.2475 -108.7076 -35.4926 147.5523 -156.1998 26.8451 57.062 174.6746 -60.3986 -53.2692 64.3433 -170.7298 -176.4642 -58.8516 66.0752 -33.5168 83.1935 -156.0871 69.7639 -173.5257 -52.8064 -159.5634 -42.853 77.8663 34.6567 -147.8748 -70.554 106.9145 158.1707 -24.3608 -127.93 114.9734 -6.4334 -3.7327 -120.8293 117.7639 112.5084 -4.5882 -125.995 0.5679 -176.8937 177.5247 0.0631 179.9893 -0.3628 -0.0173 179.6306 -179.9821 -0.9083 0.0245 179.0983 -0.0005 179.9162 -179.6593 0.2574 -0.0139 179.7995 -179.1103 0.7031 0.0109 -179.9787 -179.9059 0.1045 -0.0036 179.9859 -179.8171 0.1725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37484 LenC2= 7012 LenP2D= 23328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.61D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00529 0.00744 0.01210 0.01685 0.01732 0.01747 0.02123 0.02156 0.02157 0.02162 0.02175 0.02189 0.02232 0.02324 0.02390 0.02503 0.03374 0.04162 0.04342 0.04454 0.04500 0.04722 0.05258 0.05397 0.05432 0.05881 0.06608 0.06712 0.07470 0.07867 0.08959 0.09519 0.11310 0.11764 0.12605 0.13466 0.14913 0.15745 0.15786 0.15962 0.15992 0.16003 0.16012 0.17276 0.17930 0.21402 0.22004 0.22220 0.23625 0.24153 0.24355 0.25234 0.25450 0.25955 0.26841 0.28003 0.28522 0.31507 0.33936 0.33973 0.34069 0.34188 0.34270 0.34802 0.34845 0.35240 0.35261 0.35276 0.35292 0.35327 0.36228 0.36240 0.42455 0.42659 0.45899 0.46614 0.47003 0.47989 0.50331 0.51902 RFO step: Lambda=-7.10628081D-08. 1 2 0.00045384 0.00000016 0.00000008 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 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.17419 3.70625 3.61227 2.96755 2.96173 2.90733 2.07763 2.95415 2.98419 2.89817 2.07818 2.94825 2.08308 2.08402 2.08931 2.08566 2.08444 2.57980 2.06564 2.06574 2.65404 2.66049 2.67237 2.07605 2.67579 2.07184 2.67528 2.07042 2.67481 2.07049 2.07075 1.78940 1.80370 1.68283 1.72100 1.87048 1.99629 1.74709 2.04613 2.04086 1.75095 1.75015 2.04889 1.85659 1.99228 2.02826 1.98468 1.92309 1.79064 1.82115 1.97446 1.97463 1.63655 1.95673 1.98165 1.97468 1.97935 1.92151 1.78468 1.94217 1.96948 1.92496 1.97112 1.87217 1.87370 2.18167 2.22353 1.87617 2.18033 2.22161 2.01754 2.12256 2.14186 2.06704 2.06497 2.15108 2.06512 2.11651 2.10149 2.09660 2.09159 2.09497 2.09583 2.09009 2.09723 2.09968 2.09262 2.09083 -3.06524 -1.02792 1.07938 1.38111 -2.86476 -0.75746 -0.06815 3.02160 1.75633 -1.43710 2.76793 0.67200 -1.48148 0.96257 -1.13336 2.99635 -1.32973 2.85753 0.70406 -1.02867 -3.06833 1.02346 0.87869 -1.16097 2.93082 3.10444 1.06478 -1.12661 1.20428 -1.84404 -0.58232 2.65255 -2.81157 0.42330 1.01962 3.04423 -1.03442 -0.88139 1.14322 -2.93543 -3.09507 -1.07046 1.13407 -0.61559 1.43934 -2.73821 1.20016 -3.02809 -0.92246 -2.82261 -0.76768 1.33795 0.58755 -2.65554 -1.22878 1.81132 2.81495 -0.42814 -2.17391 2.04210 -0.05242 -0.03709 -2.10426 2.08440 2.11628 0.04911 -2.04542 -0.00193 -3.03891 3.04348 0.00650 3.11273 -0.01380 0.02361 -3.10293 -3.10886 0.01978 -0.02284 3.10580 -0.00907 3.14067 3.11667 -0.01678 0.00755 3.14140 -3.12121 0.01264 -0.00530 -3.13537 3.12814 -0.00194 0.00605 3.13614 -3.12777 0.00232 -0.00011 0.00011 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00025 0.00004 0.00004 -0.00005 -0.00010 -0.00001 -0.00006 0.00005 -0.00001 -0.00001 -0.00011 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00006 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 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0.00002 -0.00011 0.00011 0.00003 -0.00009 0.00015 0.00007 -0.00006 0.00004 -0.00001 0.00008 0.00003 0.00002 -0.00004 -0.00010 -0.00016 -0.00001 0.00000 0.00012 0.00012 0.00003 -0.00003 0.00009 0.00003 -0.00006 -0.00009 -0.00006 -0.00010 0.00003 0.00002 0.00009 0.00008 -0.00001 0.00000 0.00002 0.00003 -0.00018 0.00052 0.00004 0.00005 -0.00007 0.00004 -0.00001 0.00002 0.00009 -0.00007 0.00000 -0.00012 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00005 -0.00001 -0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00006 -0.00005 0.00004 -0.00022 0.00019 -0.00010 -0.00003 0.00001 0.00012 -0.00002 0.00008 0.00004 -0.00015 0.00006 -0.00003 0.00005 -0.00003 -0.00030 -0.00002 0.00010 0.00021 0.00005 -0.00003 -0.00002 -0.00004 0.00005 -0.00001 0.00005 -0.00012 -0.00011 0.00004 0.00012 0.00002 0.00012 -0.00004 -0.00006 -0.00009 -0.00003 0.00011 -0.00001 -0.00003 0.00004 -0.00002 0.00006 -0.00003 -0.00003 -0.00002 0.00005 -0.00002 0.00001 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0.00053 0.00042 0.00047 0.00056 0.00046 0.00039 0.00049 0.00038 -0.00003 -0.00008 -0.00003 -0.00008 0.00001 -0.00004 -0.00059 -0.00058 -0.00084 -0.00055 -0.00054 -0.00079 -0.00028 -0.00027 -0.00052 -0.00003 0.00003 0.00017 0.00024 0.00004 -0.00010 -0.00006 -0.00019 -0.00003 0.00007 0.00007 0.00016 0.00000 -0.00006 0.00014 0.00008 -0.00002 -0.00004 -0.00011 -0.00013 0.00006 0.00004 0.00012 0.00010 -0.00004 -0.00003 -0.00003 -0.00001 3.17400 3.70702 3.61235 2.96764 2.96162 2.90727 2.07760 2.95411 2.98432 2.89810 2.07817 2.94803 2.08308 2.08400 2.08929 2.08560 2.08444 2.57978 2.06561 2.06571 2.65395 2.66051 2.67242 2.07603 2.67572 2.07181 2.67520 2.07041 2.67483 2.07047 2.07074 1.78930 1.80363 1.68292 1.72080 1.87062 1.99616 1.74709 2.04614 2.04102 1.75097 1.75021 2.04889 1.85645 1.99234 2.02825 1.98473 1.92301 1.79028 1.82120 1.97451 1.97494 1.63658 1.95669 1.98165 1.97462 1.97940 1.92153 1.78467 1.94212 1.96923 1.92506 1.97125 1.87225 1.87379 2.18162 2.22351 1.87610 2.18025 2.22176 2.01748 2.12254 2.14195 2.06698 2.06503 2.15107 2.06507 2.11646 2.10159 2.09659 2.09161 2.09495 2.09582 2.09014 2.09720 2.09972 2.09259 2.09082 -3.06588 -1.02853 1.07889 1.38053 -2.86530 -0.75788 -0.06770 3.02215 1.75669 -1.43664 2.76836 0.67247 -1.48144 0.96304 -1.13284 2.99643 -1.32948 2.85782 0.70390 -1.02887 -3.06847 1.02334 0.87858 -1.16102 2.93079 3.10454 1.06494 -1.12644 1.20417 -1.84435 -0.58224 2.65242 -2.81160 0.42307 1.01954 3.04410 -1.03454 -0.88135 1.14321 -2.93543 -3.09507 -1.07051 1.13404 -0.61515 1.43987 -2.73779 1.20063 -3.02753 -0.92200 -2.82223 -0.76720 1.33833 0.58753 -2.65561 -1.22881 1.81124 2.81496 -0.42818 -2.17450 2.04153 -0.05326 -0.03764 -2.10480 2.08361 2.11600 0.04884 -2.04594 -0.00196 -3.03887 3.04365 0.00674 3.11277 -0.01390 0.02355 -3.10312 -3.10889 0.01984 -0.02277 3.10597 -0.00907 3.14060 3.11681 -0.01670 0.00753 3.14136 -3.12132 0.01251 -0.00524 -3.13533 3.12825 -0.00184 0.00601 3.13611 -3.12779 0.00231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000013 0.001928 0.000454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.025029e-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 1 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 2 5 10 5 6 8 16 6 7 9 17 7 18 19 20 21 22 9 23 24 11 12 13 25 14 26 15 27 15 28 29 1.6797 1.9613 1.9115 1.5704 1.5673 1.5385 1.0994 1.5633 1.5792 1.5336 1.0997 1.5601 1.1023 1.1028 1.1056 1.1037 1.103 1.3652 1.0931 1.0931 1.4045 1.4079 1.4142 1.0986 1.416 1.0964 1.4157 1.0956 1.4154 1.0957 1.0958 -DE/DX = -0.0001|-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 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 2 2 5 5 5 5 6 6 8 6 6 6 7 7 9 1 1 1 3 3 7 3 3 3 4 4 19 4 4 4 5 5 21 3 3 9 4 4 8 1 1 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 10 10 6 8 16 8 16 16 7 9 17 9 17 17 3 7 18 7 18 18 4 19 20 19 20 20 5 21 22 21 22 22 9 23 23 8 24 24 11 12 12 13 25 25 14 26 26 15 27 27 15 28 28 14 29 29 102.5248 103.3442 96.4192 98.6058 107.1708 114.3791 100.1007 117.2347 116.9327 100.3221 100.2761 117.3928 106.3747 114.1494 116.2106 113.7138 110.1849 102.5962 104.3443 113.1285 113.1379 93.7672 112.1125 113.5401 113.1411 113.4083 110.0947 102.2546 111.2779 112.8428 110.292 112.9371 107.2672 107.3551 125.0003 127.3991 107.4969 124.9238 127.2889 115.5965 121.6137 122.7195 118.4324 118.3139 123.2477 118.3224 121.2671 120.4063 120.1266 119.839 120.0327 120.0825 119.7535 120.1625 120.3027 119.8982 119.7958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2 2 2 10 10 10 2 2 5 5 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 6 6 16 16 7 7 7 9 9 9 17 17 17 6 6 6 9 9 9 17 17 17 6 6 7 7 17 17 1 1 1 3 3 3 18 18 18 3 3 23 23 1 1 12 12 1 1 11 11 10 10 25 25 10 10 26 26 11 11 27 27 12 12 28 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 7 18 3 7 18 11 12 11 12 1 7 18 1 7 18 1 7 18 4 19 20 4 19 20 4 19 20 9 23 9 23 9 23 3 19 20 3 19 20 3 19 20 5 21 22 5 21 22 5 21 22 8 24 8 24 8 24 4 21 22 4 21 22 4 21 22 4 24 4 24 13 25 13 25 14 26 14 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 -175.6255 -58.8956 61.8437 79.1315 -164.1385 -43.3993 -3.9048 173.1252 100.6303 -82.3397 158.5904 38.5027 -84.8823 55.1512 -64.9365 171.6785 -76.1878 163.7244 40.3394 -58.9386 -175.8023 58.6401 50.345 -66.5188 167.9237 177.8713 61.0076 -64.55 68.9999 -105.6558 -33.3643 151.9799 -161.091 24.2532 58.4201 174.4214 -59.268 -50.4999 65.5014 -168.1879 -177.3344 -61.3331 64.9776 -35.2705 82.4684 -156.8878 68.7641 -173.497 -52.8532 -161.7239 -43.985 76.6588 33.6644 -152.1511 -70.4036 103.7808 161.285 -24.5306 -124.556 117.004 -3.0035 -2.1251 -120.5651 119.4274 121.2538 2.8138 -117.1937 -0.1105 -174.1165 174.3784 0.3724 178.3463 -0.7909 1.3526 -177.7846 -178.1248 1.1333 -1.3088 177.9493 -0.5196 179.947 178.5721 -0.9613 0.4324 179.9887 -178.8323 0.724 -0.3034 -179.6435 179.229 -0.111 0.3468 179.6875 -179.2078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.2034999999999 AuxInfo=1/0/N:15,13,14,11,12,9,8,6,7,4,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,14.1,15.3/rA:29S3O1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s1s3;s3s4;s4s5;s3;s4s8;s1;s10;s10;s11;s12;s13s14;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.500655 0.000000 2.820771 4.048075 0.000000 3.870240 4.720421 2.236265 0.000000 1.809008 2.672782 1.546720 2.419013 0.000000 4.037430 5.019789 1.534653 1.533205 2.357536 0.000000 2.825039 3.332784 2.424378 1.546845 1.554127 2.385843 0.000000 3.220020 4.597435 1.513969 2.294885 2.510509 2.305973 2.864234 0.000000 3.813149 4.960755 2.302023 1.509116 2.891375 2.310148 2.469364 1.340718 0.000000 1.805055 2.650283 3.147038 4.956090 2.711445 4.565308 4.174895 3.838248 4.846624 0.000000 2.768137 2.956826 4.099045 5.855553 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74108 1.22727 0.97880 1.00402 1.12738 0.75568 1.79593 1.79522 1.80512 0.20985 0.20941 0.20877 0.68828 0.67854 0.80236 0.38295 0.14674 0.64622 1.13258 0.85914 0.95415 1.04839 1.20403 0.91263 1.26382 0.48865 0.29398 0.52588 1.17429 0.81407 0.72562 0.58735 0.91445 0.85774 0.86937 0.14844 0.06551 0.01687 1.17430 0.81412 0.72946 0.57206 0.92280 0.85489 0.86168 0.21443 0.02228 0.03784 1.17434 0.81389 0.71586 0.72775 0.87928 0.87473 0.88201 0.12585 0.09566 0.27258 1.17433 0.81405 0.72960 0.64153 0.83855 0.91716 0.90342 0.09738 0.28384 0.15309 1.17429 0.81417 0.72518 0.62201 0.82535 0.89511 0.94521 0.05553 0.12290 0.28483 1.17441 0.81406 0.75330 0.49825 0.90630 0.81433 0.88599 0.04416 0.21738 0.12560 1.17443 0.81405 0.75560 0.50872 0.92362 0.78363 0.89215 0.08967 0.16733 0.12719 1.17433 0.81383 0.74476 0.55773 0.86999 0.90555 0.85649 0.05408 0.04990 0.12319 1.17434 0.81404 0.75441 0.51198 0.87603 0.93906 0.81961 -0.00333 0.21558 0.14522 1.17434 0.81401 0.75420 0.50817 0.89630 0.89611 0.84563 0.09148 0.04572 0.23070 1.17439 0.81411 0.75725 0.51044 0.88881 0.89807 0.83597 0.11392 0.01728 0.20469 1.17438 0.81412 0.75664 0.50638 0.87891 0.91661 0.83062 0.02715 0.18078 0.14515 1.17439 0.81413 0.75791 0.51912 0.89824 0.90032 0.82366 0.15534 0.05230 0.13741 0.52138 0.19028 0.52276 0.22295 0.51343 0.14106 0.51599 0.21892 0.52075 0.25385 0.51759 0.23181 0.51588 0.22724 0.52063 0.23225 0.52001 0.22770 0.51214 0.19740 0.52011 0.22765 0.51948 0.24019 0.51986 0.24090 0.51976 0.24201 0.5679 4.3396 -1.5452 4.6413 -83.2622 -107.3691 -93.1713 -5.2131 2.8576 6.7505 11.3387 -12.7682 1.4296 -5.2131 2.8576 6.7505 -21.1303 75.8623 -11.0675 -10.8320 10.7730 -21.1275 0.9560 9.4181 -11.0835 -6.3744 -3029.0890 -1115.1127 -469.5586 -52.3295 101.9293 -34.4482 52.9728 6.7000 24.8089 -673.0394 -598.0589 -231.6709 22.2541 -1.0945 12.4719 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 0 204.2034999999999 AuxInfo=1/0/N:15,13,14,11,12,9,8,6,7,4,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,14.1,15.3/rA:29S3O1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s1s3;s3s4;s4s5;s3;s4s8;s1;s10;s10;s11;s12;s13s14;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.679711 0.000000 2.964770 4.266336 0.000000 3.950710 4.690408 2.285200 0.000000 1.961264 2.845492 1.570361 2.444116 0.000000 4.187361 5.161410 1.567282 1.563270 2.378860 0.000000 2.896937 3.248672 2.472663 1.579163 1.560149 2.412933 0.000000 3.206766 4.629312 1.538491 2.339814 2.501897 2.380985 2.894172 0.000000 3.790279 4.869112 2.341723 1.533647 2.890077 2.377241 2.492262 1.365174 0.000000 1.911532 2.820905 3.538662 5.239081 2.887700 4.923764 4.297198 4.210203 5.162065 0.000000 2.818895 2.930794 4.644666 6.154755 3.715898 5.851132 4.988649 5.480565 6.307105 1.404457 0.000000 2.908169 4.150186 3.628643 5.695377 3.583712 5.119581 5.094643 4.210368 5.407790 1.407872 2.468231 0.000000 4.151541 4.328575 5.598877 7.323191 4.889192 6.804909 6.252371 6.527242 7.477484 2.421491 1.414158 2.839521 0.000000 4.213811 5.228746 4.796030 6.945459 4.791772 6.192331 6.338630 5.511610 6.742099 2.424588 2.839676 1.415968 2.455571 0.000000 4.702867 5.298765 5.659904 7.665643 5.333440 6.951311 6.833013 6.538652 7.662775 2.793448 2.452286 2.453094 1.415695 1.415446 0.000000 3.358753 4.752133 1.099432 3.340510 2.258338 2.289596 3.464806 2.260085 3.323678 3.317121 4.428736 3.052147 5.145261 4.030144 4.976735 0.000000 