Gaussian 09 GINC-KIMIK2069 CBGUSER 000089128 EM64L-G09RevD.01 15-Jun-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 196.18149999999991 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,13,10,14,12,3,2,1/CRV:11.3,12.1/rA:36SOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8;s9;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28827.inp" -scrdir="/scratch/" chk=000089128.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 000089128 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 32 16 16 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 36 10 12 12 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 27 28 29 30 31 13 14 32 33 34 35 1.815 1.3409 1.4208 1.3709 1.2233 1.5314 1.5303 1.097 1.0972 1.5302 1.0972 1.0971 1.5279 1.0967 1.0966 1.5295 1.0965 1.0968 1.5222 1.0972 1.0973 1.5204 1.0961 1.0963 1.0964 1.0964 1.0947 1.0945 1.0945 1.5128 1.5243 1.0963 1.0964 1.0952 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 14 10 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 2 2 2 8 8 27 9 9 9 29 29 30 2 2 3 12 12 12 14 14 32 1 1 1 13 13 34 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 36 12 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 8 27 28 27 28 28 29 30 31 30 31 31 3 13 13 14 32 33 32 33 33 13 34 35 34 35 35 96.5086 115.8898 113.4347 109.0162 108.9523 109.4177 109.0493 106.7537 113.4523 108.7911 109.16 109.0943 109.3823 106.7414 111.2238 109.3698 109.5905 109.7588 109.6224 107.187 111.2068 109.5771 109.4266 109.8562 109.5211 107.1638 111.6625 110.2364 110.2897 109.4056 109.226 105.848 111.4888 109.8334 109.9055 109.2464 109.0297 107.2355 108.8675 109.4079 109.4593 109.9808 110.0075 109.1034 111.0096 110.2584 110.9846 108.0817 108.3106 108.0903 125.4974 109.2584 125.2442 111.5935 107.6822 107.7509 110.2758 110.1704 109.2838 110.6796 108.5347 108.5981 110.7096 110.7044 107.5165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 12 12 12 10 10 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 2 2 2 3 3 3 12 12 12 32 32 32 33 33 33 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 10 10 10 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 34 35 8 27 28 3 13 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 29 30 31 14 32 33 14 32 33 1 34 35 1 34 35 1 34 35 179.997 58.3143 -58.2855 179.9968 59.7808 -59.7236 0.0034 179.9841 176.9662 55.3474 -60.778 -60.8495 177.5317 61.4063 55.3005 -66.3183 177.5563 -179.0527 59.5514 -57.68 58.9862 -62.4096 -179.641 -57.4413 -178.8371 63.9315 -177.0525 61.3011 -55.9274 -55.6032 -177.2496 65.5219 60.8152 -60.8312 -178.0598 -178.3147 59.8524 -56.6732 -57.1463 -178.9793 64.4951 60.3312 -61.5017 -178.0273 178.4355 -60.3268 57.4223 -60.0809 61.1568 178.9059 57.3659 178.6036 -63.6473 -179.3491 -59.4877 60.7104 -57.0383 62.8232 -176.9787 58.3967 178.2582 -61.5438 -60.3545 179.8999 60.1598 178.0666 58.3211 -61.4191 61.1685 -58.5771 -178.3172 -178.8851 59.9599 -57.8154 1.0957 -120.0593 122.1654 -179.6902 -59.2961 59.8395 -60.0559 60.3381 179.4737 60.6594 -178.9465 -59.8109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 8778 NPrTT= 42554 LenC2= 6805 LenP2D= 21439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.46D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00352 0.00363 0.00366 0.00377 0.00387 0.00445 0.00468 0.00496 0.00595 0.01414 0.02074 0.03457 0.03462 0.03464 0.03529 0.03548 0.03679 0.03903 0.04588 0.04610 0.04796 0.04810 0.04827 0.04833 0.04871 0.04923 0.05292 0.05302 0.05411 0.05540 0.05616 0.05663 0.08231 0.08355 0.08429 0.08435 0.08441 0.08465 0.09327 0.10663 0.10983 0.12099 0.12220 0.12267 0.12282 0.12283 0.12299 0.13054 0.13429 0.13622 0.15998 0.16000 0.16087 0.16270 0.19132 0.20676 0.21896 0.21904 0.21906 0.21909 0.21949 0.22040 0.22085 0.22769 0.24243 0.25443 0.25608 0.27328 0.29051 0.29329 0.29421 0.29480 0.29628 0.29917 0.30089 0.30726 0.31219 0.33308 0.33978 0.33987 0.33997 0.34003 0.34013 0.34021 0.34044 0.34056 0.34057 0.34074 0.34086 0.34087 0.34101 0.34112 0.34121 0.34223 0.34256 0.34286 0.34291 0.34344 0.37687 0.50228 0.89265 RFO step: Lambda=-7.25401224D-07. 1 2 3 0.00144075 0.00000164 0.00000000 0.00000252 0.00000228 0.00000228 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 A59 A60 A61 A62 A63 A64 A65 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 3.59187 2.61789 2.82728 2.63451 2.36880 2.92003 2.92015 2.09741 2.09736 2.92013 2.09797 2.09800 2.92318 2.09747 2.09748 2.92122 2.09816 2.09810 2.88774 2.09182 2.09181 2.91762 2.09623 2.09625 2.08997 2.08994 2.09088 2.08909 2.09093 2.87484 2.90021 2.09138 2.09103 2.07957 2.07965 1.68193 2.02956 1.97588 1.90741 1.90746 1.90754 1.90712 1.85450 1.97629 1.90776 1.90782 1.90686 1.90708 1.85403 1.96640 1.90606 1.90593 1.91319 1.91324 1.85569 1.97805 1.90867 1.90845 1.90567 1.90544 1.85341 1.94995 1.91744 1.91721 1.90559 1.90595 1.86573 1.97123 1.90499 1.90488 1.91267 1.91248 1.85388 1.86927 1.89221 1.89185 1.96089 1.96106 1.88641 1.93659 1.94723 1.93666 1.88152 1.87752 1.88153 2.15384 1.92618 2.20317 1.94904 1.89318 1.89395 1.93589 1.93731 1.85108 1.87299 1.90621 1.90589 1.93600 1.93642 1.90573 3.14000 1.04000 -1.04288 3.13875 1.01902 -1.02470 0.00045 -3.14091 3.14095 1.01078 -1.01174 -1.01174 3.14128 1.11875 1.01094 -1.11922 3.14144 3.13991 1.00956 -1.01295 1.00949 -1.12086 3.13981 -1.01308 3.13975 1.11724 3.14047 1.00997 -1.01267 -1.01204 3.14064 1.11800 1.00957 -1.12093 3.13961 3.14037 1.02274 -1.02489 -1.01650 -3.13412 1.10143 1.01418 -1.10345 3.13210 -3.14149 -1.00932 1.00985 -1.00931 1.12285 -3.14117 1.00998 -3.14104 -1.12187 3.14053 -1.06678 1.06501 -1.01818 1.05769 -3.09370 1.01610 3.09197 -1.05942 -1.04239 -3.14079 1.04394 3.11295 1.01454 -1.08391 1.08519 -1.01321 -3.11167 -3.13007 1.01450 -0.98913 0.01177 -2.12685 2.15271 -3.13910 -1.05814 1.06327 -1.02511 1.05586 -3.10592 1.02812 3.10909 -1.05269 -0.00003 -0.00006 0.00034 -0.00031 -0.00024 0.00004 0.00004 0.00001 0.00003 0.00004 0.00003 