Gaussian 09 GINC-KIMIK2029 CBGUSER 000139823 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,2,3,4,5,6,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:32O1CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s5;s5;s6;s6;s6;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31622.inp" -scrdir="/scratch/" chk=000139823.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 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 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 3 4 5 13 4 6 14 7 8 9 10 11 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.214 1.5114 1.4473 1.4928 1.0832 1.4473 1.4727 1.0826 1.5353 1.5354 1.5353 1.5535 1.5538 1.5535 1.0963 1.0957 1.0962 1.0958 1.0965 1.0969 1.0959 1.0963 1.0946 1.096 1.0955 1.0961 1.0951 1.0954 1.0972 1.0957 1.0962 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 2 2 4 4 6 1 1 2 2 2 7 7 8 3 3 3 10 10 11 5 5 5 15 15 16 5 5 5 18 18 19 5 5 5 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 2 2 2 2 2 3 3 3 3 3 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 12 12 12 5 13 5 13 13 6 14 6 14 14 2 3 7 8 9 8 9 9 10 11 12 11 12 12 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 118.6824 119.067 121.9349 115.8231 112.7958 117.4444 118.9297 123.231 115.6746 112.9158 132.626 132.6476 109.6954 109.2278 109.4888 109.4725 109.4679 109.4746 110.5456 112.0079 111.3184 107.5908 107.5898 107.5919 111.1027 111.3289 111.2975 107.8766 107.3135 107.737 112.7083 111.84 110.4313 108.0361 106.6493 106.8696 111.1162 110.7702 112.7199 107.4358 107.6257 106.9218 110.7605 111.4707 110.9846 108.079 107.4458 107.9432 112.4829 111.7256 110.2631 109.1181 106.5666 106.377 110.7724 111.0009 112.2898 107.6263 107.7689 107.1748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 13 5 13 3 3 3 4 4 4 13 13 13 6 14 2 2 2 4 4 4 14 14 14 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 4 4 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 12 12 12 12 12 12 12 12 12 6 14 6 14 1 1 7 8 9 7 8 9 7 8 9 1 1 10 11 12 10 11 12 10 11 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -134.1995 7.8322 9.8349 151.8666 129.3222 -14.6579 173.3224 -66.6884 53.1778 -117.7982 2.191 122.0573 27.1587 147.1479 -92.9859 20.1183 -126.129 171.3967 -68.6299 51.8787 -119.896 0.0774 120.586 27.1709 147.1442 -92.3471 58.3238 178.5833 -61.2023 -61.516 58.7435 178.9579 178.4811 -61.2594 58.955 61.8629 -60.0956 -178.9719 -178.0109 60.0306 -58.8457 -58.0121 -179.9706 61.1531 56.9375 176.2783 -63.9668 -63.346 55.9947 175.7497 176.6524 -64.0068 55.7481 58.4591 178.8384 -60.8022 -64.1323 56.247 176.6064 -179.7982 -59.4189 60.9405 59.3445 -63.7807 178.1432 -178.9705 57.9043 -60.1718 -63.306 173.5688 55.4926 55.8456 175.3516 -64.7012 -65.4148 54.0912 174.0384 178.9201 -61.574 58.3733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 6111 LenP2D= 21020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.14D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00243 0.00257 0.00293 0.00305 0.00314 0.00321 0.00933 0.01413 0.01931 0.02412 0.03041 0.04687 0.04778 0.04832 0.05084 0.05153 0.05234 0.05310 0.05407 0.05430 0.05440 0.05467 0.05475 0.05482 0.05503 0.05524 0.05532 0.05556 0.05598 0.07139 0.10689 0.11472 0.13902 0.14202 0.14567 0.14744 0.14799 0.15871 0.15968 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16042 0.16065 0.16114 0.16195 0.16587 0.22935 0.24503 0.27284 0.27399 0.27802 0.28441 0.28907 0.28973 0.29046 0.30997 0.33233 0.34009 0.34033 0.34078 0.34099 0.34103 0.34111 0.34115 0.34128 0.34143 0.34150 0.34155 0.34161 0.34179 0.34226 0.34259 0.34278 0.34307 0.34571 0.35545 0.35780 0.36041 0.37905 0.97929 RFO step: Lambda=-9.01444878D-07. 1 2 3 0.00177374 0.00000225 0.00000000 0.00000602 0.00000579 0.00000579 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 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 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 2.35261 3.02923 2.82781 2.92537 2.08385 2.82816 2.92382 2.08395 2.93619 2.93183 2.93323 2.93659 2.93166 2.93304 2.08844 2.09057 2.09084 2.08965 2.08980 2.08901 2.09068 2.09094 2.08984 2.08846 2.09055 2.09092 2.08973 2.08975 2.08915 2.09094 2.09096 2.08997 2.16106 1.98851 2.17201 1.99585 1.96078 2.16329 1.98619 2.17689 1.99397 1.95890 2.57622 2.57657 1.87714 1.95201 1.89842 1.90445 1.91988 1.91166 1.87691 1.95338 1.89688 1.90345 1.92036 1.91256 1.93536 1.92975 1.93971 1.89027 1.88393 1.88294 1.95269 1.94661 1.91583 1.89110 1.87288 1.88188 1.93912 1.93024 1.93831 1.88316 1.88526 1.88571 1.93525 1.93003 1.93991 1.88999 1.88381 1.88295 1.95378 1.94501 1.91626 1.89106 1.87313 1.88177 1.93886 1.93222 1.93707 1.88252 1.88522 1.88588 -2.35379 0.13684 0.14095 2.63158 1.19575 -1.33039 -2.76850 -0.67776 1.43593 -1.52565 0.56509 2.67878 1.01108 3.10182 -1.06768 1.19944 -1.32782 -2.78484 -0.69467 1.41999 -1.53881 0.55136 2.66602 0.99896 3.08913 -1.07939 1.07158 -3.11463 -1.02401 -1.04914 1.04784 3.13846 3.13654 -1.04967 1.04095 1.12455 -0.99686 -3.08145 -3.08401 1.07777 -1.00682 -0.98145 -3.10286 1.09574 1.04689 3.13773 -1.05196 -1.00490 1.08593 -3.10375 -3.09804 -1.00721 1.08630 1.07283 -3.11362 -1.02267 -1.04883 1.04791 3.13886 3.13608 -1.05037 1.04058 1.12712 -0.99389 -3.07759 -3.08152 1.08066 -1.00305 -0.97845 -3.09946 1.10002 1.03362 3.12478 -1.06418 -1.01728 1.07389 -3.11508 -3.11004 -1.01887 1.07535 -0.00003 0.00017 0.00001 0.00007 -0.00002 -0.00009 0.00026 -0.00003 0.00000 -0.00003 -0.00007 -0.00004 0.00001 -0.00005 -0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00001 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00005 0.00002 -0.00004 -0.00010 0.00011 -0.00009 0.00012 -0.00001 -0.00003 -0.00006 -0.00001 0.00003 -0.00005 -0.00004 0.00004 0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00006 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00005 -0.00006 -0.00006 0.00009 0.00004 0.00004 0.00002 0.00003 -0.00004 -0.00006 -0.00005 0.00003 0.00000 0.00002 0.00008 0.00004 0.00005 0.00005 0.00006 -0.00006 -0.00006 -0.00005 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00034 0.00083 -0.00031 0.00059 0.00023 -0.00006 0.00083 -0.00007 -0.00006 0.00001 -0.00022 -0.00024 -0.00026 0.00012 0.00006 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00004 0.00003 0.00008 0.00008 -0.00006 0.00010 -0.00010 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00007 -0.00018 0.00076 -0.00036 -0.00069 0.00083 -0.00067 0.00163 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-0.00107 0.00072 0.00071 0.00083 0.00126 0.00125 0.00137 0.00069 0.00068 0.00080 2.35288 3.03049 2.82730 2.92618 2.08387 2.82779 2.92528 2.08375 2.93611 2.93177 2.93284 2.93641 2.93164 2.93298 2.08840 2.09062 2.09082 2.08954 2.08974 2.08890 2.09063 2.09093 2.08982 2.08845 2.09060 2.09078 2.08976 2.08967 2.08902 2.09090 2.09094 2.08996 2.16042 1.98903 2.17160 1.99756 1.96020 2.16171 1.98789 2.17506 1.99726 1.95819 2.57628 2.57579 1.87674 1.95203 1.89786 1.90450 1.92018 1.91223 1.87663 1.95342 1.89646 1.90370 1.92046 1.91287 1.93550 1.92980 1.93964 1.89005 1.88405 1.88292 1.95266 1.94616 1.91582 1.89108 1.87306 1.88225 1.93910 1.93026 1.93821 1.88328 1.88502 1.88593 1.93506 1.92976 1.94011 1.89004 1.88400 1.88297 1.95360 1.94487 1.91669 1.89092 1.87310 1.88185 1.93881 1.93203 1.93725 1.88264 1.88506 1.88598 -2.35607 0.13345 0.13736 2.62688 1.19705 -1.33028 -2.76878 -0.67822 1.43582 -1.52686 0.56370 2.67775 1.01173 3.10229 -1.06685 1.20041 -1.32815 -2.78310 -0.69278 1.42201 -1.53925 0.55107 2.66585 1.00101 3.09134 -1.07707 1.07129 -3.11508 -1.02450 -1.04925 1.04757 3.13815 3.13552 -1.05085 1.03973 1.12332 -0.99772 -3.08247 -3.08568 1.07646 -1.00829 -0.98238 -3.10343 1.09501 1.04647 3.13745 -1.05200 -1.00470 1.08629 -3.10317 -3.09843 -1.00744 1.08629 1.07133 -3.11536 -1.02443 -1.05035 1.04615 3.13708 3.13396 -1.05272 1.03821 1.12562 -0.99496 -3.07896 -3.08319 1.07942 -1.00458 -0.97965 -3.10023 1.09896 1.03434 3.12550 -1.06335 -1.01603 1.07514 -3.11371 -3.10935 -1.01819 1.07615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000040 0.008006 0.001774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.949291e-06 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 1 2 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 3 4 5 13 4 6 14 7 8 9 10 11 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.2449 1.603 1.4964 1.548 1.1027 1.4966 1.5472 1.1028 1.5538 1.5515 1.5522 1.554 1.5514 1.5521 1.1052 1.1063 1.1064 1.1058 1.1059 1.1055 1.1063 1.1065 1.1059 1.1052 1.1063 1.1065 1.1058 1.1058 1.1055 1.1065 1.1065 1.106 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 5 2 2 4 4 6 1 1 2 2 2 7 7 8 3 3 3 10 10 11 5 5 5 15 15 16 5 5 5 18 18 19 5 5 5 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 2 2 2 2 2 3 3 3 3 3 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 12 12 12 5 13 5 13 13 6 14 6 14 14 2 3 7 8 9 8 9 9 10 11 12 11 12 12 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 123.8197 113.9331 124.4469 114.3535 112.3443 123.9471 113.8005 124.7266 114.246 112.2366 147.6065 147.6267 107.5519 111.8418 108.7713 109.117 110.0013 109.5302 107.5392 111.9205 108.6832 109.0594 110.0286 109.5818 110.888 110.5664 111.1372 108.3045 107.9414 107.8846 111.8806 111.5326 109.7692 108.3518 107.308 107.824 111.1033 110.5947 111.0569 107.8972 108.0176 108.0431 110.8816 110.5825 111.1486 108.2887 107.9345 107.8853 111.9434 111.4411 109.7934 108.35 107.3222 107.8174 111.0885 110.7078 110.9862 107.8607 108.0151 108.0532 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 5 13 13 5 13 3 3 3 4 4 4 13 13 13 6 14 2 2 2 4 4 4 14 14 14 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 4 4 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 12 12 12 12 12 12 12 12 6 14 6 14 1 1 7 8 9 7 8 9 7 8 9 1 1 10 11 12 10 11 12 10 11 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -134.8623 7.8401 8.0757 150.7782 68.5115 -76.2255 -158.6235 -38.8329 82.2726 -87.4131 32.3774 153.483 57.9304 177.7209 -61.1735 68.7229 -76.0787 -159.5598 -39.8016 81.3594 -88.1675 31.5908 152.7518 57.2361 176.9943 -61.8447 61.3971 -178.4552 -58.6716 -60.1111 60.0367 179.8203 179.7106 -60.1416 59.642 64.432 -57.1158 -176.5538 -176.7006 61.7516 -57.6864 -56.2329 -177.7807 62.7813 59.9825 179.7784 -60.2727 -57.5767 62.2192 -177.832 -177.5046 -57.7087 62.2401 61.4686 -178.3971 -58.5946 -60.0934 60.0409 179.8435 179.6842 -60.1816 59.621 64.5791 -56.9456 -176.3332 -176.5582 61.9171 -57.4705 -56.0611 -177.5858 63.0267 59.2218 179.037 -60.9731 -58.286 61.5292 -178.4809 -178.192 -58.3769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:7,8,9,10,11,12,2,3,4,5,6,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:32O1CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s5;s5;s6;s6;s6;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438899 0.000000 2.439091 1.511394 0.000000 1.213997 1.447305 1.447297 0.000000 3.632484 1.492813 2.584293 2.570770 0.000000 3.117030 2.550445 1.472677 2.568955 3.775999 0.000000 4.388889 2.476014 3.890856 3.599901 1.535341 4.901206 0.000000 3.758432 2.468970 3.123789 2.773369 1.535450 4.559504 2.507309 0.000000 4.795546 2.472812 3.001280 3.628562 1.535274 3.910805 2.507095 2.507288 0.000000 4.119632 3.891254 2.487551 3.638547 4.934454 1.553487 6.232491 5.453597 4.823975 0.000000 2.772029 3.168098 2.509549 2.857328 4.627269 1.553752 5.478161 5.398780 5.112625 2.507271 0.000000 4.317847 2.995304 2.499135 3.654491 3.935900 1.553517 4.821465 5.089003 3.661855 2.507066 2.507313 0.000000 2.752803 1.083190 2.246853 2.152617 2.157498 2.746783 2.534290 3.373274 3.020197 4.265473 3.003289 2.848906 0.000000 3.205885 2.244828 1.082575 2.150420 2.779453 2.140631 4.271962 2.972930 2.861639 2.545621 3.408153 3.041964 3.152235 0.000000 4.050697 2.726160 4.198021 3.525870 2.184282 5.231936 1.096271 2.773494 3.473196 6.617219 5.538581 5.359894 2.687500 4.705003 0.000000 5.343883 3.438631 4.744598 4.506709 2.186694 5.823152 1.095713 2.754203 2.774331 7.063916 6.517399 5.680212 3.605906 4.942231 1.771964 0.000000 4.786426 2.751822 4.153474 4.057299 2.186665 4.873121 1.096195 3.474901 2.755426 6.283453 5.377087 4.489672 2.410738 4.666089 1.765991 1.770329 0.000000 3.770334 2.769045 2.850309 2.739607 2.203927 4.292309 3.484807 1.095756 2.769311 4.900699 5.267845 5.003943 3.819570 2.372520 3.796743 3.766630 4.350672 0.000000 3.361266 2.742511 3.500362 2.674082 2.193751 4.929460 2.772576 1.096487 3.479278 5.890845 5.486254 5.632317 3.533530 3.547252 2.587679 3.108741 3.790308 1.773968 0.000000 4.833508 3.427608 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0.90820 0.16070 0.55529 -0.27244 -0.33970 0.15636 -0.33319 0.12088 -0.22323 -0.10839 -0.15509 -0.31989 0.37612 0.79358 -0.92187 -0.08497 0.04019 -0.36113 -0.02693 -1.05381 0.08485 -0.57389 0.32468 0.44142 -0.18431 0.71740 0.08567 0.28180 -0.11936 -0.08614 1.01822 -0.79198 -0.09523 0.18107 -0.34744 -0.00621 -0.44425 -0.43763 0.31115 -0.12539 -0.70553 -0.16352 -0.11706 0.12809 -0.20764 -0.20334 0.11090 0.07036 0.18283 0.34100 -0.68283 -0.47721 0.51244 -0.28821 -0.52663 0.40055 0.25862 0.21605 0.10866 0.45224 0.03980 -1.05083 -0.66413 0.10098 -0.77924 0.40741 -0.14937 -0.19530 -0.34495 1.03182 0.85961 -0.71272 1.25286 0.34961 -0.93019 -0.07665 0.99711 -1.21050 0.36427 -0.84272 -0.32047 -0.01459 0.14542 0.15832 -0.03237 0.04610 -0.01685 0.03206 0.05373 0.00022 -0.09957 0.03581 -0.04877 -0.00983 -0.04288 -0.07796 -0.00231 -0.00026 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13249 0.85913 0.97907 0.84967 1.19043 1.09073 1.10425 0.36826 0.21410 0.36008 1.17413 0.81396 0.73945 0.49127 0.88335 0.91484 0.91145 0.06145 0.10196 0.19230 1.17411 0.81396 0.73856 0.50715 0.89648 0.91566 0.90706 0.04825 0.10999 0.18227 1.17442 0.81373 0.78768 0.36367 0.88167 0.85276 0.80727 0.08936 0.08319 0.08401 1.17432 0.81399 0.73202 0.44639 0.85841 0.86782 0.86889 0.01290 -0.02404 -0.08103 1.17434 0.81396 0.73095 0.45851 0.86517 0.85720 0.86279 -0.01110 -0.01262 -0.06037 1.17424 0.81422 0.72642 0.70613 0.90268 0.92747 0.88900 0.20490 0.23655 0.17176 1.17423 0.81421 0.72589 0.71473 0.91808 0.91203 0.89229 0.23604 0.20603 0.17771 1.17423 0.81423 0.72594 0.69251 0.92485 0.87538 0.92008 0.21561 0.14627 0.24267 1.17426 0.81421 0.72638 0.70665 0.89970 0.92163 0.88959 0.20356 0.23172 0.17994 1.17423 0.81423 0.72450 0.71265 0.90874 0.90753 0.90175 0.23167 0.16951 0.21534 1.17425 0.81424 0.72624 0.69616 0.92542 0.87866 0.90774 0.21528 0.17411 0.21381 0.51848 0.20608 0.51676 0.22785 0.51418 0.25842 0.51473 0.26806 0.51548 0.27204 0.51728 0.26164 0.51452 0.25055 0.51508 0.26334 0.51671 0.26106 0.51510 0.27091 0.51731 0.26842 0.51467 0.25947 0.51509 0.26791 0.51592 0.27498 0.51687 0.26201 0.51250 0.24157 0.51556 0.27573 0.51679 0.26070 0.51393 0.26409 0.51726 0.26878 0.7339 -2.8996 0.3214 3.0082 -73.0553 -85.3019 -74.2883 2.3207 0.2181 1.0375 4.4932 -7.7534 3.2602 2.3207 0.2181 1.0375 -0.4335 0.1498 1.2171 4.3928 4.4496 -0.0671 -0.4771 6.4638 3.7265 -1.3083 -1900.5044 -806.5099 -439.6302 -5.9645 16.6767 12.1801 7.5306 -3.6453 0.3541 -445.2184 -409.2665 -196.8260 4.3689 -2.6846 -3.2912 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 0 148.1171 AuxInfo=1/0/N:7,8,9,10,11,12,2,3,4,5,6,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:32O1CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s5;s5;s6;s6;s6;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.633485 