4.927618 5.463165 3.341917 1.099727 3.436208 2.288044 2.263656 3.317544 2.247513 6.282767 7.123346 6.786306 8.306662 8.022903 8.703865 4.356145 0.000000 2.450429 2.960609 2.245222 3.233248 1.102318 2.856010 2.236231 3.489497 3.924464 2.762255 3.240571 3.560860 4.291771 4.538881 4.840545 2.553535 4.108703 0.000000 5.085528 6.189138 2.230205 2.239433 3.396431 1.102813 3.431443 2.679057 2.681517 5.728016 6.740234 5.701827 7.605984 6.709791 7.590028 2.685004 2.700921 3.881259 0.000000 4.566161 5.300719 2.250088 2.244883 2.614377 1.105616 2.656206 3.393592 3.388906 5.100603 5.805525 5.403160 6.677412 6.334307 6.910102 2.727918 2.727131 2.664075 1.810086 0.000000 3.612925 3.564931 3.228950 2.230884 2.201482 2.848695 1.103685 3.913053 3.471012 4.809825 5.242512 5.716549 6.452382 6.842926 7.158640 4.102169 2.546074 2.376694 3.880726 2.661337 0.000000 2.792376 2.871635 3.244264 2.250081 2.234302 3.392207 1.103040 3.256161 2.710036 4.509588 5.171313 5.424679 6.531824 6.734911 7.205931 4.243959 2.758224 2.978643 4.330931 3.748140 1.776947 0.000000 3.427241 4.992914 2.343285 3.409195 3.269546 3.402513 3.848822 1.093088 2.207085 4.251960 5.620745 4.009484 6.585315 5.286380 6.444569 2.693708 4.347438 4.215786 3.555937 4.397278 4.901392 4.045365 0.000000 4.445332 5.419544 3.411074 2.338070 3.847221 3.398939 3.245002 2.206097 1.093141 5.969475 7.124565 6.225641 8.340370 7.592729 8.542492 4.355237 2.676705 4.910691 3.562726 4.391524 4.192050 3.148905 2.691344 0.000000 2.853597 2.322212 4.999951 6.140791 3.782614 6.051097 4.786541 5.804292 6.425208 2.154773 1.098598 3.441690 2.215921 3.936897 3.468345 4.998066 7.018427 3.282807 7.036152 5.942645 4.902313 4.836939 6.060872 7.187193 0.000000 3.058055 4.572161 3.247007 5.353234 3.597159 4.785171 5.025251 3.531923 4.827427 2.187790 3.460302 1.096371 3.935722 2.185966 3.448816 2.664580 6.451007 3.854171 5.215268 5.265918 5.798189 5.351703 3.140198 5.585247 4.337377 0.000000 4.995592 4.864105 6.537292 8.136928 5.704782 7.646395 6.967992 7.520917 8.401244 3.417954 2.177627 3.935104 1.095620 3.447339 2.181094 6.120497 9.070692 5.001266 8.487683 7.412708 7.035461 7.221696 7.631222 9.263984 2.561860 5.031248 0.000000 5.085731 6.236311 5.285002 7.525582 5.555043 6.658810 7.103323 5.905485 7.212732 3.420971 3.935292 2.178362 3.448294 1.095655 2.182292 4.395140 8.604580 5.373035 7.020350 6.857241 7.660318 7.543487 5.557582 8.042390 5.032368 2.514647 4.352153 0.000000 5.798370 6.342681 6.630099 8.678534 6.371850 7.876491 7.875925 7.539168 8.692928 3.889243 3.443864 3.444277 2.179793 2.178465 1.095796 5.868325 9.708941 5.822180 8.462366 7.781411 8.157448 8.281471 7.416032 9.585843 4.380369 4.352614 2.510258 2.510478 0.000000 1.1179295 0.3430103 0.3018530 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37484 LenC2= 6932 LenP2D= 22832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.08D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -975.632689313924 -975.364272254350 0.268417059574 -975.792216431794 -0.427944177444 -975.907989075286 -0.115772643492 -976.043648809855 -0.135659734569 -976.046754248262 -0.003105438406 -976.049572078509 -0.002817830247 -976.049868054754 -0.000295976245 -976.049876919255 -0.000008864502 -976.050021787498 -0.000144868243 -976.050019665582 0.000002121916 -976.050022432836 -0.000002767254 -976.050022372899 0.000000059937 -976.050022465402 -0.000000092503 -976.050022467893 -0.000000002491 -976.050022467938 -0.000000000045 -976.050022467942 -0.000000000005 -976.050022467966 -0.000000000024 -976.050022468 18 9.735022499072e+02 -4.508381540944e+03 1.449818356803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.23448205e-01 1.70731643e+00 -6.07930249e-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 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028819913 0.108399994 0.072882991 -0.024008801 -0.145608138 -0.031473781 -0.007957611 0.020105987 -0.006922885 0.019493988 0.004143650 -0.001992647 0.018884640 0.011125827 -0.030406249 0.003136007 0.000510918 -0.018399183 -0.000019153 -0.008908545 -0.000253301 -0.016355066 0.004731432 0.010724836 0.016143486 -0.002488602 0.008210185 -0.011613016 0.013089838 -0.008491687 -0.001763033 -0.013302057 -0.008429745 0.002929054 0.008079223 0.009540422 -0.006917703 -0.002790883 -0.005716012 -0.002741343 0.010608187 0.004146957 -0.010673666 0.006501273 -0.003923188 -0.009251504 -0.001842314 -0.000152493 0.006220019 -0.005221961 -0.001043548 -0.006589120 -0.001833758 -0.002678935 0.000234098 0.002694408 0.001239869 -0.001221438 -0.002922299 -0.006918773 0.000909509 -0.004863136 -0.001868042 0.000497445 -0.002961421 0.004058398 -0.006452065 0.004366973 0.007057168 0.007671213 -0.001091889 0.007154804 0.005198913 -0.007795128 0.001907196 0.005749775 0.001171475 0.004784142 -0.003903658 -0.003016476 -0.004135967 -0.000892085 0.005838853 0.002690936 -0.005528796 0.003278569 -0.001591468 0.145608138 0.023036746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -976.091330221922 -976.091375022550 -0.000044800629 -976.091364851425 0.000010171126 -976.091375465930 -0.000010614505 -976.091375985625 -0.000000519695 -976.091376006568 -0.000000020943 -976.091376008563 -0.000000001995 -976.091376008626 -0.000000000063 -976.091376008621 0.000000000005 -976.091376008628 -0.000000000007 -976.091376009 10 9.719816662512e+02 -4.434059442148e+03 1.413798904990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.176757 -18.715975 -9.939429 -9.938318 -9.926539 -9.925825 -9.921918 -9.919089 -9.918791 -9.917505 -9.914267 -9.908233 -9.907481 -9.907250 -9.906419 -7.773567 -5.794049 -5.792288 -5.786367 -0.867363 -0.816778 -0.789640 -0.707666 -0.688371 -0.686668 -0.664271 -0.646013 -0.611791 -0.559564 -0.540939 -0.525007 -0.514676 -0.478337 -0.473387 -0.466489 -0.434632 -0.420446 -0.415004 -0.403281 -0.386834 -0.376923 -0.365643 -0.355105 -0.347232 -0.327985 -0.325259 -0.321543 -0.320028 -0.315224 -0.308499 -0.304131 -0.297712 -0.279881 -0.239903 -0.237714 -0.220756 -0.192984 -0.172595 -0.057930 -0.050907 -0.038067 -0.013511 -0.010196 0.004304 0.083185 0.089316 0.090981 0.099239 0.106811 0.115259 0.119540 0.123285 0.128493 0.129819 0.133076 0.139034 0.156003 0.164204 0.167724 0.174075 0.189804 0.194557 0.197744 0.210406 0.217034 0.220372 0.235882 0.248415 0.261753 0.267293 0.275661 0.278312 0.284802 0.297240 0.305768 0.311607 0.318151 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74118 1.22711 0.98101 1.00324 1.12399 0.84366 1.79468 1.79302 1.80255 0.21076 0.20995 0.21000 0.65843 0.64599 0.75371 0.43570 0.26455 0.67168 1.13285 0.85900 0.97397 1.02284 1.21280 0.79584 1.24559 0.52654 0.31082 0.54017 1.17437 0.81410 0.72566 0.60906 0.88954 0.86097 0.85489 0.13037 0.11966 0.02400 1.17438 0.81414 0.72757 0.59774 0.90501 0.84620 0.85154 0.19944 0.04557 0.04547 1.17454 0.81390 0.72149 0.73476 0.86391 0.85346 0.82217 0.13468 0.08033 0.25976 1.17439 0.81411 0.72941 0.64867 0.83559 0.89720 0.89772 0.13100 0.22006 0.16236 1.17433 0.81419 0.72457 0.63784 0.81485 0.89207 0.93944 0.05098 0.12996 0.27713 1.17447 0.81412 0.75253 0.51741 0.87245 0.81363 0.88939 0.06929 0.20969 0.11404 1.17449 0.81410 0.75620 0.52138 0.89165 0.78658 0.89016 0.11259 0.16785 0.10095 1.17448 0.81390 0.74526 0.58020 0.83130 0.90707 0.81739 0.06117 -0.00279 0.19142 1.17439 0.81407 0.75462 0.54589 0.87537 0.95943 0.77660 -0.03313 0.22575 0.16280 1.17439 0.81410 0.75314 0.53052 0.89828 0.90284 0.81252 0.07914 0.06788 0.23063 1.17443 0.81415 0.75719 0.52473 0.89329 0.90956 0.79495 0.09916 0.02478 0.22337 1.17443 0.81416 0.75717 0.51891 0.87938 0.92602 0.79471 0.01485 0.15770 0.18017 1.17443 0.81418 0.75748 0.52980 0.90619 0.90203 0.79069 0.14867 0.01023 0.19263 0.51773 0.22331 0.51803 0.23651 0.51136 0.15355 0.51333 0.23153 0.51508 0.26246 0.51344 0.24047 0.51081 0.22665 0.51333 0.24157 0.51312 0.24284 0.50093 0.18821 0.51453 0.24445 0.51481 0.24954 0.51515 0.25187 0.51521 0.25300 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 S O C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.628802 -0.620420 -0.202619 -0.207055 -0.458995 -0.510502 -0.455367 -0.227027 -0.215943 -0.119389 -0.255800 -0.263422 -0.215614 -0.217486 -0.226336 0.258957 0.245452 0.335088 0.255138 0.222466 0.246086 0.262547 0.245099 0.244048 0.310858 0.241017 0.235644 0.232982 0.231790 0.00000 1.66400391e-01 1.67638561e+00 -5.59476655e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4229 4.2609 -1.4220 4.5118 -82.2297 -105.3827 -94.6952 -4.4705 2.3207 5.4595 11.8728 -11.2802 -0.5927 -4.4705 2.3207 5.4595 -32.0338 59.0272 -11.6741 -17.3851 -1.6328 -23.8887 7.6274 5.7794 -11.9769 -6.7179 -3457.2692 -1041.5023 -456.7109 -93.6402 98.5105 -52.4501 51.3457 -9.4851 25.9515 -745.6309 -694.2306 -234.7761 14.5594 -7.2932 1.1694 0 -976.091376 3.847E-9 3.362E-5 8.8271527,-8.3865287,-0.440624,-3.3237055,1.7253509,4.0589831 C01 [X(C13H14O1S1)] 0.1664004 1.6763856 -0.5594767 @ -0.000077371 -0.000150252 0.000054659 0.000019236 0.000110328 0.000012277 0.000005397 0.000029427 0.000027447 0.000022584 0.000031790 0.000002613 0.000130646 0.000023526 -0.000127106 -0.000022129 -0.000020604 0.000006038 -0.000079014 -0.000006148 0.000007587 0.000007020 -0.000015410 -0.000025594 -0.000000156 0.000004887 0.000014622 -0.000036059 -0.000003502 -0.000009603 0.000036816 -0.000004727 0.000021956 -0.000011494 0.000013966 0.000004360 -0.000017369 0.000016679 -0.000001017 0.000022802 -0.000008564 0.000012510 0.000004222 -0.000029058 -0.000002443 -0.000002670 -0.000009080 -0.000006447 0.000000268 0.000011647 -0.000001602 -0.000023942 -0.000002718 0.000016881 -0.000004926 0.000002238 0.000000703 -0.000002206 0.000010811 0.000002460 0.000008794 0.000015537 0.000007790 0.000018028 0.000010967 -0.000002347 0.000007023 0.000001175 -0.000007845 0.000000362 -0.000003257 -0.000013813 -0.000001927 -0.000000745 -0.000003848 -0.000000374 -0.000010056 -0.000003942 0.000001414 -0.000001587 0.000003554 -0.000005559 -0.000009056 0.000002513 0.000000585 -0.000008214 0.000007639 204.2034999999999 AuxInfo=1/0/N:15,13,14,11,12,9,8,6,7,4,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,14.1,15.3/rA:29S3O1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s1s3;s3s4;s4s5;s3;s4s8;s1;s10;s10;s11;s12;s13s14;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000149372 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H14OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.2034999999999 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,8,6,7,4,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,14.1,15.3/rA:29S3O1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s1s3;s3s4;s4s5;s3;s4s8;s1;s10;s10;s11;s12;s13s14;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30519.inp" -scrdir="/scratch/" chk=000149372-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 000149372 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000086 0.075612 0.031800 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.794869e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1072.1874534129 186 428 186 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.2034999999999 AuxInfo=1/0/N:15,13,14,11,12,9,8,6,7,4,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,14.1,15.3/rA:29S3O1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s1s3;s3s4;s4s5;s3;s4s8;s1;s10;s10;s11;s12;s13s14;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.679711 0.000000 2.964770 4.266336 0.000000 3.950710 4.690408 2.285201 0.000000 1.961264 2.845493 1.570361 2.444116 0.000000 4.187361 5.161411 1.567283 1.563270 2.378860 0.000000 2.896936 3.248671 2.472663 1.579163 1.560149 2.412933 0.000000 3.206766 4.629313 1.538491 2.339815 2.501898 2.380986 2.894172 0.000000 3.790279 4.869112 2.341723 1.533648 2.890078 2.377242 2.492262 1.365175 0.000000 1.911532 2.820905 3.538662 5.239081 2.887700 4.923765 4.297198 4.210204 5.162066 0.000000 2.818895 2.930795 4.644666 6.154756 3.715898 5.851132 4.988649 5.480565 6.307105 1.404456 0.000000 2.908169 4.150186 3.628643 5.695377 3.583712 5.119582 5.094643 4.210368 5.407790 1.407872 2.468231 0.000000 4.151541 4.328575 5.598877 7.323191 4.889191 6.804909 6.252370 6.527242 7.477484 2.421490 1.414157 2.839521 0.000000 4.213811 5.228747 4.796030 6.945459 4.791771 6.192331 6.338630 5.511610 6.742099 2.424589 2.839675 1.415968 2.455571 0.000000 4.702867 5.298766 5.659905 7.665644 5.333440 6.951312 6.833013 6.538653 7.662775 2.793448 2.452286 2.453095 1.415695 1.415445 0.000000 3.358752 4.752133 1.099432 3.340511 2.258338 2.289597 3.464806 2.260084 3.323678 3.317121 4.428735 3.052147 5.145261 4.030144 4.976736 0.000000 4.927618 5.463165 3.341917 1.099726 3.436209 2.288044 2.263657 3.317545 2.247513 6.282768 7.123347 6.786307 8.306661 8.022904 8.703865 4.356145 0.000000 2.450429 2.960610 2.245222 3.233248 1.102317 2.856011 2.236231 3.489497 3.924464 2.762255 3.240571 3.560860 4.291771 4.538881 4.840545 2.553535 4.108703 0.000000 5.085528 6.189138 2.230206 2.239433 3.396431 1.102813 3.431443 2.679057 2.681518 5.728017 6.740234 5.701827 7.605983 6.709791 7.590028 2.685004 2.700920 3.881258 0.000000 4.566160 5.300719 2.250088 2.244883 2.614376 1.105616 2.656206 3.393592 3.388906 5.100603 5.805525 5.403160 6.677411 6.334307 6.910102 2.727918 2.727131 2.664074 1.810086 0.000000 3.612926 3.564931 3.228950 2.230883 2.201482 2.848695 1.103685 3.913053 3.471012 4.809825 5.242513 5.716549 6.452381 6.842927 7.158640 4.102168 2.546074 2.376694 3.880725 2.661337 0.000000 2.792376 2.871635 3.244264 2.250080 2.234303 3.392207 1.103039 3.256161 2.710035 4.509588 5.171314 5.424679 6.531824 6.734911 7.205932 4.243958 2.758224 2.978643 4.330931 3.748140 