0.00001 0.00008 0.00000 0.00000 0.00005 -0.00001 0.00001 0.00000 0.00004 0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00002 0.00023 0.00005 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00012 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00001 -0.00002 -0.00041 0.00044 -0.00019 -0.00018 0.00000 -0.00010 -0.00008 -0.00006 -0.00004 -0.00007 -0.00008 -0.00010 -0.00009 -0.00008 -0.00004 -0.00009 -0.00008 -0.00006 -0.00004 -0.00004 0.00001 -0.00009 -0.00008 -0.00011 -0.00011 -0.00008 -0.00006 -0.00008 -0.00003 -0.00021 -0.00005 -0.00003 -0.00006 -0.00007 -0.00030 0.00000 0.00004 0.00001 -0.00006 0.00002 -0.00004 0.00002 0.00012 -0.00010 0.00000 -0.00007 0.00002 0.00002 -0.00015 0.00006 0.00003 -0.00003 -0.00001 0.00011 -0.00005 0.00002 -0.00005 0.00002 -0.00002 0.00008 0.00004 -0.00006 -0.00003 0.00013 0.00007 -0.00015 0.00001 0.00002 -0.00001 -0.00001 -0.00006 0.00005 -0.00008 -0.00017 -0.00017 0.00003 0.00001 0.00035 0.00002 0.00004 0.00007 -0.00007 0.00001 -0.00007 0.00028 -0.00002 -0.00021 0.00002 0.00002 -0.00002 -0.00013 -0.00018 0.00030 0.00014 -0.00018 -0.00016 0.00009 0.00006 0.00004 0.00065 0.00055 0.00071 -0.00010 0.00000 -0.00023 -0.00016 0.00032 -0.00047 -0.00039 -0.00036 -0.00040 -0.00033 -0.00030 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0.00075 -0.00016 -0.00017 0.00011 0.00000 -0.00051 0.00070 0.00022 0.00104 -0.00042 -0.00025 -0.00088 -0.00025 0.00016 -0.00005 -0.00020 -0.00024 -0.00028 -0.00044 -0.00048 -0.00026 -0.00041 -0.00045 -0.00050 -0.00018 -0.00039 -0.00034 -0.00003 -0.00024 -0.00041 -0.00009 -0.00030 0.00031 0.00062 0.00027 0.00043 0.00073 0.00038 0.00051 0.00082 0.00047 -0.00044 -0.00081 -0.00051 -0.00072 -0.00110 -0.00080 -0.00048 -0.00085 -0.00056 -0.00021 -0.00050 -0.00017 -0.00048 -0.00078 -0.00044 -0.00019 -0.00048 -0.00014 -0.00133 -0.00189 -0.00063 -0.00103 -0.00159 -0.00033 -0.00138 -0.00194 -0.00068 -0.00013 -0.00001 0.00010 0.00003 0.00015 0.00026 -0.00013 -0.00001 0.00011 -0.00149 -0.00148 -0.00184 -0.00107 -0.00106 -0.00142 -0.00007 0.00025 -0.00032 -0.00019 0.00013 -0.00044 0.00025 0.00058 0.00001 3.59190 2.61753 2.82853 2.63376 2.36850 2.92015 2.92023 2.09743 2.09742 2.92024 2.09805 2.09802 2.92346 2.09743 2.09746 2.92135 2.09811 2.09810 2.88764 2.09192 2.09192 2.91772 2.09622 2.09625 2.08988 2.08986 2.09094 2.08919 2.09096 2.87561 2.90033 2.09131 2.09100 2.07967 2.07974 1.68195 2.02951 1.97593 1.90736 1.90742 1.90735 1.90728 1.85456 1.97637 1.90777 1.90769 1.90694 1.90696 1.85412 1.96608 1.90605 1.90602 1.91312 1.91345 1.85583 1.97775 1.90866 1.90855 1.90560 1.90551 1.85366 1.95007 1.91750 1.91726 1.90578 1.90579 1.86543 1.97120 1.90500 1.90492 1.91245 1.91244 1.85414 1.86905 1.89179 1.89143 1.96105 1.96098 1.88732 1.93664 1.94715 1.93675 1.88144 1.87764 1.88143 2.15413 1.92606 2.20299 1.94903 1.89306 1.89380 1.93595 1.93712 1.85150 1.87374 1.90605 1.90571 1.93611 1.93642 1.90523 3.14070 1.04022 -1.04184 3.13833 1.01877 -1.02558 0.00020 -3.14075 3.14090 1.01058 -1.01199 -1.01203 3.14084 1.11827 1.01069 -1.11964 3.14099 3.13941 1.00937 -1.01334 1.00915 -1.12089 3.13958 -1.01349 3.13966 1.11694 3.14079 1.01059 -1.01240 -1.01161 3.14138 1.11839 1.01008 -1.12011 3.14008 3.13993 1.02193 -1.02541 -1.01722 -3.13522 1.10063 1.01370 -1.10430 3.13155 3.14149 -1.00982 1.00968 -1.00980 1.12208 3.14158 1.00979 -3.14152 -1.12202 3.13920 -1.06867 1.06438 -1.01921 1.05610 -3.09403 1.01472 3.09003 -1.06010 -1.04251 -3.14080 1.04404 3.11298 1.01469 -1.08365 1.08506 -1.01322 -3.11156 -3.13156 1.01302 -0.99097 0.01070 -2.12791 2.15129 -3.13918 -1.05789 1.06295 -1.02530 1.05599 -3.10636 1.02837 3.10967 -1.05268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000343 0.000047 0.006289 0.001441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.062414e-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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 36 10 12 12 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 27 28 29 30 31 13 14 32 33 34 35 1.9007 1.3853 1.4961 1.3941 1.2535 1.5452 1.5453 1.1099 1.1099 1.5453 1.1102 1.1102 1.5469 1.1099 1.1099 1.5458 1.1103 1.1103 1.5281 1.1069 1.1069 1.5439 1.1093 1.1093 1.106 1.1059 1.1064 1.1055 1.1065 1.5213 1.5347 1.1067 1.1065 1.1005 1.1005 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-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 A59 A60 A61 A62 A63 A64 A65 14 10 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 2 2 2 8 8 27 9 9 9 29 29 30 2 2 3 12 12 12 14 14 32 1 1 1 13 13 34 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 36 12 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 8 27 28 27 28 28 29 30 31 30 31 31 3 13 13 14 32 33 32 33 33 13 34 35 34 35 35 96.3672 116.2852 113.2094 109.2864 109.2896 109.2939 109.2702 106.255 113.2333 109.3068 109.3099 109.2549 109.2679 106.2283 112.6667 109.2093 109.2019 109.6179 109.6207 106.3233 113.334 109.3588 109.3461 109.1869 109.1737 106.1927 111.7236 109.8611 109.8481 109.1821 109.2028 106.8986 112.9432 109.1477 109.1413 109.5877 109.5772 106.2197 107.1013 108.4159 108.3948 112.3505 112.3604 108.0832 110.9586 111.5681 110.9626 107.803 107.5742 107.8035 123.4057 110.3618 126.2325 111.672 108.4713 108.5151 110.9182 110.9998 106.0591 107.3144 109.218 109.1993 110.9248 110.9486 109.1906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 36 36 36 12 12 12 10 10 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 2 2 2 3 3 3 12 12 12 32 32 32 33 33 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 10 10 10 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 13 34 35 8 27 28 3 13 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 29 30 31 14 32 33 14 32 33 1 34 35 1 34 35 1 34 179.9085 59.5877 -59.7527 179.8372 58.3856 -58.7113 0.0258 -179.9607 179.963 57.9136 -57.9686 -57.9686 179.982 64.0998 57.9227 -64.1267 179.9911 179.9036 57.8434 -58.0378 57.8395 -64.2208 179.898 -58.0452 179.8946 64.0133 