Gaussian 09 GINC-KIMIK2020 CBGUSER 000201892 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.12929999999994 0 1 AuxInfo=1/0/N:15,16,10,8,9,6,7,11,13,14,12,4,5,2,3,1/E:(1,2)(4,5)(6,7)/CRV:9.3,10.3,14.1,15.1/rA:34OO1O1NNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4s5;s1;s2s5s12;s1s3s5;s12;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16303.inp" -scrdir="/scratch/" chk=000201892.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000201892 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 15 15 15 16 16 16 12 14 13 14 6 7 11 11 13 14 8 17 18 9 19 20 10 21 22 10 23 24 25 26 27 28 13 15 16 29 30 31 32 33 34 1.4874 1.3883 1.2019 1.1989 1.4968 1.4958 1.4811 1.4985 1.4262 1.4324 1.5368 1.111 1.1167 1.5378 1.1137 1.1114 1.5335 1.1054 1.1088 1.5336 1.1087 1.1052 1.1058 1.1063 1.118 1.1173 1.5578 1.5112 1.5112 1.1004 1.0987 1.1002 1.1003 1.099 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 12 6 6 7 11 11 13 4 4 4 8 8 17 4 4 4 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 4 4 4 5 5 27 1 1 1 13 13 15 2 2 5 1 1 3 12 12 12 29 29 30 12 12 12 32 32 33 1 4 4 4 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 7 11 11 13 14 14 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 5 27 28 27 28 28 13 15 16 15 16 16 5 12 12 3 5 5 29 30 31 30 31 31 32 33 34 33 34 34 111.3639 113.2652 112.8454 113.2256 123.1613 121.578 111.4849 109.7737 112.358 107.6881 109.9586 109.6091 107.3727 109.7096 107.887 112.3212 109.5211 109.8504 107.4782 111.2144 109.5116 109.3642 110.6275 109.6824 106.3138 111.224 109.3548 109.5339 109.5827 110.5989 106.4234 110.0022 110.1208 110.2016 110.1147 110.2209 106.1151 107.3319 112.9821 113.9236 106.6158 106.7447 108.7907 103.3223 106.4872 106.6635 111.5699 111.8939 115.831 125.2566 129.2435 105.4413 122.4828 108.0522 129.3994 111.9021 111.6053 111.044 107.7512 106.3732 107.9184 111.0423 111.5388 112.0055 107.8086 106.3514 107.8449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 14 14 14 12 12 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 13 13 13 14 14 14 11 11 14 14 11 11 13 13 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 15 15 16 16 1 1 1 13 13 13 16 16 16 1 1 1 13 13 13 15 15 15 1 1 1 1 1 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 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 15 16 3 5 8 17 18 8 17 18 9 19 20 9 19 20 5 27 28 5 27 28 4 27 28 4 27 28 2 12 2 12 1 3 1 3 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 2 5 2 5 2 5 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 0.1811 -117.4702 118.2725 179.0839 -3.6064 57.5456 -65.1436 176.8189 -172.1438 65.167 -52.8705 -57.543 -176.7913 64.9362 172.3377 53.0894 -65.1831 106.1319 -136.6271 -11.8131 -123.5375 -6.2965 118.5175 84.1485 -37.1814 -153.3372 -72.0846 166.5855 50.4297 18.5336 -164.0385 176.8809 -5.6913 164.7154 -18.2217 5.9736 -176.9634 -55.9275 -178.5068 65.3628 68.1706 -54.4087 -170.5392 -174.0156 63.4051 -52.7253 55.9925 -65.1729 178.5575 174.232 53.0667 -63.2029 -67.9423 170.8923 54.6227 55.7492 177.2912 -65.9784 