1.776948 0.000000 3.427241 4.992914 2.343284 3.409196 3.269546 3.402513 3.848822 1.093088 2.207085 4.251960 5.620745 4.009483 6.585314 5.286380 6.444569 2.693707 4.347438 4.215786 3.555937 4.397278 4.901392 4.045364 0.000000 4.445332 5.419544 3.411074 2.338070 3.847221 3.398938 3.245002 2.206097 1.093141 5.969475 7.124565 6.225641 8.340369 7.592729 8.542492 4.355237 2.676705 4.910690 3.562726 4.391523 4.192049 3.148903 2.691344 0.000000 2.853598 2.322213 4.999951 6.140792 3.782614 6.051097 4.786541 5.804293 6.425208 2.154773 1.098598 3.441690 2.215920 3.936897 3.468345 4.998066 7.018427 3.282807 7.036152 5.942645 4.902313 4.836940 6.060872 7.187193 0.000000 3.058055 4.572162 3.247007 5.353235 3.597159 4.785172 5.025252 3.531923 4.827428 2.187791 3.460302 1.096371 3.935722 2.185966 3.448816 2.664580 6.451008 3.854171 5.215268 5.265918 5.798189 5.351703 3.140198 5.585247 4.337377 0.000000 4.995591 4.864106 6.537292 8.136928 5.704781 7.646395 6.967991 7.520916 8.401244 3.417953 2.177627 3.935103 1.095620 3.447338 2.181094 6.120496 9.070692 5.001266 8.487683 7.412707 7.035461 7.221696 7.631221 9.263984 2.561860 5.031248 0.000000 5.085730 6.236311 5.285001 7.525582 5.555043 6.658810 7.103322 5.905484 7.212732 3.420971 3.935291 2.178361 3.448294 1.095654 2.182292 4.395140 8.604579 5.373034 7.020350 6.857241 7.660318 7.543486 5.557581 8.042389 5.032367 2.514647 4.352153 0.000000 5.798369 6.342681 6.630099 8.678534 6.371850 7.876492 7.875925 7.539168 8.692928 3.889243 3.443864 3.444277 2.179793 2.178465 1.095796 5.868325 9.708941 5.822180 8.462365 7.781410 8.157448 8.281471 7.416032 9.585843 4.380369 4.352614 2.510258 2.510479 0.000000 C13H14OS 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 0 204.2034999999999 AuxInfo=1/0/N:15,13,14,11,12,9,8,6,7,4,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,14.1,15.3/rA:29S3O1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;s1s3;s3s4;s4s5;s3;s4s8;s1;s10;s10;s11;s12;s13s14;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1179295 0.3430103 0.3018530 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= 7503 NPrTT= 37484 LenC2= 6932 LenP2D= 22832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.08D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -975.653351518509 -974.726957521477 0.926393997033 -975.584876019381 -0.857918497904 -975.914126890292 -0.329250870911 -976.059127725471 -0.145000835178 -976.084783714239 -0.025655988768 -976.090547142647 -0.005763428408 -976.091283726153 -0.000736583506 -976.091353967644 -0.000070241491 -976.091363325099 -0.000009357455 -976.091334475860 0.000028849239 -976.091334352765 0.000000123095 -976.091334725913 -0.000000373147 -976.091334825996 -0.000000100083 -976.091334862056 -0.000000036060 -976.091334865599 -0.000000003543 -976.091334865730 -0.000000000131 -976.091334865743 -0.000000000013 -976.091334865757 -0.000000000014 -976.091334866 19 9.719818980147e+02 -4.434059526670e+03 1.413798840376e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510254. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.25D-15 1.11D-09 XBig12= 3.21D+02 8.10D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.25D-15 1.11D-09 XBig12= 1.85D+02 3.33D+00. 87 vectors produced by pass 2 Test12= 8.25D-15 1.11D-09 XBig12= 9.57D-01 1.82D-01. 87 vectors produced by pass 3 Test12= 8.25D-15 1.11D-09 XBig12= 4.63D-04 2.34D-03. 60 vectors produced by pass 4 Test12= 8.25D-15 1.11D-09 XBig12= 4.45D-08 1.93D-05. 5 vectors produced by pass 5 Test12= 8.25D-15 1.11D-09 XBig12= 4.84D-12 2.30D-07. 3 vectors produced by pass 6 Test12= 8.25D-15 1.11D-09 XBig12= 1.49D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 416 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.527 10.681 149.810 -10.345 10.046 109.200 334.000 28.473 340.689 -27.319 30.868 201.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1550.900S 2017-07-30T17:46:58.000+02:00 -88.17676 -18.71598 -9.93942 -9.93832 -9.92654 -9.92582 -9.92192 -9.91909 -9.91879 -9.91750 -9.91427 -9.90823 -9.90748 -9.90725 -9.90641 -7.77357 -5.79405 -5.79229 -5.78637 -0.86736 -0.81677 -0.78963 -0.70767 -0.68837 -0.68667 -0.66427 -0.64601 -0.61179 -0.55957 -0.54094 -0.52501 -0.51467 -0.47833 -0.47338 -0.46649 -0.43463 -0.42044 -0.41501 -0.40328 -0.38684 -0.37693 -0.36564 -0.35511 -0.34723 -0.32799 -0.32526 -0.32155 -0.32003 -0.31522 -0.30850 -0.30413 -0.29771 -0.27988 -0.23991 -0.23772 -0.22076 -0.19298 -0.17259 -0.05793 -0.05091 -0.03806 -0.01351 -0.01020 0.00431 0.08319 0.08932 0.09099 0.09924 0.10681 0.11526 0.11954 0.12328 