0.000000 2.633800 1.603000 0.000000 1.244946 1.496411 1.496599 0.000000 3.628977 1.548039 2.779991 2.693751 0.000000 3.634180 2.780920 1.547221 2.696642 4.087785 0.000000 4.007463 2.502268 4.012949 3.427743 1.553767 5.273858 0.000000 3.782236 2.567203 3.156661 3.070163 1.551456 4.640342 2.529850 0.000000 5.006684 2.520352 3.471173 3.911923 1.552196 4.419075 2.544276 2.535044 0.000000 4.024080 4.016035 2.501574 3.437703 5.270855 1.553978 6.488514 5.470949 5.734309 0.000000 3.784347 3.166805 2.567645 3.072858 4.653341 1.551368 5.490375 5.530371 5.045950 2.529046 0.000000 5.007179 3.461748 2.518218 3.909325 4.409626 1.552096 5.729347 5.024909 4.184130 2.544792 2.535696 0.000000 3.185769 1.102725 2.284686 2.194576 2.215937 2.931733 2.750216 3.538882 2.799907 4.345125 2.811906 3.503139 0.000000 3.184077 2.283090 1.102780 2.193498 2.926952 2.213913 4.336214 2.793600 3.512904 2.742115 3.538059 2.801346 3.167957 0.000000 3.432081 2.759698 4.153417 3.195912 2.204550 5.481159 1.105156 2.781711 3.514196 6.538512 5.623955 6.200773 3.101837 4.513171 0.000000 4.968685 3.480255 4.908864 4.419524 2.201302 6.208809 1.106283 2.776680 2.795220 7.409251 6.527032 6.521014 3.772147 5.062559 1.792540 0.000000 4.410746 2.741160 4.342679 3.801667 2.208667 5.368724 1.106426 3.506445 2.799913 6.714501 5.310027 5.761608 2.525312 4.869879 1.788543 1.788808 0.000000 4.105333 2.879932 2.920025 3.282631 2.215517 4.282630 3.511260 1.105795 2.772530 4.951553 5.426627 4.512113 3.898928 2.214955 3.819186 3.786062 4.383473 0.000000 3.152759 2.816978 3.299043 2.790814 2.211201 4.845007 2.804652 1.105873 3.512485 5.486534 5.651734 5.527043 3.831689 3.004224 2.600948 3.160093 3.824471 1.793260 0.000000 4.769055 3.519616 4.232704 4.133946 2.188433 5.681363 2.744102 1.105459 2.793663 6.535256 6.560758 5.919835 4.377273 3.820032 3.094098 2.528808 3.768674 1.781061 1.787007 0.000000 5.365530 2.774168 3.861794 4.268601 2.206784 4.544500 2.782323 3.509380 1.106339 6.003992 4.868978 4.225054 2.597961 4.160708 3.803929 3.125209 2.581028 3.811643 4.380703 3.795763 0.000000 5.816293 3.494093 4.458352 4.807700 2.200421 5.478928 2.812447 2.764881 1.106476 6.732657 6.151175 5.178278 3.818567 4.346008 3.826133 2.608990 3.177823 3.073569 3.800279 2.566102 1.789037 0.000000 5.215884 2.775675 3.194624 4.032181 2.205863 3.954515 3.516209 2.808807 1.105897 5.172114 4.830060 3.456876 3.156306 3.040984 4.376412 3.822486 3.810592 2.591794 3.816812 3.195074 1.789936 1.790336 0.000000 3.454410 4.161826 2.759649 3.210039 5.482966 2.204659 6.542558 5.609993 6.209512 1.105163 2.780477 3.514521 4.528804 3.092207 6.405783 7.506607 6.802480 5.218814 5.407828 6.703439 6.504551 7.200960 5.795039 0.000000 4.985632 4.912135 3.479616 4.429136 6.206650 2.201687 7.412227 6.507427 6.526304 1.106274 2.775963 2.796444 5.072184 3.765106 7.505816 8.349477 7.536831 5.964078 6.573429 7.558929 6.681405 7.546632 5.907243 1.792359 0.000000 4.427641 4.341317 2.740159 3.810798 5.358419 2.209030 6.705561 5.282128 5.759530 1.106468 3.505970 2.800594 4.873153 2.516071 6.789826 7.523779 7.076814 4.579971 5.332826 6.287389 6.198167 6.659385 5.073228 1.788504 1.788843 0.000000 4.101611 2.931834 2.882922 3.282304 4.302668 2.216257 4.978833 5.435814 4.540510 3.511157 1.105836 2.773060 2.233278 3.903842 5.239628 5.993226 4.614821 5.472768 5.676534 6.379711 4.155718 5.633562 4.474399 3.818936 3.785122 4.384073 0.000000 3.155000 3.312562 2.815178 2.794154 4.859920 2.209950 5.508002 5.653815 5.548346 2.803581 1.105847 3.512146 3.029303 3.826358 5.424432 6.594426 5.362867 5.669666 5.564106 6.712127 5.431356 6.630193 5.472086 2.599269 3.160255 3.823062 1.793252 0.000000 4.772986 4.242024 3.519813 4.137355 5.693647 2.188721 6.556061 6.558134 5.940871 2.741643 1.105530 2.796978 3.837622 4.375550 6.718726 7.580053 6.318461 6.366373 6.707359 7.584154 5.695190 7.044514 5.622750 3.090139 2.526174 3.766986 1.781314 1.786968 0.000000 5.362463 3.838764 2.765431 4.259942 4.514437 2.206613 5.977466 4.827103 4.202067 2.788407 3.510030 1.106477 4.137866 2.592227 6.476297 6.652310 6.179027 4.107607 5.391664 5.650562 4.474784 5.066520 3.281619 3.808295 3.135338 2.587713 3.810000 4.379795 3.801768 0.000000 5.822042 4.455729 3.493087 4.809731 5.474687 2.201783 6.736541 6.130589 5.182236 2.809016 2.772912 1.106486 4.346991 3.815967 7.200986 7.549296 6.673484 5.601770 6.609512 7.023528 5.097386 6.165522 4.447561 3.824300 2.605891 3.170920 3.082920 3.807338 2.577632 1.788743 0.000000 5.211506 3.185846 2.778134 4.027551 3.953383 2.204929 5.173251 4.823500 3.467448 3.516309 2.803434 1.105965 3.024011 3.169069 5.791528 5.911229 5.077299 4.463489 5.463908 5.618070 3.311016 4.459142 2.834462 4.375999 3.820793 3.813952 2.585500 3.811200 3.191020 1.790075 1.790515 0.000000 1.3160497 0.6045836 0.5129381 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 6066 LenP2D= 20669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.78D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.207289995131 -505.353449230399 -0.146159235268 -505.540485230507 -0.187036000108 -504.969722599036 