179.9358 57.8671 -58.0217 -57.9857 179.9456 64.0568 57.844 -64.2247 179.8865 179.9298 58.5989 -58.722 -58.2409 -179.5719 63.1073 58.108 -63.2229 179.4563 180.0061 -57.8298 57.86 -57.8295 64.3346 180.0244 57.8675 -179.9683 -64.2786 179.9392 -61.1222 61.0207 -58.3374 60.6012 -177.2559 58.2181 177.1567 -60.7005 -59.7244 -179.9539 59.8132 178.3586 58.1291 -62.1037 62.1769 -58.0526 -178.2855 -179.3396 58.1264 -56.6728 0.6744 -121.8596 123.3412 -179.8575 -60.6268 60.9209 -58.7346 60.4961 -177.9562 58.9069 178.1376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.18149999999991 AuxInfo=1/0/N:11,9,7,5,4,6,8,13,10,14,12,3,2,1/CRV:11.3,12.1/rA:36SOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8;s9;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.102639 0.000000 4.610883 2.307302 0.000000 9.965941 4.918319 6.580285 0.000000 11.362476 6.268741 7.685489 1.531416 0.000000 8.860044 3.757971 5.150189 1.530279 2.559497 0.000000 12.508165 7.476730 9.076468 2.559680 1.530190 3.928799 0.000000 7.462245 2.394684 4.213519 2.523709 3.905645 1.527905 5.082256 0.000000 13.854947 8.774914 10.191190 3.906416 2.524674 5.081819 1.529475 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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|36 H 1S|2S 0.74099 1.22745 0.97609 1.01027 1.06594 0.88218 1.78932 1.79636 1.81279 0.21211 0.21129 0.20950 0.58944 0.67576 0.87541 0.33061 0.56341 1.02569 1.13231 0.85933 0.94837 0.87579 0.99618 1.19998 1.26331 0.11814 0.37601 0.45351 1.13248 0.85920 0.97529 0.84316 1.30841 1.07811 1.01216 0.43575 0.20077 0.37482 1.17426 0.81420 0.72509 0.60439 0.86645 0.88412 0.92312 0.04415 0.14133 0.21155 1.17427 0.81419 0.72514 0.60310 0.86757 0.88464 0.92141 0.04385 0.14302 0.20691 1.17425 0.81423 0.72448 0.60451 0.86493 0.88772 0.92564 0.05446 0.13685 0.20130 1.17427 0.81421 0.72652 0.59662 0.86785 0.88356 0.92135 0.04061 0.13602 0.20418 1.17424 0.81419 0.72507 0.60553 0.86182 0.88868 0.93586 0.05412 0.13149 0.21473 1.17426 0.81426 0.72624 0.58828 0.86413 0.88707 0.92354 0.04822 0.13626 0.20481 1.17431 0.81416 0.74674 0.59748 0.76920 0.87423 0.98235 0.01810 0.09842 0.22574 1.17422 0.81433 0.72667 0.66925 0.89503 0.90510 0.92277 0.17043 0.19269 0.23244 1.17457 0.81398 0.80696 0.21534 0.85303 0.88637 0.72706 0.04264 0.07123 0.15820 1.17419 0.81418 0.72592 0.62187 0.85126 0.90534 0.95222 0.04975 0.16022 0.19518 1.17422 0.81427 0.71552 0.77871 0.83378 0.88218 0.97010 0.10833 0.13140 0.33230 0.51914 0.27909 0.51904 0.28305 0.51906 0.28746 0.51924 0.28159 0.51860 0.28136 0.51862 0.28031 0.51899 0.28389 0.51882 0.28823 0.51669 0.26708 0.51677 0.26744 0.51953 0.27853 0.51950 0.27965 0.51826 0.25902 0.51821 0.25884 0.51567 0.27247 0.51625 0.26588 0.51575 0.27199 0.50861 0.23323 0.50861 0.23355 0.51290 0.20826 0.51302 0.20940 0.51497 0.38272 1.9157 0.2461 -0.0530 1.9321 -99.0585 -103.7379 -93.5683 -4.1956 0.0962 -0.1214 -0.2703 -4.9496 5.2199 -4.1956 0.0962 -0.1214 66.1225 23.8671 -0.9440 72.1123 74.5697 -2.1572 42.5412 12.2346 -0.3716 0.1615 -13746.5802 -500.0473 -163.0518 -623.2874 0.0169 -167.1509 -0.4178 0.0681 1.1147 -2660.1702 -2408.2965 -99.5253 1.7586 1.1644 -78.8905 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 0 196.18149999999991 AuxInfo=1/0/N:11,9,7,5,4,6,8,13,10,14,12,3,2,1/CRV:11.3,12.1/rA:36SOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8;s9;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.164144 0.000000 4.731965 2.332201 0.000000 10.100202 5.005905 6.680155 0.000000 11.512970 6.364230 7.789149 1.545213 0.000000 8.994846 3.830729 5.234630 1.545277 2.580229 0.000000 12.661881 7.586244 9.195434 2.580572 1.545264 3.962950 0.000000 7.556093 2.432734 4.255651 2.573530 3.958920 1.546879 5.154087 0.000000 14.055759 8.926753 10.358899 3.964671 2.582594 5.162823 1.545845 6.503578 0.000000 6.557852 1.496133 2.762607 3.928127 5.125390 2.545161 6.471724 1.528125 7.707983 0.000000 15.224156 10.161714 11.735727 5.156242 3.960524 6.503421 2.575680 7.729732 1.543936 9.032366 0.000000 4.184465 1.394123 1.253516 6.287742 7.564922 4.988688 8.862281 3.730318 10.145503 2.455471 11.435081 0.000000 2.775702 2.394543 2.477890 7.373558 8.756448 6.223620 9.948694 4.809852 11.312898 3.787800 12.520721 1.521300 0.000000 1.900734 3.753862 2.859301 8.756413 10.077064 7.507434 11.336928 6.183160 12.653283 4.983206 13.912601 2.528669 1.534726 0.000000 10.069685 5.115857 6.942576 1.109903 2.180020 2.180174 2.809469 2.798872 4.252048 4.218127 5.273152 6.437872 7.406275 8.829743 0.000000 10.072102 5.117191 6.940592 1.109874 2.180040 2.179845 2.809150 2.800113 4.252519 4.218040 5.273400 6.437615 7.406993 8.832623 1.775760 0.000000 11.694796 6.556781 7.790721 2.180503 1.110196 2.809032 2.179875 4.249970 2.811550 5.244670 4.250085 7.675822 8.932757 10.191163 3.095773 2.535882 0.000000 11.692878 6.555922 7.792759 2.180556 1.110214 2.809519 2.180056 4.249308 2.810652 5.244974 4.249521 7.676255 8.932337 10.188872 2.535720 3.095821 1.775957 0.000000 9.225401 4.142457 5.241002 2.179100 2.806860 1.109934 4.249164 2.185794 5.278748 2.778821 6.681690 5.157093 6.470032 7.658161 2.535066 3.094525 3.130160 2.578711 0.000000 9.226247 4.142511 5.237795 2.179007 2.808269 1.109939 4.249664 2.185834 5.280473 2.777815 6.682810 5.155525 6.469171 7.660072 3.094703 2.533176 2.579722 3.133249 1.776632 0.000000 12.638405 7.660265 9.389215 2.809985 2.181298 4.252228 1.110299 5.271217 2.179578 6.653008 2.801182 8.970588 9.973916 11.394745 2.581693 3.132564 3.096347 2.537274 4.444020 4.785479 0.000000 12.641453 7.662056 9.388071 2.810983 2.181109 4.252417 1.110267 5.272795 2.179383 6.653474 2.801261 8.971100 9.975449 11.397799 3.134897 2.582458 2.535724 3.096336 4.785195 4.442996 1.775667 0.000000 7.510159 2.646812 4.644772 2.812972 4.255978 2.186698 5.282514 1.106946 6.692364 2.161501 7.818533 3.969037 4.852644 6.281571 3.133462 2.583284 4.450644 4.791108 3.102209 2.542885 5.460459 5.165737 0.000000 7.508694 