0.12849 0.12982 0.13307 0.13903 0.15600 0.16421 0.16772 0.17408 0.18981 0.19456 0.19774 0.21041 0.21703 0.22037 0.23588 0.24841 0.26175 0.26729 0.27566 0.27830 0.28481 0.29724 0.30577 0.31161 0.31815 0.32084 0.32879 0.33875 0.34782 0.35133 0.35379 0.36533 0.37535 0.38389 0.39214 0.40184 0.40299 0.40961 0.41435 0.41986 0.42773 0.43101 0.43671 0.44751 0.46781 0.47160 0.48038 0.50571 0.51145 0.52071 0.53551 0.54902 0.57869 0.59686 0.59859 0.61276 0.62002 0.64515 0.64899 0.65299 0.66986 0.72184 0.72786 0.73104 0.77775 0.78319 0.83645 0.84830 0.89433 0.90768 0.92458 0.94565 0.95806 0.97405 0.98579 1.00414 1.02457 1.03341 1.06082 1.08354 1.10966 1.12350 1.15313 1.15917 1.18015 1.19609 1.21372 1.24030 1.26697 1.28581 1.32083 1.36255 1.46482 1.47865 1.53210 5.10594 5.17313 5.20641 7.52443 22.28339 22.40711 22.52426 22.53965 22.54528 22.58482 22.59495 22.63097 22.65509 22.65690 22.66214 22.69552 22.76716 41.46916 191.78619 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 S O C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.628650 -0.620403 -0.202708 -0.206957 -0.458615 -0.510523 -0.455482 -0.227038 -0.215979 -0.119343 -0.255840 -0.263429 -0.215600 -0.217447 -0.226354 0.258977 0.245438 0.335020 0.255134 0.222456 0.246090 0.262534 0.245082 0.244055 0.310856 0.241014 0.235642 0.232970 0.231800 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 S O C C C C C C C C C C C C C 0.628650 -0.620403 0.056269 0.038481 -0.123596 -0.032933 0.053142 0.018044 0.028076 -0.119343 0.055016 -0.022415 0.020043 0.015523 0.005446 0.00000 1.83573234e-01 -1.70902689e+00 4.43309255e-01 2.02526782e+02 1.06810565e+01 1.49809686e+02 -1.03445325e+01 1.00455110e+01 1.09199902e+02 -11.5973 -6.4285 0.0001 0.0022 0.0027 11.0386 22.3671 51.2294 68.2208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8732 51.0516 68.1601 103.0569 148.3445 170.7401 210.9766 239.4937 289.2299 335.4191 376.3633 405.9039 421.0010 455.4829 471.7899 495.6638 606.5467 631.1511 652.9354 664.3577 703.0605 727.6668 756.1859 763.4565 786.4576 804.0640 829.5469 859.8347 867.0607 905.3458 921.5944 933.9606 941.9865 942.2155 950.4407 967.5483 980.1055 986.4074 1000.5539 1007.0600 1010.1627 1043.3266 1056.4953 1072.3325 1084.8065 1097.7124 1125.5476 1141.6445 1168.7060 1169.2269 1174.2132 1203.5174 1231.4351 1256.0147 1259.6441 1269.7338 1293.3550 1297.1386 1325.7782 1382.3952 1429.5552 1452.5418 1461.5642 1474.4361 1582.3515 1582.5276 1598.0201 3010.4895 3023.1907 3063.7431 3084.0674 3090.2085 3091.6539 3100.6801 3111.1693 3124.7615 3134.7159 3148.1617 3157.5103 3164.3046 3190.3381 4.2009 4.2726 4.2797 4.4614 5.3259 5.7012 5.0374 6.0073 4.7172 6.1071 2.5736 2.9973 7.0151 2.6401 2.1654 3.5208 6.4764 3.0676 6.4484 4.3267 2.3755 1.6184 1.4734 5.1081 14.4881 3.7419 2.1530 1.2849 2.4226 2.6062 1.4572 1.3825 1.8067 2.9832 1.9302 1.9401 5.8341 1.3628 1.6633 1.3927 3.4836 2.0755 2.1377 1.5738 1.1472 1.0945 1.1383 1.3673 1.2166 1.3835 1.1190 1.2122 1.5507 1.3209 1.3480 1.6359 1.4895 1.3209 1.7455 9.2632 2.1631 2.0514 1.0880 1.0947 5.8474 5.7837 6.7170 1.0600 1.0611 1.0886 1.1016 1.0911 1.1049 1.0925 1.0894 1.0861 1.0901 1.0955 1.0875 1.1011 1.1096 0.0010 0.0066 0.0117 0.0279 0.0691 0.0979 0.1321 0.2030 0.2325 0.4048 0.2148 0.2910 0.7326 0.3227 0.2840 0.5096 1.4038 0.7200 1.6197 1.1252 0.6918 0.5049 0.4964 1.7542 5.2797 1.4254 0.8729 0.5597 1.0731 1.2586 0.7292 0.7105 0.9445 1.5604 1.0273 1.0701 3.3019 0.7813 0.9811 0.8322 2.0944 1.3311 1.4058 1.0662 0.7954 0.7770 0.8496 1.0500 0.9790 1.1144 0.9090 1.0345 1.3855 1.2278 1.2601 1.5540 1.4680 1.3095 1.8077 10.4298 2.6045 2.5501 1.3694 1.4022 8.6262 8.5341 10.1062 5.6602 5.7137 6.0203 6.1733 6.1386 6.2223 6.1886 6.2125 6.2480 6.3111 6.3972 6.3880 6.4959 6.6539 0.6573 0.5627 0.1754 1.7511 2.6514 10.1295 4.2622 3.1720 1.5883 6.9097 1.7415 1.3577 12.5210 4.8367 3.9793 12.7854 0.0505 7.0062 1.3414 0.1657 31.1295 72.8495 59.9482 7.8360 47.4293 0.9171 10.1410 0.5544 4.5321 0.9325 4.7327 3.8627 4.3041 1.2886 2.9891 0.7903 1.7498 0.7251 4.0217 1.6579 7.0650 10.2559 3.1816 8.8214 3.9939 6.4466 5.4312 2.0414 6.8984 2.4746 2.1942 10.8607 8.4913 0.1853 1.1005 13.4566 0.3835 3.7610 15.7468 1.8335 12.8989 21.8790 12.8890 7.6210 8.7075 3.3636 2.7799 40.7811 15.4098 2.6640 5.4798 56.3161 40.6868 14.3799 8.9354 2.4000 1.1718 28.4421 6.7036 35.7483 13.5490 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.10 0.02 -0.06 0.07 0.07 -0.10 0.06 0.11 0.00 -0.07 -0.07 0.02 0.12 0.00 -0.07 0.05 0.06 0.09 0.03 -0.13 -0.16 -0.11 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