0.570762631471 -505.529929301092 -0.560206702056 -505.596345067299 -0.066415766207 -505.596537052138 -0.000191984838 -505.596638999099 -0.000101946961 -505.596643745337 -0.000004746238 -505.596913307822 -0.000269562486 -505.596913787585 -0.000000479762 -505.596913731444 0.000000056141 -505.596913816390 -0.000000084946 -505.596913830255 -0.000000013865 -505.596913830630 -0.000000000375 -505.596913830657 -0.000000000027 -505.596913830666 -0.000000000009 -505.596913831 17 5.039894804959e+02 -2.736217290923e+03 9.460971455611e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.88743125e-01 -1.14078749e+00 1.26437588e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 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 -0.009525201 0.077563363 -0.001104269 0.049447782 -0.007017172 -0.012997150 -0.010863729 -0.021218713 0.043678647 -0.020227190 -0.004529594 -0.025746731 0.017029925 -0.012774303 0.009276866 -0.053202102 -0.006132906 -0.013626813 0.001020571 0.002399174 -0.002386748 0.009840564 -0.000486825 0.004689350 0.007254363 -0.007367530 -0.000825245 0.004663195 0.002931383 -0.000522088 -0.007104436 -0.004246314 0.000024154 0.003811731 -0.000346667 0.004501033 -0.006897086 -0.000045620 -0.009594453 0.011315128 -0.013679341 0.005579485 0.000652338 0.006458636 -0.001534280 0.005661518 -0.002014742 0.002233221 -0.002321202 -0.004416401 -0.004940777 -0.004935676 -0.000812175 0.004815725 -0.000657459 0.005630532 -0.002672237 0.005904320 -0.002522639 0.002437093 -0.002552348 -0.003310875 -0.004955250 0.006445063 -0.002773862 0.001139712 -0.004249097 0.000909669 0.004757552 -0.001464350 0.005764452 0.003317780 -0.004815890 -0.001481294 -0.002959363 0.002628735 -0.005854905 0.004087077 0.004381426 0.003257484 -0.003946239 0.002222656 0.004960710 0.001897677 -0.004614315 -0.005119400 -0.002161164 0.003183959 -0.005165006 0.003402369 -0.006194236 -0.000125598 -0.000628754 0.004161043 0.001566484 -0.005236180 0.077563363 0.013539725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -505.644277945411 -505.644290509472 -0.000012564061 -505.644289414253 0.000001095219 -505.644290688428 -0.000001274175 -505.644290725294 -0.000000036866 -505.644290726364 -0.000000001070 -505.644290726529 -0.000000000166 -505.644290726531 -0.000000000002 -505.644290726537 -0.000000000005 -505.644290727 9 5.029055733307e+02 -2.680114101384e+03 9.186961624970e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770834 -9.991833 -9.926231 -9.926198 -9.913556 -9.913480 -9.885976 -9.885955 -9.885943 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0.809025 0.873354 0.879673 0.911950 0.939722 0.949488 0.961162 0.969669 0.972295 1.027643 1.028258 1.051472 1.076612 1.093576 1.100693 1.103604 1.108211 1.116405 1.133053 1.145627 1.146415 1.157636 1.174231 1.192610 1.237988 1.278273 1.289470 1.302520 1.326490 1.337817 1.371549 1.472493 1.676831 22.406876 22.527117 22.552006 22.627504 22.632813 22.638966 22.654931 22.655259 22.665777 22.688783 22.697995 41.519445 29.117133 15.954715 15.961101 15.961097 15.955932 15.955112 15.956401 15.955726 15.956987 15.956350 15.956406 15.956414 2.716615 1.484744 1.345670 1.430305 1.309598 1.331232 1.336208 1.342236 1.408212 1.418006 1.212654 1.312842 1.064147 1.729067 1.035949 1.032644 1.395445 1.002992 1.149173 1.211328 1.006938 1.108990 1.038668 1.466309 1.218072 1.056656 1.123344 1.216568 1.512474 1.241874 1.272193 1.333100 1.284996 1.489613 2.170550 2.033951 1.124323 1.261210 1.230122 1.098183 1.214724 1.263720 1.044926 1.084683 1.074108 1.137506 1.176712 1.205963 1.104008 1.270346 0.987542 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0.33008 0.90167 0.46953 0.18122 -0.37494 0.42577 0.00434 -0.03234 -0.06131 0.04217 -0.05766 -0.01720 0.08389 -0.01771 -0.02681 0.10825 -0.02496 0.01663 -0.00246 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13258 0.85909 0.98600 0.84483 1.19564 1.06360 1.09542 0.40463 0.20231 0.37165 1.17430 0.81404 0.72840 0.56937 0.85311 0.89251 0.88746 0.02863 0.10846 0.17330 1.17430 0.81404 0.72841 0.56928 0.85595 0.88822 0.88915 0.03724 0.09105 0.17946 1.17455 0.81388 0.78060 0.38847 0.84849 0.87489 0.75654 0.15846 0.04963 0.14756 1.17442 0.81402 0.72942 0.48987 0.83215 0.85778 0.86172 0.02134 -0.02973 -0.04093 1.17442 0.81402 0.72938 0.49040 0.83413 0.85710 0.86077 0.01855 -0.03166 -0.03659 1.17427 0.81425 0.72481 0.70933 0.89109 0.91088 0.89751 0.18522 0.21309 0.19651 1.17425 0.81426 0.72318 0.71957 0.91624 0.92303 0.86708 0.22200 0.23895 0.14425 1.17428 0.81425 0.72482 0.70599 0.91859 0.86402 0.91529 0.23033 0.13614 0.22819 1.17427 0.81425 0.72481 0.70944 0.88877 0.92186 0.88866 0.18147 0.23532 0.17837 1.17425 0.81426 0.72316 0.71953 0.91506 0.91693 0.87435 0.22041 0.22609 0.15841 1.17428 0.81425 0.72481 0.70592 0.91908 0.86051 0.91824 0.23003 0.13263 0.23204 0.50895 0.25595 0.50900 0.25657 0.50978 0.25395 0.51065 0.27964 0.51149 0.28215 0.51255 0.28131 0.51059 0.25339 0.51048 0.27504 0.51142 0.28164 0.51027 0.27653 0.51108 0.26787 0.50978 0.25440 0.51065 0.27943 0.51147 0.28221 0.51250 0.28130 0.51058 0.25343 0.51045 0.27517 