2.646127 4.647187 2.813736 4.255405 2.186526 5.282837 1.106940 6.691512 2.161764 7.818309 3.970203 4.853268 6.278510 2.582772 3.137161 4.791172 4.448013 2.541872 3.102110 5.164461 5.464047 1.778481 0.000000 14.200365 9.061354 10.358735 4.249793 2.808429 5.278244 2.178310 6.681280 1.109276 7.785053 2.182330 10.225774 11.446488 12.739453 4.441966 4.784177 3.132481 2.579572 5.158283 5.457545 2.533699 3.093265 7.041758 6.812549 0.000000 14.203109 9.062963 10.357959 4.250510 2.808570 5.278618 2.178237 6.682613 1.109289 7.785648 2.182204 10.226378 11.447893 12.742303 4.784405 4.443655 2.580705 3.131172 5.455080 5.160426 3.093368 2.533015 6.815929 7.042210 1.774381 0.000000 6.801125 2.122978 2.706508 4.274561 5.309919 2.836933 6.714006 2.200836 7.854756 1.105965 9.227487 2.711873 4.111044 5.139603 4.804579 4.460517 5.194410 5.492987 3.166607 2.614730 7.064544 6.835478 2.537048 3.102238 7.976812 7.775090 0.000000 6.800221 2.122694 2.710306 4.274907 5.309002 2.836272 6.714025 2.200948 7.853602 1.105949 9.227025 2.713878 4.112457 5.136290 4.462692 4.804844 5.490290 5.193739 2.615073 3.163833 6.836705 7.065041 3.102148 2.538137 7.773291 7.974976 1.790419 0.000000 15.246717 10.256938 11.922933 5.313515 4.282327 6.719563 2.841532 7.847770 2.197738 9.200179 1.106448 11.557267 12.581001 14.000535 5.492748 5.196261 4.472030 4.813101 7.068040 6.840695 3.162223 2.613804 7.779540 7.981243 3.108376 2.548423 9.351308 9.520725 0.000000 16.195045 11.092987 12.563342 6.097043 4.780924 7.359203 3.539493 8.662102 2.204710 9.903397 1.105499 12.333063 13.469453 14.832073 6.263411 6.263721 4.939287 4.938672 7.460916 7.462402 3.818135 3.817732 8.789944 8.789295 2.531246 2.530609 10.047749 10.046803 1.787265 0.000000 15.245079 10.256362 11.924325 5.313745 4.282803 6.719969 2.842295 7.847465 2.197805 9.200429 1.106471 11.557542 12.580608 13.998778 5.196230 5.492967 4.814028 4.472138 6.840748 7.069505 2.614549 3.163681 7.980256 7.778994 2.548167 3.108332 9.521410 9.352067 1.785443 1.787289 0.000000 2.939734 2.629973 3.173586 7.365958 8.792150 6.330796 9.906788 4.871050 11.308755 4.049833 12.458248 2.146164 1.106711 2.189300 7.446992 7.232896 8.927745 9.102227 6.755971 6.517168 9.967892 9.810166 4.659722 4.988302 11.548356 11.412612 4.267319 4.626963 12.421031 13.432229 12.547572 0.000000 2.942545 2.619413 3.181250 7.354660 8.781543 6.321307 9.895202 4.859866 11.297465 4.042812 12.446255 2.146596 1.106527 2.190193 7.220917 7.434953 9.092181 8.918138 6.511166 6.745996 9.797112 9.957076 4.973276 4.649116 11.400846 11.538517 4.619285 4.266737 12.535191 13.420551 12.408729 1.768257 0.000000 2.490145 4.084052 2.827267 8.987196 10.246944 7.679796 11.552212 6.443156 12.821733 5.160392 14.118597 2.797781 2.184665 1.100463 9.190982 9.019669 10.241925 10.393352 7.875223 7.673299 11.712548 11.579285 6.478960 6.716280 12.936038 12.815756 5.078159 5.379883 14.178142 15.009195 14.288445 2.544481 3.106217 0.000000 2.489913 4.079400 2.839119 8.980535 10.240678 7.674798 11.544937 6.437174 12.814614 5.157671 14.110709 2.800485 2.184995 1.100503 9.008660 9.187346 10.390717 10.233274 7.666297 7.874432 11.568102 11.708452 6.713540 6.467020 12.805702 12.932699 5.384517 5.071971 14.282431 15.001550 14.167636 3.105863 2.544843 1.793963 0.000000 1.385328 6.159438 5.242469 11.159769 12.516613 9.957587 13.737553 8.589882 15.085087 7.447369 16.310959 4.997209 3.792427 2.473047 11.178661 11.182193 12.643077 12.640145 10.113821 10.116181 13.753900 13.757711 8.610019 8.606629 15.184653 15.188189 7.586569 7.583241 16.366785 17.251854 16.364375 4.083294 4.086542 2.714191 2.715230 0.000000 3.1322931 0.0950745 0.0928146 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= 171 171 171 171 171 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 42554 LenC2= 6744 LenP2D= 21185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.57D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 170 170 171 171 171 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -979.623675440401 -979.657147756105 -0.033472315703 -979.888850305310 -0.231702549205 -978.927848558582 0.961001746728 -979.909654783417 -0.981806224836 -980.014038428633 -0.104383645215 -980.015290747899 -0.001252319266 -980.015476295440 -0.000185547541 -980.015491704973 -0.000015409533 -980.015737135059 -0.000245430086 -980.015737081579 0.000000053480 -980.015737206361 -0.000000124782 -980.015737294872 -0.000000088511 -980.015737318777 -0.000000023905 -980.015737319528 -0.000000000751 -980.015737319544 -0.000000000015 -980.015737319524 0.000000000020 -980.015737320 17 9.768817286157e+02 -4.142006809649e+03 1.265043005186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 402653184 MDV= 230869011 LenX= 230869011 LenY= 230831706 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.53683638e-01 9.68181757e-02 -2.08497911e-02 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 16 8 8 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 1 1 1 1 1 -0.004886592 -0.037483247 0.000275586 -0.013220959 -0.022363976 -0.000158271 0.001409144 0.043103751 0.000428876 0.002721750 0.003393190 0.000416576 -0.004187491 -0.003879336 0.000262841 0.000575165 -0.005322327 -0.001069043 -0.003271668 0.009220048 0.000504217 -0.005294269 -0.001099845 -0.000316048 0.000171490 -0.005914471 -0.000498927 0.031476548 0.011979314 0.000167391 0.006468077 0.001765292 0.000100170 -0.017516771 -0.035184535 -0.000304566 -0.004866444 0.003302854 -0.000359513 0.010354797 0.021566285 0.000132383 -0.000929844 -0.005183548 -0.006172705 -0.000335034 -0.005752520 0.005716590 0.000661390 0.005393773 0.006207814 0.000712632 0.005664873 -0.005838635 0.000133624 0.005974524 -0.005669905 0.000721280 0.005316643 0.006113270 0.000807854 -0.005267129 -0.006182138 0.000006572 -0.005678672 0.005753019 0.000007698 -0.003173497 0.006072788 0.000129828 -0.003025800 -0.006192961 -0.000836211 0.005921893 -0.005483622 -0.001917578 0.005408365 0.005622959 -0.000359306 0.007009315 0.003948366 -0.000439332 0.006954801 -0.003768176 0.000447876 -0.005075078 0.005245555 0.008025918 0.001740512 0.000519303 0.001219696 -0.004856259 -0.005515392 0.000942246 -0.007323492 0.002326160 0.001145948 -0.007322600 -0.002028714 0.003007884 0.003741014 0.003367476 0.002937582 0.003649463 -0.003513081 -0.016023500 0.012800419 -0.000109641 0.043103751 0.009233200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -980.026227379034 -980.027839509506 -0.001612130472 -980.027838939988 0.000000569518 -980.027841332888 -0.000002392900 -980.027847869873 -0.000006536985 -980.028107173142 -0.000259303269 -980.028107279731 -0.000000106589 -980.028107222489 0.000000057242 -980.028107300825 -0.000000078336 -980.028107308994 -0.000000008168 -980.028107309327 -0.000000000333 -980.028107309341 -0.000000000014 -980.028107309350 -0.000000000009 -980.028107309 13 9.759157220882e+02 -4.111626215672e+03 1.250521148658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 402653184 MDV= 230869011 LenX= 230869011 LenY= 230831706 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.078433 -18.806649 -18.764196 -10.032389 -9.955149 -9.933752 -9.924568 -9.901069 -9.898701 -9.892399 -9.889058 -9.888494 -9.887009 -9.879564 -7.680364 -5.703765 -5.699152 -5.688583 -1.009139 -0.932238 -0.746070 -0.736186 -0.716146 -0.686910 -0.666271 -0.634895 -0.591637 -0.561814 -0.536897 -0.522038 -0.511721 -0.500515 -0.454442 -0.450244 -0.434380 -0.420463 -0.409491 -0.397386 -0.385315 -0.377969 -0.372291 -0.366868 -0.354025 -0.351843 -0.346732 -0.326341 -0.325454 -0.320422 -0.314726 -0.301995 -0.295107 -0.295043 -0.289377 -0.281474 -0.281195 -0.274083 -0.266787 -0.258639 -0.230815 -0.201146 -0.048268 -0.000148 0.018535 0.048037 0.078844 0.081194 0.088920 0.097521 0.106430 0.111797 0.115014 0.124692 0.134484 0.145626 0.149834 0.153588 0.153721 0.161477 0.162559 0.168941 0.175204 0.177464 0.180322 0.185314 0.192393 0.196674 0.198145 0.208620 0.210790 0.219839 0.221421 0.228698 0.236711 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15.958135 15.958146 15.958953 15.958267 15.957714 18.391228 17.451232 17.458653 17.473643 2.487155 2.813104 1.515860 1.398563 1.401328 1.546087 1.756940 1.570580 1.615824 1.643343 1.430754 1.269029 1.209755 1.737045 1.466892 1.030027 0.885303 0.886640 2.098721 0.998897 1.304978 1.148148 1.181103 1.419191 1.324625 1.103566 1.455898 1.348706 1.138648 1.481412 1.329753 1.891453 1.265177 1.137410 1.775671 1.048358 1.176671 1.017577 1.527190 2.241453 2.421264 1.817049 2.265558 1.665939 1.959530 2.025033 1.015667 1.089752 0.956344 1.161266 1.092562 1.168650 1.082389 1.157150 1.229110 1.126038 1.431868 1.224457 1.227039 1.293596 1.229074 1.284857 1.439747 0.867692 1.521775 1.207440 1.089272 1.169441 1.239557 1.463904 1.629506 1.573707 1.412223 1.593356 1.404664 1.588604 1.590550 1.088079 1.396110 1.543973 1.672894 1.236793 1.149333 1.088501 1.419109 1.056245 1.787884 1.547470 1.237239 1.155615 1.738781 1.683926 1.847576 1.340339 2.537464 1.613491 2.348897 2.486032 1.357409 2.327202 2.007356 2.158763 2.721910 2.775032 2.612908 3.369782 1.214332 2.538825 1.123912 2.135297 2.715425 2.462741 2.019133 2.180133 2.396376 2.662191 2.420541 2.311015 2.421806 2.710082 3.052432 2.763376 3.027571 2.576492 3.003600 3.083232 2.883723 3.074058 3.104605 3.139346 2.378508 2.978500 3.084278 3.045103 2.452268 2.566504 2.702822 2.574316 2.600391 2.619463 2.707574 2.649079 2.578701 2.546169 2.546764 2.579157 2.578834 2.942656 2.663726 2.853885 2.714359 2.836249 2.802265 2.852166 5.069263 5.213275 13.844156 13.886146 13.877347 29.673237 57.405927 57.413666 57.411870 57.402593 57.411626 57.405499 57.385349 57.389760 57.380555 57.375850 57.371712 105.850378 105.841849 495.061663 9.759157220882D+02 PT1089S 2017-06-15T17:32:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O 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 H H H H H 0.005402 -0.222914 -0.220158 -0.388659 -0.384097 -0.388371 -0.365189 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74103 1.22739 0.97687 1.00994 1.07031 0.89259 1.78866 1.79483 1.81273 0.21240 0.21183 0.20972 0.57676 0.65053 0.87161 0.37482 0.57873 1.03694 1.13242 0.85926 0.95238 0.89796 0.97608 1.18180 1.25523 0.15158 0.38999 0.46319 1.13254 0.85916 0.97666 0.85875 1.30774 1.05468 1.01235 0.44850 0.21140 0.38451 1.17431 0.81422 0.72379 0.61961 0.85725 0.87753 0.91707 0.04610 0.14005 0.20752 1.17431 0.81422 0.72377 0.61869 0.85876 0.87804 0.91502 0.04660 0.14230 0.19987 1.17430 0.81424 0.72274 0.62198 0.85422 0.88068 0.91866 0.05546 0.14054 0.19487 1.17432 0.81424 0.72492 0.61193 0.85832 0.87683 0.91442 0.03934 0.13903 0.19921 1.17427 0.81421 0.72439 0.61772 0.85344 0.88317 0.93306 0.05312 0.12788 0.21153 1.17431 0.81428 0.72447 0.60723 0.85275 0.87944 0.91674 0.04972 0.13964 0.19799 1.17444 0.81413 0.74792 0.62426 0.74117 0.85754 0.97533 0.02857 0.10024 0.22391 1.17426 0.81436 0.72496 0.68435 0.88606 0.89679 0.91610 0.17230 0.19383 0.23253 1.17467 0.81398 0.80863 0.24182 0.83918 0.87347 0.71411 0.04124 0.05992 0.16766 1.17422 0.81420 0.72465 0.63716 0.84483 0.89921 0.94859 0.04778 0.15770 0.19963 1.17434 0.81426 0.71750 0.78074 0.81039 0.85564 0.96624 0.11608 0.13292 0.31419 0.51357 0.29158 0.51358 0.29152 0.51352 0.29597 0.51351 0.29601 0.51332 0.29155 0.51332 0.29155 0.51347 0.29803 0.51348 0.29798 0.51208 0.27452 0.51207 0.27447 0.51414 0.29058 0.51414 0.29061 0.51297 0.25951 0.51301 0.25957 0.51093 0.27916 0.51137 0.27261 0.51092 0.27917 0.50388 0.23495 0.50398 0.23484 0.50979 0.21611 0.50986 0.21663 0.49435 0.40127 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 36 S O O 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 H H H H H -0.037698 -0.259895 -0.246293 -0.377431 -0.371574 -0.377686 -0.352558 -0.392795 -0.356575 -0.287517 -0.695547 0.265316 -0.447982 -0.682300 0.194854 0.194894 0.190506 0.190473 0.195133 0.195129 0.188503 