0.51139 0.28173 0.51025 0.27640 0.51106 0.26830 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O 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 -0.155763 -0.229579 -0.227107 0.006929 0.289940 0.289489 -0.716948 -0.742813 -0.711897 -0.717222 -0.742446 -0.711788 0.235102 0.234439 0.236265 0.209719 0.206362 0.206142 0.236023 0.214482 0.206936 0.213198 0.221047 0.235818 0.209915 0.206323 0.206201 0.235989 0.214379 0.206878 0.213351 0.220638 0.00000 4.67092595e-02 -1.27029374e+00 -1.62459996e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1187 -3.2288 -0.4129 3.2572 -71.8225 -87.1511 -74.6181 0.4228 0.8070 -1.6702 6.0414 -9.2872 3.2458 0.4228 0.8070 -1.6702 -3.7654 -4.9055 -2.9859 -1.2389 3.8961 -0.9383 -0.8382 3.8212 -3.2531 1.3179 -2096.1225 -880.9820 -456.1470 -32.1312 64.5376 -29.5048 -31.6734 32.9487 -19.6309 -489.8040 -449.8631 -208.1162 -3.8935 18.0959 -8.8298 0 -505.6442907 3.514E-9 1.083E-4 4.4916238,-6.9048071,2.4131833,0.3143642,0.5999746,-1.2417307 C01 [X(C11H20O1)] 0.0467093 -1.2702937 -0.16246 @ -0.000021272 -0.000027768 -0.000008968 -0.000082261 0.000201471 -0.000462212 0.000366994 0.000187912 0.000605634 -0.000060472 -0.000144151 -0.000048029 0.000117718 -0.000127752 0.000150420 -0.000349489 -0.000089067 -0.000196731 -0.000046565 0.000067150 -0.000018548 0.000033650 0.000025097 0.000011728 -0.000022781 0.000059928 -0.000000777 0.000087080 0.000019967 0.000061046 -0.000009339 0.000009272 0.000021359 0.000043564 0.000029507 0.000026345 0.000068699 -0.000084156 0.000010531 -0.000104908 -0.000106005 -0.000049312 0.000003803 -0.000019234 -0.000003605 0.000010792 0.000011940 -0.000000533 0.000002378 -0.000009246 0.000011322 0.000024511 0.000027665 -0.000009949 -0.000014193 -0.000009240 -0.000024524 -0.000035103 0.000000687 -0.000022508 -0.000006902 -0.000004616 0.000019361 -0.000005732 0.000003056 -0.000010707 -0.000011665 0.000022667 -0.000016736 -0.000002466 -0.000018582 -0.000007428 -0.000003030 -0.000005964 -0.000007136 -0.000017437 -0.000000370 -0.000031653 -0.000001593 -0.000013556 -0.000005008 -0.000013536 -0.000021919 0.000007228 0.000038418 0.000013131 -0.000028702 0.000002862 0.000010293 -0.000003016 0.000005314 0.000002396 0.000004295 0.000002963 -0.000010513 0.000026812 148.1171 AuxInfo=1/0/N:7,8,9,10,11,12,2,3,4,5,6,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:32O1CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s5;s5;s6;s6;s6;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000139823 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,2,3,4,5,6,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:32O1CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s5;s5;s6;s6;s6;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32218.inp" -scrdir="/scratch/" chk=000139823-Freq.chk nprocshared=4 mem=7GB #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 000139823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 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 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000698 0.000119 0.058346 0.023066 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.336573e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 752.8680639094 160 368 160 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:7,8,9,10,11,12,2,3,4,5,6,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:32O1CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s5;s5;s6;s6;s6;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.633485 0.000000 2.633801 1.602999 0.000000 1.244946 1.496411 1.496599 0.000000 3.628977 1.548039 2.779991 2.693751 0.000000 3.634180 2.780920 1.547220 2.696642 4.087785 0.000000 4.007463 2.502268 4.012948 3.427743 1.553767 5.273858 0.000000 3.782236 2.567203 3.156661 3.070163 1.551456 4.640343 2.529851 0.000000 5.006684 2.520352 3.471173 3.911923 1.552196 4.419076 2.544275 2.535043 0.000000 4.024080 4.016034 2.501574 3.437702 5.270855 1.553977 6.488513 5.470949 5.734309 0.000000 3.784347 3.166806 2.567645 3.072858 4.653342 1.551368 5.490375 5.530372 5.045951 2.529045 0.000000 5.007180 3.461748 2.518217 3.909325 4.409626 1.552097 5.729347 5.024909 4.184130 2.544792 2.535696 0.000000 3.185769 1.102726 2.284686 2.194576 2.215938 2.931734 2.750216 3.538883 2.799906 4.345125 2.811906 3.503139 0.000000 3.184076 2.283089 1.102780 2.193498 2.926952 2.213913 4.336214 2.793600 3.512904 2.742115 3.538059 2.801346 3.167957 0.000000 3.432081 2.759699 4.153418 3.195912 2.204550 5.481160 1.105157 2.781712 3.514196 6.538513 5.623955 6.200774 3.101837 4.513172 0.000000 4.968685 3.480255 4.908864 4.419524 2.201303 6.208810 1.106283 2.776680 2.795220 7.409251 6.527033 6.521014 3.772147 5.062559 1.792540 0.000000 4.410745 2.741160 4.342678 3.801667 2.208667 5.368723 1.106425 3.506445 2.799913 6.714500 5.310027 5.761608 2.525311 4.869878 1.788543 1.788808 0.000000 4.105333 2.879933 2.920026 3.282631 2.215517 4.282631 3.511260 1.105795 2.772530 4.951553 5.426627 4.512113 3.898929 2.214955 3.819187 3.786063 4.383473 0.000000 3.152758 2.816978 3.299043 2.790814 2.211201 4.845007 2.804652 1.105874 3.512485 5.486533 5.651735 5.527043 3.831689 3.004224 2.600948 3.160093 3.824471 1.793260 0.000000 4.769055 3.519616 4.232704 4.133946 2.188433 5.681364 2.744102 1.105459 2.793663 6.535256 6.560758 5.919835 4.377273 3.820032 3.094098 2.528808 3.768674 1.781061 1.787008 0.000000 5.365529 2.774168 3.861794 4.268601 2.206784 4.544500 2.782323 3.509380 1.106340 6.003992 4.868978 4.225055 2.597961 4.160708 3.803929 3.125209 2.581027 3.811643 4.380703 3.795763 0.000000 5.816293 3.494094 4.458352 4.807700 2.200421 5.478928 2.812448 2.764882 1.106476 6.732657 6.151176 5.178278 3.818567 4.346009 3.826134 2.608990 3.177824 3.073570 3.800280 2.566102 1.789037 0.000000 5.215884 2.775675 3.194623 4.032181 2.205863 3.954516 3.516209 2.808807 1.105898 5.172113 4.830061 3.456876 3.156306 3.040984 4.376413 3.822486 3.810592 2.591794 3.816812 3.195074 1.789937 1.790337 0.000000 3.454410 4.161826 2.759650 3.210039 5.482966 2.204660 6.542558 5.609994 6.209512 1.105163 2.780478 3.514521 4.528805 3.092207 6.405784 7.506607 6.802480 5.218815 5.407828 6.703440 6.504551 7.200961 5.795039 0.000000 4.985632 4.912134 3.479616 4.429136 6.206649 2.201687 7.412226 6.507427 6.526304 1.106274 2.775963 2.796444 5.072184 3.765106 7.505816 8.349477 7.536830 5.964078 6.573429 7.558929 6.681405 7.546632 5.907242 1.792360 0.000000 4.427642 4.341317 2.740159 3.810798 5.358419 2.209031 6.705561 5.282128 5.759530 1.106469 3.505971 2.800594 4.873153 2.516071 6.789827 7.523779 7.076814 4.579971 5.332826 6.287389 6.198167 6.659385 5.073227 1.788505 1.788843 0.000000 4.101611 2.931834 2.882921 3.282304 4.302669 2.216257 4.978832 5.435814 4.540511 3.511157 1.105837 2.773061 2.233278 3.903842 5.239628 5.993226 4.614820 5.472768 5.676534 6.379711 4.155718 5.633562 4.474399 3.818937 3.785123 4.384074 0.000000 3.155000 3.312562 2.815178 2.794154 4.859920 2.209950 5.508002 5.653815 5.548346 2.803580 1.105847 3.512146 3.029303 3.826357 5.424433 6.594426 5.362866 5.669666 5.564106 6.712127 5.431356 6.630193 5.472085 2.599270 3.160254 3.823063 1.793252 0.000000 4.772986 4.242023 3.519812 4.137354 5.693647 2.188719 6.556060 6.558134 5.940870 2.741642 1.105530 2.796977 3.837622 4.375549 6.718726 7.580053 6.318460 6.366373 6.707359 7.584153 5.695189 7.044513 5.622749 3.090139 2.526174 3.766986 1.781314 1.786968 0.000000 5.362464 3.838763 2.765431 4.259942 4.514437 2.206614 5.977466 4.827104 4.202067 2.788407 3.510030 1.106477 4.137867 2.592228 6.476298 6.652310 6.179026 4.107608 5.391664 5.650562 4.474784 5.066519 3.281619 3.808296 3.135339 2.587713 3.810000 4.379795 3.801767 0.000000 5.822042 4.455729 3.493087 4.809731 5.474687 2.201784 6.736542 6.130589 5.182237 2.809016 2.772912 1.106486 4.346992 3.815968 7.200987 7.549296 6.673484 5.601771 6.609513 7.023528 5.097386 6.165522 4.447561 3.824301 2.605891 3.170920 3.082920 3.807338 2.577631 1.788743 0.000000 5.211506 3.185846 2.778133 4.027551 3.953383 2.204930 5.173250 4.823500 3.467448 3.516309 2.803434 1.105965 3.024011 3.169070 5.791529 5.911229 5.077298 4.463489 5.463908 5.618070 3.311016 4.459142 2.834462 4.376000 3.820794 3.813952 2.585500 3.811200 3.191019 1.790075 1.790515 0.000000 C11H20O 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 0 148.1171 AuxInfo=1/0/N:7,8,9,10,11,12,2,3,4,5,6,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:32O1CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s5;s5;s6;s6;s6;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3160497 0.6045836 0.5129381 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 6066 LenP2D= 20669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.78D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.279787683517 -505.414807765371 -0.135020081853 -505.565654615066 -0.150846849695 -504.746533847639 0.819120767427 -505.547199996814 -0.800666149175 -505.643875794675 -0.096675797861 -505.644003857112 -0.000128062437 -505.644122291514 -0.000118434402 -505.644127926308 -0.000005634794 -505.644231065655 -0.000103139346 -505.644231254836 -0.000000189181 -505.644231244222 0.000000010614 -505.644231268065 -0.000000023843 -505.644231275389 -0.000000007324 -505.644231275436 -0.000000000047 -505.644231275460 -0.000000000025 -505.644231275 16 5.029058583022e+02 -2.680114408291e+03 9.186962548041e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 939524096 MDV= 856472851 LenX= 856472851 LenY= 856446810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049449. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.36D-15 1.01D-09 XBig12= 1.41D+02 4.74D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.36D-15 1.01D-09 XBig12= 7.30D+01 2.60D+00. 96 vectors produced by pass 2 Test12= 5.36D-15 1.01D-09 XBig12= 1.70D-01 4.15D-02. 96 vectors produced by pass 3 Test12= 5.36D-15 1.01D-09 XBig12= 2.39D-05 6.02D-04. 41 vectors produced by pass 4 Test12= 5.36D-15 1.01D-09 XBig12= 1.76D-09 5.77D-06. 3 vectors produced by pass 5 Test12= 5.36D-15 1.01D-09 XBig12= 7.58D-14 3.19D-08. 1 vectors produced by pass 6 Test12= 5.36D-15 1.01D-09 XBig12= 8.32D-17 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 429 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.709 0.016 120.150 -3.721 0.017 103.858 192.380 0.090 217.985 -8.829 0.068 173.