0.188542 0.213400 0.213458 0.195281 0.195255 0.227517 0.227421 0.209909 0.216020 0.209912 0.261168 0.261180 0.274091 0.273512 0.104377 0.00000 7.72299250e-01 6.21111404e-02 -2.39443525e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9630 0.1579 -0.0061 1.9693 -97.8258 -103.8204 -94.1403 -3.4922 0.0428 -0.1977 0.7697 -5.2249 4.4552 -3.4922 0.0428 -0.1977 65.0853 25.7755 1.2474 74.6349 67.0959 0.2828 44.1984 13.2634 0.2491 0.8046 -13997.1563 -536.9849 -164.1753 -623.2715 -18.6743 -190.3189 -4.3450 -21.8807 -3.5089 -2748.7676 -2494.5317 -105.4431 -5.9282 -6.6985 -89.5613 0 -980.0281073 3.271E-9 9.799E-5 0.5722535,-3.8845929,3.3123395,-2.596334,0.0317933,-0.1469863 C01 [X(C11H22O2S1)] 0.7722993 0.0621111 -0.0023944 @ -0.000063638 0.000093780 0.000004014 -0.000570196 -0.000059060 0.000004414 -0.000007006 -0.000237445 -0.000002425 -0.000028486 -0.000029311 0.000005550 0.000021806 0.000032323 0.000004853 0.000036865 0.000104862 -0.000000477 -0.000012039 -0.000107251 -0.000001722 -0.000040470 0.000032363 0.000004101 -0.000025057 0.000098516 0.000011206 0.000295554 0.000302874 0.000011996 -0.000018048 -0.000036204 -0.000013453 0.000461618 0.000264165 -0.000028256 -0.000106098 -0.000192696 0.000030015 -0.000035826 -0.000212351 0.000000832 -0.000011269 0.000002155 -0.000016684 0.000012811 -0.000017382 0.000023793 -0.000001816 0.000024442 0.000023222 -0.000000819 -0.000009903 -0.000026243 -0.000001776 -0.000014615 -0.000008830 0.000005995 0.000004268 -0.000000893 0.000005912 0.000024133 -0.000007798 0.000001866 0.000002246 0.000013860 0.000006912 -0.000044138 0.000016724 -0.000020118 -0.000043910 -0.000018480 0.000014310 -0.000021777 -0.000023894 0.000001638 -0.000007196 0.000013933 -0.000017635 -0.000057214 0.000025796 0.000005270 -0.000060906 -0.000037940 0.000008720 -0.000006765 0.000028481 0.000036234 0.000019227 -0.000000743 0.000011780 -0.000005090 -0.000015873 0.000009788 0.000031621 0.000005126 -0.000006752 0.000040425 -0.000019000 -0.000009948 0.000065815 0.000006406 -0.000004390 0.000059268 -0.000011043 0.000044309 -0.000039269 -0.000000568 196.18149999999991 AuxInfo=1/0/N:11,9,7,5,4,6,8,13,10,14,12,3,2,1/CRV:11.3,12.1/rA:36SOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8;s9;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000089128 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H22O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.18149999999991 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,13,10,14,12,3,2,1/CRV:11.3,12.1/rA:36SOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8;s9;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29370.inp" -scrdir="/scratch/" chk=000089128-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 000089128 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 32 16 16 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000565 0.000096 0.025656 0.005923 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.297795e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.1612615811 192 436 192 60 60 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 36 36 36 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 0 196.18149999999991 AuxInfo=1/0/N:11,9,7,5,4,6,8,13,10,14,12,3,2,1/CRV:11.3,12.1/rA:36SOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8;s9;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.164145 0.000000 4.731965 2.332200 0.000000 10.100202 5.005905 6.680154 0.000000 11.512971 6.364230 7.789149 1.545214 0.000000 8.994846 3.830729 5.234630 1.545277 2.580230 0.000000 12.661881 7.586245 9.195434 2.580573 1.545264 3.962951 0.000000 7.556094 2.432734 4.255651 2.573529 3.958920 1.546878 5.154086 0.000000 14.055759 8.926753 10.358898 3.964671 2.582593 5.162823 1.545845 6.503577 0.000000 6.557852 1.496132 2.762607 3.928126 5.125390 2.545161 6.471724 1.528126 7.707983 0.000000 15.224156 10.161714 11.735726 5.156243 3.960524 6.503421 2.575680 7.729731 1.543936 9.032366 0.000000 4.184466 1.394123 1.253515 6.287741 7.564922 4.988687 8.862281 3.730318 10.145502 2.455470 11.435081 0.000000 2.775702 2.394543 2.477890 7.373558 8.756448 6.223619 9.948693 4.809852 11.312897 3.787799 12.520721 1.521300 0.000000 1.900735 3.753862 2.859301 8.756412 10.077064 7.507434 11.336928 6.183161 12.653282 4.983205 13.912601 2.528669 1.534726 0.000000 10.069686 5.115857 6.942576 1.109902 2.180019 2.180174 2.809468 2.798871 4.252047 4.218127 5.273152 6.437872 7.406274 8.829743 0.000000 10.072102 5.117191 6.940592 1.109875 2.180041 2.179845 2.809150 2.800113 4.252519 4.218040 5.273400 6.437614 7.406992 8.832623 1.775760 0.000000 11.694796 6.556780 7.790721 2.180503 1.110196 2.809032 2.179875 4.249970 2.811550 5.244670 4.250085 7.675822 8.932756 10.191162 3.095773 2.535882 0.000000 11.692878 6.555921 7.792759 2.180555 1.110214 2.809519 2.180056 4.249308 2.810652 5.244974 4.249522 7.676254 8.932337 10.188871 2.535720 3.095822 1.775957 0.000000 9.225402 4.142457 5.241002 2.179099 2.806860 1.109934 4.249163 2.185794 5.278747 2.778822 6.681689 5.157093 6.470031 7.658161 2.535065 3.094525 3.130159 2.578711 0.000000 9.226247 4.142511 5.237795 2.179006 2.808270 1.109938 4.249663 2.185833 5.280472 2.777815 6.682809 5.155525 6.469171 7.660072 3.094702 2.533176 2.579722 3.133249 1.776631 0.000000 12.638405 7.660266 9.389215 2.809986 2.181297 4.252228 1.110299 5.271217 2.179578 6.653008 2.801182 8.970587 9.973915 11.394745 2.581693 3.132565 3.096347 2.537274 4.444020 4.785479 0.000000 12.641454 7.662056 9.388071 2.810984 2.181109 4.252417 1.110267 5.272794 2.179383 6.653475 2.801261 8.971100 9.975448 11.397798 3.134896 2.582458 2.535724 3.096337 4.785195 4.442996 1.775667 0.000000 7.510159 2.646812 4.644773 2.812972 4.255978 2.186697 5.282513 1.106946 6.692363 2.161501 7.818533 3.969038 4.852644 6.281571 3.133461 2.583284 4.450644 4.791107 3.102209 2.542884 5.460458 5.165737 0.000000 7.508694 2.646128 4.647187 2.813735 4.255405 2.186526 5.282837 1.106939 6.691511 2.161763 7.818309 3.970203 4.853267 6.278510 2.582772 3.137161 4.791172 4.448012 2.541872 3.102109 5.164461 5.464047 1.778481 0.000000 14.200365 9.061353 10.358735 4.249793 2.808428 5.278244 2.178309 6.681279 1.109276 7.785053 2.182330 10.225773 11.446488 12.739453 4.441966 4.784177 3.132481 2.579572 5.158282 5.457545 2.533698 3.093265 7.041757 6.812548 0.000000 14.203109 9.062963 10.357959 4.250510 2.808570 5.278618 2.178237 6.682612 1.109289 7.785648 2.182204 10.226377 11.447892 12.742303 4.784405 4.443655 2.580705 3.131172 5.455079 5.160426 3.093368 2.533015 6.815928 7.042209 1.774381 0.000000 6.801125 2.122977 2.706508 4.274560 5.309919 2.836932 6.714006 2.200836 7.854756 1.105965 9.227487 2.711872 4.111043 5.139602 4.804578 4.460517 5.194410 5.492987 3.166607 2.614730 7.064544 6.835478 2.537048 3.102237 7.976812 7.775090 0.000000 6.800221 2.122694 2.710306 4.274907 5.309002 2.836272 6.714024 2.200948 7.853602 1.105950 9.227025 2.713878 4.112457 5.136290 4.462692 4.804845 5.490290 5.193739 2.615073 3.163833 6.836705 7.065041 3.102149 2.538137 7.773291 7.974976 1.790419 0.000000 15.246716 10.256938 11.922933 5.313515 4.282326 6.719563 2.841531 7.847769 2.197737 9.200179 1.106448 11.557266 12.581001 14.000534 5.492748 5.196261 4.472029 4.813101 7.068039 6.840695 3.162222 2.613803 7.779540 7.981242 3.108375 2.548423 9.351308 9.520725 0.000000 16.195045 11.092987 12.563342 6.097043 4.780923 7.359204 3.539493 8.662101 2.204711 9.903397 1.105499 12.333063 13.469453 14.832072 6.263411 6.263722 4.939288 4.938673 7.460916 7.462402 3.818135 3.817732 8.789944 8.789295 2.531246 2.530609 10.047749 10.046803 1.787264 0.000000 15.245079 10.256363 11.924325 5.313745 4.282802 6.719969 2.842295 7.847464 2.197805 9.200429 1.106471 11.557541 12.580608 13.998778 5.196230 5.492967 4.814028 4.472138 6.840748 7.069504 2.614548 3.163681 7.980256 7.778994 2.548167 3.108332 9.521410 9.352067 1.785442 1.787289 0.000000 2.939735 2.629973 3.173587 7.365958 8.792150 6.330795 9.906788 4.871051 11.308754 4.049832 12.458248 2.146164 1.106711 2.189300 7.446992 7.232895 8.927744 9.102227 6.755971 6.517168 9.967892 9.810166 4.659722 4.988302 11.548356 11.412611 4.267318 4.626963 12.421030 13.432228 12.547572 0.000000 2.942545 2.619413 3.181251 7.354660 8.781543 6.321307 9.895202 4.859867 11.297464 4.042811 12.446255 2.146596 1.106528 2.190194 7.220917 7.434952 9.092181 8.918138 6.511166 6.745996 9.797112 9.957076 4.973276 4.649116 11.400846 11.538516 4.619285 4.266738 12.535191 13.420551 12.408728 1.768257 0.000000 2.490146 4.084052 2.827268 8.987196 10.246945 7.679796 11.552212 6.443157 12.821733 5.160392 14.118597 2.797782 2.184665 1.100463 9.190983 9.019669 10.241925 10.393352 7.875224 7.673299 11.712549 11.579285 6.478960 6.716281 12.936038 12.815756 5.078159 5.379883 14.178142 15.009195 14.288446 2.544481 3.106218 0.000000 2.489913 4.079400 2.839119 8.980535 10.240678 7.674798 11.544937 6.437175 12.814613 5.157670 14.110710 2.800485 2.184996 1.100502 9.008660 9.187347 10.390717 10.233274 7.666298 7.874432 11.568103 11.708452 6.713541 6.467021 12.805702 12.932699 5.384517 5.071971 14.282431 15.001551 14.167637 3.105863 2.544843 1.793963 0.000000 1.385328 6.159438 5.242469 11.159768 12.516613 9.957587 13.737552 8.589883 15.085087 7.447369 16.310959 4.997209 3.792427 2.473047 11.178661 11.182193 12.643077 12.640144 10.113822 10.116181 13.753901 13.757711 8.610019 8.606629 15.184653 15.188189 7.586569 7.583242 16.366785 17.251854 16.364375 4.083294 4.086543 2.714191 2.715230 0.000000 C11H22O2S 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 0 196.18149999999991 AuxInfo=1/0/N:11,9,7,5,4,6,8,13,10,14,12,3,2,1/CRV:11.3,12.1/rA:36SOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8;s9;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.1322929 0.0950745 0.0928146 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= 8778 NPrTT= 42554 LenC2= 6744 LenP2D= 21185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.57D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 170 170 171 171 171 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -979.654369589872 -979.647963691991 0.006405897881 -979.875002941619 -0.227039249628 -979.094360136819 0.780642804800 -979.958604999230 -0.864244862411 -980.024058838736 -0.065453839506 -980.027176264209 -0.003117425473 -980.027797400492 -0.000621136283 -980.027813897881 -0.000016497389 -980.028105237346 -0.000291339466 -980.028105266360 -0.000000029014 -980.028105323059 -0.000000056699 -980.028105391365 -0.000000068306 -980.028105424217 -0.000000032852 -980.028105425313 -0.000000001095 -980.028105425355 -0.000000000042 -980.028105425357 -0.000000000002 -980.028105425 17 9.759156735108e+02 -4.111626140555e+03 1.250521100038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 402653184 MDV= 230868687 LenX= 230868687 LenY= 230831382 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257712. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 1.53D+02 4.07D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 4.39D+01 1.52D+00. 108 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 1.89D-01 5.74D-02. 107 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 6.89D-05 8.21D-04. 48 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 4.33D-09 8.00D-06. 4 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 1.68D-13 4.23D-08. 1 vectors produced by pass 6 Test12= 7.92D-15 1.00D-09 XBig12= 8.69D-17 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 484 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.487 -2.452 128.005 0.007 0.104 101.922 241.343 -0.488 237.356 -0.015 0.184 172.