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1551.600S 2017-07-15T04:47:55.000+02:00 -18.77084 -9.99183 -9.92622 -9.92619 -9.91355 -9.91349 -9.88597 -9.88595 -9.88594 -9.88588 -9.88315 -9.88303 -0.95728 -0.79934 -0.74166 -0.71636 -0.62115 -0.61961 -0.61714 -0.61685 -0.56841 -0.52388 -0.48218 -0.45432 -0.43138 -0.40815 -0.39705 -0.39485 -0.38888 -0.38557 -0.36452 -0.36072 -0.34896 -0.34141 -0.33969 -0.33453 -0.33008 -0.32054 -0.31914 -0.30484 -0.29974 -0.29206 -0.29071 -0.28887 -0.28368 -0.24867 -0.18441 -0.07406 0.05819 0.07070 0.09120 0.09199 0.10450 0.11213 0.11521 0.11743 0.12080 0.12738 0.13351 0.13504 0.14532 0.14942 0.15230 0.15706 0.16626 0.16755 0.17283 0.17811 0.18556 0.18953 0.19435 0.20752 0.21547 0.22152 0.22477 0.23283 0.23539 0.25176 0.25635 0.25700 0.28006 0.28308 0.28735 0.29028 0.29576 0.31000 0.32032 0.32372 0.33668 0.34212 0.35958 0.38015 0.38434 0.38753 0.39120 0.40033 0.41672 0.42604 0.44162 0.44850 0.46317 0.46881 0.47941 0.48010 0.50123 0.50628 0.55835 0.56454 0.57892 0.60491 0.64092 0.70212 0.70426 0.74704 0.78358 0.80903 0.87342 0.87967 0.91196 0.93974 0.94949 0.96113 0.96967 0.97230 1.02765 1.02827 1.05148 1.07660 1.09357 1.10071 1.10361 1.10822 1.11640 1.13303 1.14563 1.14642 1.15763 1.17425 1.19261 1.23799 1.27830 1.28946 1.30251 1.32650 1.33782 1.37157 1.47254 1.67684 22.40688 22.52712 22.55201 22.62751 22.63281 22.63897 22.65493 22.65526 22.66578 22.68879 22.69800 41.51944 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O 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 -0.155790 -0.229267 -0.227303 0.006905 0.290062 0.289457 -0.717052 -0.742861 -0.712080 -0.717249 -0.742238 -0.711752 0.235050 0.234476 0.236279 0.209750 0.206387 0.206116 0.236015 0.214485 0.206981 0.213218 0.221067 0.235820 0.209921 0.206327 0.206147 0.235956 0.214339 0.206868 0.213337 0.220630 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.155790 0.005782 0.007173 0.006905 0.290062 0.289457 -0.064636 -0.086245 -0.070814 -0.065182 -0.085796 -0.070916 0.00000 -2.01308096e-03 -1.28138860e+00 -3.74587936e-04 1.34709055e+02 1.57628375e-02 1.20150094e+02 -3.72132693e+00 1.72842383e-02 1.03857740e+02 -12.7292 -11.7867 -0.0006 -0.0005 0.0005 9.7421 33.4485 49.0073 80.8531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3246 48.9397 80.8529 106.0635 134.5087 194.4766 203.1189 223.8366 245.2549 251.3859 258.4078 265.4065 274.2314 276.0073 311.9481 333.4959 372.2167 376.8790 378.0394 411.7697 439.8266 453.9063 474.2657 678.6299 698.2307 750.3268 764.2094 851.4691 873.4407 922.4772 923.4709 925.4109 926.8988 941.2877 942.3584 983.6861 993.8076 1016.4828 1028.5748 1035.7894 1043.7155 1072.8095 1092.1551 1174.1323 1186.3467 1222.9296 1223.3344 1245.0987 1263.8604 1275.5765 1302.5300 1374.1014 1375.6815 1375.9733 1376.2248 1402.0225 1403.0733 1458.1833 1459.0270 1461.6459 1465.6799 1466.2225 1467.2347 1480.2136 1480.6118 1484.7324 1485.9678 1493.8318 1495.3883 1776.6409 2967.2157 2967.6820 2970.1782 2970.3681 2975.7498 2975.8621 3047.9826 3056.2338 3061.8203 3062.2132 3065.4205 3065.6773 3067.9538 3068.3401 3071.9191 3072.6979 3073.3187 3073.4160 3078.2879 3078.7698 2.6735 3.7678 3.2312 5.3785 2.9929 1.2364 1.0474 1.9289 1.9246 1.3181 1.0672 1.6452 1.1215 1.2372 2.4916 2.3405 2.8288 2.3049 2.4051 2.7293 2.3200 3.0080 2.3921 5.3048 3.3169 4.6666 4.9186 2.5108 2.4178 1.6651 1.6948 1.6934 1.7280 1.2055 1.2041 1.2765 1.5782 1.5377 1.4092 1.7381 1.4152 1.8413 1.9641 1.7829 1.9673 3.1532 3.1444 3.0172 3.0368 1.8426 2.0883 1.2004 1.2038 1.1992 1.2017 1.2071 1.2092 1.0500 1.0501 1.0487 1.0481 1.0481 1.0474 1.0551 1.0551 1.0536 1.0539 1.0593 1.0621 12.5676 1.0347 1.0347 1.0349 1.0349 1.0357 1.0358 1.0853 1.0859 1.1000 1.0997 1.0991 1.0994 1.0994 1.0984 1.0981 1.0982 1.0997 1.0996 1.0996 1.0993 0.0017 0.0053 0.0124 0.0356 0.0319 0.0276 0.0255 0.0569 0.0682 0.0491 0.0420 0.0683 0.0497 0.0555 0.1429 0.1534 0.2309 0.1929 0.2025 0.2726 0.2644 0.3651 0.3170 1.4394 0.9527 1.5479 1.6925 1.0725 1.0867 0.8349 0.8515 0.8544 0.8747 0.6293 0.6300 0.7278 0.9183 0.9361 0.8784 1.0987 0.9083 1.2486 1.3803 1.4482 1.6313 2.7784 2.7725 2.7559 2.8580 1.7664 2.0874 1.3354 1.3423 1.3377 1.3409 1.3980 1.4025 1.3154 1.3171 1.3200 1.3266 1.3276 1.3285 1.3621 1.3627 1.3684 1.3711 1.3928 1.3993 23.3723 5.3672 5.3690 5.3792 5.3797 5.4037 5.4046 5.9406 5.9762 6.0760 6.0757 6.0849 6.0879 6.0966 6.0930 6.1054 6.1088 6.1198 6.1196 6.1388 6.1394 0.0055 1.4955 0.3045 4.2503 0.7109 0.0146 0.0756 0.0031 0.0683 0.0085 0.0073 0.0026 0.0042 0.0132 0.3302 0.3917 0.6258 0.0479 0.2152 0.0014 0.1504 4.2902 0.2541 7.0439 3.1990 1.3145 0.5097 0.9835 28.1825 0.2606 0.8681 1.5381 1.7774 0.1393 0.1951 7.5355 47.5254 6.9998 0.1790 38.2603 5.9028 11.7528 0.7827 2.5639 10.5136 6.1674 0.4513 105.5779 7.1959 15.5725 6.8214 3.6174 34.2420 16.5219 39.0596 18.3799 1.2682 0.4287 0.0321 0.7859 0.2887 0.7074 0.4522 13.7109 13.0290 21.9752 8.4099 32.0537 5.4893 229.2845 14.5413 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