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1329.300S 2017-06-15T17:38:10.000+02:00 -88.07843 -18.80665 -18.76420 -10.03239 -9.95515 -9.93375 -9.92457 -9.90107 -9.89870 -9.89240 -9.88906 -9.88850 -9.88701 -9.87956 -7.68036 -5.70376 -5.69915 -5.68858 -1.00914 -0.93224 -0.74607 -0.73619 -0.71615 -0.68691 -0.66627 -0.63490 -0.59164 -0.56181 -0.53690 -0.52204 -0.51172 -0.50052 -0.45444 -0.45024 -0.43438 -0.42046 -0.40949 -0.39739 -0.38532 -0.37797 -0.37229 -0.36687 -0.35403 -0.35184 -0.34673 -0.32634 -0.32545 -0.32042 -0.31473 -0.30199 -0.29511 -0.29504 -0.28938 -0.28147 -0.28119 -0.27408 -0.26679 -0.25864 -0.23082 -0.20115 -0.04827 -0.00015 0.01854 0.04804 0.07884 0.08119 0.08892 0.09752 0.10643 0.11180 0.11501 0.12469 0.13449 0.14563 0.14983 0.15359 0.15372 0.16148 0.16256 0.16894 0.17520 0.17746 0.18032 0.18531 0.19239 0.19667 0.19815 0.20862 0.21079 0.21984 0.22142 0.22870 0.23671 0.23870 0.24410 0.25444 0.26203 0.26372 0.27621 0.27827 0.28395 0.29866 0.30456 0.30571 0.31552 0.31828 0.32023 0.33543 0.35249 0.36478 0.36639 0.37914 0.38059 0.38774 0.41293 0.42457 0.43942 0.44481 0.44977 0.47751 0.48764 0.49231 0.49826 0.49982 0.50711 0.51892 0.54586 0.55817 0.56607 0.59045 0.59766 0.63901 0.65683 0.71060 0.72851 0.73402 0.78847 0.83424 0.83640 0.86128 0.87550 0.89279 0.90802 0.91770 0.93844 0.95855 0.96267 0.97270 0.97661 1.00162 1.00900 1.01587 1.04277 1.06028 1.06189 1.08398 1.09149 1.09448 1.11171 1.11861 1.14248 1.15906 1.16181 1.16786 1.18552 1.21631 1.22338 1.25109 1.30784 1.37252 1.40825 1.52312 1.64178 1.73125 5.11170 5.13901 5.19215 7.31385 22.38704 22.47479 22.53219 22.54203 22.57476 22.61018 22.63565 22.64276 22.66285 22.67601 22.68577 41.50314 41.53482 191.53925 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 36 S O O 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 H H H H H -0.037697 -0.259890 -0.246293 -0.377428 -0.371574 -0.377675 -0.352551 -0.392797 -0.356581 -0.287518 -0.695550 0.265307 -0.447981 -0.682295 0.194854 0.194890 0.190506 0.190471 0.195130 0.195129 0.188502 0.188538 0.213397 0.213457 0.195280 0.195256 0.227516 0.227423 0.209912 0.216022 0.209915 0.261169 0.261181 0.274089 0.273511 0.104375 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 S O O C C C C C C C C C C C 0.066678 -0.259890 -0.246293 0.012317 0.009403 0.012584 0.024490 0.034057 0.033956 0.167420 -0.059701 0.265307 0.074368 -0.134694 0.00000 -7.73603238e-01 4.29939122e-02 5.30283817e-03 2.03487201e+02 -2.45208618e+00 1.28005096e+02 7.32570316e-03 1.04355891e-01 1.01921810e+02 -0.0001 0.0012 0.0024 3.9794 5.1944 16.3756 18.0611 27.8555 29.6361 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9377 27.7086 29.6093 41.8442 48.8960 71.7465 76.4893 89.6100 106.4190 136.1776 136.5540 149.5713 162.8149 178.4363 185.9212 216.1197 230.7752 256.4823 307.0292 348.3983 416.3092 467.8421 497.1659 554.9031 637.1518 722.4554 728.6972 730.1180 752.5032 780.0359 792.1131 820.4987 859.1323 878.6844 891.2496 937.3303 937.9779 979.1867 995.7312 1010.3117 1022.8662 1048.1573 1077.3156 1079.6135 1087.0110 1091.6769 1126.4968 1136.6729 1138.0564 1150.2878 1188.1774 1220.8212 1223.4386 1257.5151 1258.4283 1264.0887 1271.0050 1276.7911 1283.8232 1295.6245 1297.8952 1302.9999 1335.7621 1343.9317 1355.6272 1358.7541 1376.0803 1391.4510 1445.3082 1460.6418 1462.3356 1463.5546 1467.6421 1469.6181 1475.2020 1477.8732 1481.1584 1487.1920 1490.2483 1634.7163 2440.9270 2951.9095 2953.7972 2956.9448 2963.9116 2969.3871 2973.0406 2986.3690 2991.0393 2994.4323 3001.5324 3003.7487 3006.4025 3023.0036 3037.6647 3047.5262 3050.1312 3054.3772 3069.4494 3071.8801 3076.1974 3126.6215 3.0895 2.5996 5.1790 2.0416 4.4607 2.3267 4.8604 2.0511 2.3012 4.7085 1.9039 2.1074 5.0349 1.0641 2.8601 3.9966 1.1299 9.3527 3.4772 4.1159 3.2274 3.5081 3.5706 2.7316 7.4511 1.0616 4.2126 1.0800 1.1075 1.2636 1.1622 1.4364 1.2071 4.1920 2.1005 1.1996 4.3481 1.5227 4.5343 1.1142 3.6228 3.2040 2.4430 2.2653 2.4688 3.3126 2.9626 1.4303 2.1081 1.4493 1.6534 1.2866 1.3825 1.2930 1.2441 1.3017 1.1418 1.1143 1.0560 1.1149 1.0993 1.3230 1.3999 1.6192 1.6243 1.6353 1.6110 1.2184 1.0874 1.0937 1.0738 1.0738 1.0684 1.0818 1.0779 1.0421 1.0804 1.0874 1.0969 9.6109 1.0385 1.0590 1.0589 1.0592 1.0592 1.0587 1.0365 1.0969 1.0599 1.0992 1.0572 1.0601 1.1021 1.1041 1.1043 1.1046 1.0568 1.0996 1.1007 1.0993 1.1079 1.1094 0.0006 0.0012 0.0027 0.0021 0.0063 0.0071 0.0168 0.0097 0.0154 0.0514 0.0209 0.0278 0.0786 0.0200 0.0582 0.1100 0.0355 0.3625 0.1931 0.2944 0.3296 0.4524 0.5200 0.4956 1.7822 0.3265 1.3179 0.3392 0.3695 0.4530 0.4297 0.5697 0.5250 1.9069 0.9831 0.6210 2.2539 0.8602 2.6488 0.6701 2.2332 2.0739 1.6705 1.5557 1.7187 2.3260 2.2150 1.0888 1.6087 1.1298 1.3753 1.1298 1.2192 1.2047 1.1608 1.2255 1.0867 1.0702 1.0255 1.1027 1.0910 1.3234 1.4717 1.7230 1.7587 1.7788 1.7973 1.3898 1.3384 1.3747 1.3529 1.3551 1.3559 1.3766 1.3821 1.3410 1.3964 1.4170 1.4352 15.1321 3.6456 5.4368 5.4434 5.4566 5.4821 5.5002 5.3979 5.7639 5.5865 5.8070 5.6118 5.6353 5.8692 5.9447 6.0038 6.0441 5.7927 6.0440 6.1098 6.1118 6.1773 6.3899 0.0386 2.1949 0.0541 0.1565 0.4255 0.2666 0.4347 0.6046 0.2732 3.3803 1.0157 0.1337 0.0790 36.5507 5.5132 8.5343 0.0003 0.6373 9.8129 4.1107 3.8419 1.4908 1.6860 1.2827 14.0424 14.5207 11.7336 0.1541 4.4888 13.2584 0.4839 7.3463 0.5034 4.8643 10.2883 0.9451 43.8404 0.1480 3.0957 0.0545 4.4006 0.9892 0.7932 9.3168 72.9727 37.0263 6.9720 100.3353 262.4142 1.3072 0.0001 10.3162 0.1363 48.2850 0.0347 4.7387 0.2458 0.3014 0.5026 0.1145 0.0678 0.0274 15.9116 103.2232 1.7071 0.7480 2.0512 11.4820 24.7624 7.8016 0.0440 0.0525 0.5339 0.0282 2.9320 12.4855 0.4118 2.9935 33.5232 181.0805 36.9521 0.2211 1.7015 0.1656 17.3904 152.3697 36.7393 0.0657 17.6126 0.4551 38.4128 14.2760 1.3396 0.0035 74.4295 49.5570 13.8922 2.3468 88.8980 54.1579 84.7733 15.6305 16 8 8 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 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 -0.16 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 -0.14 0.00 0.00 0.11 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 0.20 0.03 -0.02 -0.09 -0.03 0.02 -0.09 -0.03 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