177.6825 -60.7754 55.9549 -65.3547 56.1873 172.9177 -55.788 -177.3337 65.9281 65.2438 -56.3019 -173.0401 -177.7366 60.7177 -56.0205 -179.4301 3.282 -65.3995 117.3127 66.1922 -111.0957 58.4676 179.3085 -60.2318 -53.582 67.2589 -172.2815 176.8608 -62.2984 58.1613 62.3085 -177.4177 -56.4306 174.6121 -65.114 55.873 -55.9874 64.2865 -174.7265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 44346 LenC2= 8111 LenP2D= 26779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.33D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00405 0.00501 0.00520 0.00551 0.00588 0.00619 0.00735 0.00844 0.00873 0.01343 0.02175 0.02593 0.02714 0.03983 0.04281 0.04382 0.04457 0.04895 0.04979 0.05237 0.05543 0.05746 0.05767 0.05812 0.05908 0.05920 0.06058 0.06394 0.06678 0.06906 0.07164 0.07932 0.07952 0.07980 0.08312 0.08884 0.08963 0.09080 0.09427 0.10048 0.11975 0.12322 0.13140 0.14582 0.15283 0.15832 0.15999 0.16006 0.16007 0.16047 0.16088 0.16359 0.18968 0.20107 0.21349 0.22098 0.23827 0.24702 0.25160 0.25683 0.26467 0.27518 0.28352 0.28482 0.28653 0.29915 0.30165 0.30920 0.31339 0.31889 0.32072 0.32138 0.32248 0.32288 0.32389 0.32519 0.32543 0.32740 0.32753 0.33031 0.33065 0.33100 0.33140 0.33645 0.33659 0.33707 0.33795 0.33829 0.34153 0.36949 0.39552 0.39722 0.45605 0.87205 1.04450 RFO step: Lambda=-1.09253570D-07. 1 2 0.00058062 0.00000022 0.00000073 0.00000072 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 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.86552 2.65953 2.37208 2.34456 2.79871 2.79857 2.73187 2.83649 2.64163 2.68139 2.91673 2.11678 2.08741 2.91608 2.08770 2.11730 2.92207 2.09182 2.09239 2.92112 2.09284 2.09182 2.09056 2.09848 2.09018 2.08769 2.92199 2.90177 2.90167 2.08474 2.08581 2.08422 2.08413 2.08596 2.08493 1.91076 2.00653 2.04821 2.04090 2.17629 2.13584 1.96490 1.93110 1.93784 1.89187 1.89664 1.92345 1.88244 1.93091 1.89287 1.93817 1.92590 1.89734 1.87809 1.93423 1.90675 1.89796 1.93237 1.91231 1.87907 1.93276 1.89799 1.90835 1.91055 1.93282 1.88029 1.92547 1.92722 1.90815 1.92798 1.90775 1.86618 1.97564 1.95422 1.94608 1.83032 1.84019 1.91041 1.79960 1.88799 1.88988 1.94364 1.94929 1.98244 2.21150 2.21315 1.85852 2.17715 1.89045 2.21558 1.93918 1.90973 1.91757 1.89562 1.89596 1.90534 1.91795 1.91059 1.93987 1.90470 1.89494 1.89530 -0.00123 -2.06142 2.06626 3.12948 -0.01714 0.96917 -1.13836 3.08012 -2.81018 1.36547 -0.69923 -0.97179 -3.08627 1.13672 2.80479 0.69031 -1.36988 1.94560 -2.27307 -0.12589 -1.84631 0.21820 2.36538 1.53829 -0.59686 -2.61312 -1.47526 2.67277 0.65652 0.08146 -3.05611 3.10599 -0.03158 3.05912 -0.08764 0.03149 -3.11528 -0.94614 -3.07989 1.15688 1.18571 -0.94804 -2.99446 -3.03825 1.11119 -0.93523 0.95071 -1.14926 3.08513 3.04552 0.94555 -1.10324 -1.18189 3.00132 0.95253 0.96381 3.09998 -1.13465 3.08255 -1.06447 0.98409 -1.13066 1.00551 3.05406 -0.96570 -3.10142 1.13301 1.12676 -1.00896 -3.05771 -3.08578 1.06169 -0.98707 -3.11833 0.01924 -1.09754 2.04003 1.13932 -2.00630 0.98455 3.07758 -1.11400 -0.98116 1.11187 -3.07971 3.08308 -1.10708 0.98452 1.12296 -3.06865 -0.97503 3.09269 -1.09891 0.99470 -0.97450 1.11708 -3.07249 -0.00010 0.00004 0.00000 -0.00005 0.00004 0.00000 0.00005 0.00005 -0.00003 -0.00010 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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0.00004 -0.00007 0.00003 -0.00002 0.00007 -0.00004 0.00003 -0.00008 0.00005 0.00001 0.00001 0.00009 -0.00006 -0.00001 -0.00004 0.00005 0.00005 -0.00007 0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00014 0.00039 0.00014 -0.00016 -0.00017 -0.00010 0.00003 0.00005 0.00009 -0.00004 0.00008 -0.00018 -0.00006 0.00010 -0.00004 -0.00016 -0.00006 0.00022 0.00003 -0.00003 -0.00004 0.00001 -0.00004 0.00006 -0.00005 -0.00011 0.00005 0.00006 0.00001 0.00004 -0.00002 -0.00001 0.00013 -0.00013 0.00017 0.00020 0.00008 0.00004 -0.00081 -0.00093 -0.00097 -0.00023 -0.00030 -0.00034 0.00081 0.00075 0.00070 0.00086 0.00083 0.00109 -0.00019 -0.00022 0.00004 0.00003 -0.00026 0.00000 -0.00029 -0.00058 -0.00033 0.00033 -0.00003 0.00062 0.00026 0.00000 0.00031 -0.00028 0.00003 -0.00007 -0.00005 -0.00001 0.00009 0.00011 0.00015 0.00008 0.00010 0.00014 0.00024 0.00022 0.00019 0.00028 0.00026 0.00023 0.00034 0.00031 0.00028 -0.00005 -0.00007 -0.00009 -0.00004 -0.00006 -0.00008 -0.00006 -0.00008 -0.00010 -0.00009 -0.00006 -0.00005 -0.00012 -0.00009 -0.00008 -0.00011 -0.00008 -0.00006 -0.00051 -0.00014 -0.00046 -0.00009 -0.00066 -0.00030 0.00059 0.00061 0.00065 0.00056 0.00057 0.00061 0.00063 0.00064 0.00068 -0.00072 -0.00075 -0.00074 -0.00059 -0.00062 -0.00061 -0.00073 -0.00076 -0.00075 2.86516 2.65965 2.37208 2.34453 2.79888 2.79860 2.73199 2.83661 2.64159 2.68111 2.91675 2.11675 2.08745 2.91609 2.08775 2.11724 2.92201 2.09181 2.09238 2.92111 2.09280 2.09181 2.09055 2.09845 2.09024 2.08767 2.92189 2.90186 2.90172 2.08473 2.08578 2.08419 2.08409 2.08592 2.08489 1.91080 2.00631 2.04796 2.04073 2.17626 2.13585 1.96495 1.93117 1.93792 1.89177 1.89666 1.92334 1.88249 1.93084 1.89290 1.93815 1.92597 1.89730 1.87812 1.93414 1.90680 1.89796 1.93238 1.91240 1.87901 1.93275 1.89794 1.90841 1.91060 1.93275 1.88031 1.92550 1.92719 1.90817 1.92796 1.90776 1.86617 1.97550 1.95461 1.94622 1.83016 1.84002 1.91031 1.79963 1.88803 1.88996 1.94360 1.94937 1.98226 2.21144 2.21325 1.85848 2.17699 1.89039 2.21580 1.93921 1.90970 1.91753 1.89564 1.89592 1.90540 1.91790 1.91048 1.93992 1.90476 1.89495 1.89534 -0.00125 -2.06143 2.06638 3.12935 -0.01697 0.96937 -1.13828 3.08016 -2.81099 1.36454 -0.70020 -0.97202 -3.08657 1.13638 2.80561 0.69105 -1.36918 1.94646 -2.27224 -0.12481 -1.84650 0.21798 2.36542 1.53832 -0.59712 -2.61312 -1.47555 2.67219 0.65619 0.08180 -3.05614 3.10662 -0.03132 3.05913 -0.08733 0.03121 -3.11525 -0.94621 -3.07994 1.15687 1.18580 -0.94793 -2.99431 -3.03817 1.11129 -0.93509 0.95095 -1.14905 3.08532 3.04580 0.94581 -1.10301 -1.18156 3.00163 0.95281 0.96376 3.09991 -1.13474 3.08251 -1.06453 0.98400 -1.13072 1.00543 3.05396 -0.96579 -3.10148 1.13296 1.12665 -1.00905 -3.05779 -3.08588 1.06161 -0.98713 -3.11883 0.01910 -1.09800 2.03993 1.13866 -2.00659 0.98515 3.07819 -1.11336 -0.98060 1.11245 -3.07911 3.08371 -1.10643 0.98520 1.12223 -3.06940 -0.97577 3.09209 -1.09954 0.99409 -0.97523 1.11632 -3.07323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000017 0.002477 0.000581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.591025e-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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 15 15 15 16 16 16 12 14 13 14 6 7 11 11 13 14 8 17 18 9 19 20 10 21 22 10 23 24 25 26 27 28 13 15 16 29 30 31 32 33 34 1.5164 1.4074 1.2553 1.2407 1.481 1.4809 1.4456 1.501 1.3979 1.4189 1.5435 1.1202 1.1046 1.5431 1.1048 1.1204 1.5463 1.1069 1.1072 1.5458 1.1075 1.1069 1.1063 1.1105 1.1061 1.1048 1.5462 1.5356 1.5355 1.1032 1.1038 1.1029 1.1029 1.1038 1.1033 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A66 A67 12 6 6 7 11 11 13 4 4 4 8 8 17 4 4 4 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 4 4 4 5 5 27 1 1 1 13 13 15 2 2 5 1 1 3 12 12 12 29 29 30 12 12 12 32 32 33 1 4 4 4 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 7 11 11 13 14 14 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 5 27 28 27 28 28 13 15 16 15 16 16 5 12 12 3 5 5 29 30 31 30 31 31 32 33 34 33 34 34 109.4788 114.9657 117.354 116.9351 124.6921 122.3745 112.5802 110.644 111.0299 108.3961 108.6696 110.2058 107.8561 110.6329 108.4534 111.049 110.3459 108.7096 107.6064 110.8229 109.2489 108.745 110.7167 109.5673 107.663 110.7392 108.7466 109.3406 109.4667 110.7423 107.7326 110.3212 110.4215 109.3292 110.465 109.3063 106.9245 113.1958 111.9687 111.5024 104.8695 105.4354 109.4583 103.1092 108.1736 108.2819 111.3623 111.6863 113.5853 126.7096 126.8044 106.4855 124.7413 108.3148 126.9432 111.1067 109.4197 109.8686 108.6113 108.6303 109.1679 109.8906 109.4688 111.1466 109.1312 108.572 108.5927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 14 14 14 12 12 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 13 13 13 14 14 14 11 11 14 14 11 11 13 13 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 15 15 16 16 1 1 1 13 13 13 16 16 16 1 1 1 13 13 13 15 15 1 1 1 1 1 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 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 15 16 3 5 8 17 18 8 17 18 9 19 20 9 19 20 5 27 28 5 27 28 4 27 28 4 27 28 2 12 2 12 1 3 1 3 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 2 5 2 5 2 5 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -0.0704 -118.1108 118.3877 179.3058 -0.9822 55.5292 -65.2235 176.478 -161.0116 78.2357 -40.0628 -55.6792 -176.8305 65.1293 160.7029 39.5516 -78.4886 111.4746 -130.2373 -7.2132 -105.7859 12.5022 135.5264 88.1377 -34.1978 -149.7206 -84.5259 153.1385 37.6158 4.6676 -175.102 177.9602 -1.8095 175.2748 -5.0214 1.804 -178.4922 -54.2101 -176.4649 66.2842 67.936 -54.3188 -171.5697 -174.0789 63.6663 -53.5846 54.4715 -65.848 176.7651 174.4954 54.1759 -63.211 -67.7175 171.963 54.5761 55.2224 177.6158 -65.0108 176.6172 -60.9895 56.384 -64.782 57.6113 174.9847 -55.3304 -177.6982 64.9166 64.5589 -57.8089 -175.1941 -176.8019 60.8303 -56.5549 -178.6669 1.1025 -62.8845 116.8849 65.2784 -114.9522 56.4107 176.3323 -63.8277 -56.2161 63.7056 -176.4545 176.6475 -63.4309 56.4091 64.3407 -175.8205 -55.865 177.198 -62.9632 56.9923 -55.8349 64.004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85921 0.95323 0.90772 1.16222 1.08487 1.17457 0.34382 0.25225 0.36377 1.13244 0.85921 0.97501 0.82769 1.17376 1.17107 1.06839 0.38250 0.35242 0.22958 1.13244 0.85921 0.97482 0.82770 1.17798 1.07905 1.15883 0.38627 0.27809 0.31645 1.15943 0.83085 0.83251 0.75201 0.97299 1.05522 0.97424 0.14919 0.22554 0.13237 1.15931 0.83088 0.83395 0.70393 1.02244 1.03717 0.99981 0.22651 0.20732 0.18693 1.17434 0.81419 0.73050 0.64520 0.91410 0.86601 0.84772 0.14541 0.14088 0.11234 1.17435 0.81422 0.73243 0.63597 0.86725 0.88655 0.87023 0.11084 0.14573 0.14355 1.17427 0.81424 0.72418 0.61834 0.88401 0.89635 0.88658 0.10149 0.14733 0.14662 1.17428 0.81424 0.72472 0.61598 0.89608 0.88597 0.88382 0.12568 0.15263 0.11641 1.17428 0.81428 0.72425 0.60722 0.88522 0.89537 0.88473 0.14590 0.14838 0.12233 1.17439 0.81425 0.73955 0.67900 0.74115 0.92574 0.92670 0.03046 0.18244 0.16511 1.17447 0.81382 0.75216 0.49131 0.91854 0.82127 0.78154 0.03792 -0.01092 0.02175 1.17451 0.81396 0.79240 0.24444 0.83779 0.80487 0.86169 0.08490 0.10241 0.10420 1.17444 0.81428 0.80045 0.12114 0.81115 0.83991 0.85381 0.13045 0.07846 0.13609 1.17419 0.81428 0.72697 0.69023 0.94165 0.87210 0.92397 0.23285 0.12479 0.19883 1.17419 0.81427 0.72725 0.68853 0.86311 0.94117 0.93298 0.12523 0.22716 0.20576 0.51522 0.29606 0.50956 0.22957 0.51325 0.25644 0.51520 0.29642 0.51425 0.28758 0.51145 0.28141 0.51153 0.28356 0.51449 0.28896 0.51587 0.26797 0.51438 0.29179 0.50471 0.24880 0.50698 0.24936 0.50933 0.25020 0.50789 0.25909 0.50835 0.24846 0.50845 0.24800 0.50777 0.25696 0.50993 0.25269 -1.0358 -1.2535 -1.2787 2.0686 -84.7189 -96.4186 -104.4750 -6.5234 -2.8651 -9.4980 10.4853 -1.2144 -9.2709 -6.5234 -2.8651 -9.4980 39.6662 2.6464 -15.3235 5.3442 -10.8574 -16.9419 -11.9442 5.1253 -11.4814 -11.4753 -3555.5698 -848.7006 -821.7468 115.3597 104.8173 133.2281 -123.1270 140.1698 -130.3875 -734.6392 -754.6833 -289.5426 -44.1409 41.8479 45.8170 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 0 208.12929999999994 AuxInfo=1/0/N:15,16,10,8,9,6,7,11,13,14,12,4,5,2,3,1/E:(1,2)(4,5)(6,7)/CRV:9.3,10.3,14.1,15.1/rA:34OO1O1NNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4s5;s1;s2s5s12;s1s3s5;s12;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.624936 0.000000 2.347357 4.695994 0.000000 4.424434 3.652893 3.563422 0.000000 2.291083 2.372241 2.380925 2.460131 0.000000 5.162402 5.092567 3.683580 1.481015 3.513775 0.000000 5.475217 3.714443 4.985232 1.480938 3.459666 2.497609 0.000000 5.927298 5.901801 4.652774 2.487476 4.576950 1.543469 2.952526 0.000000 6.203359 4.741240 5.752708 2.486962 4.532979 2.953508 1.543125 2.537847 0.000000 6.809938 5.980715 5.872343 2.916601 5.235245 2.543645 2.541668 1.546291 1.545791 0.000000 3.724209 3.012549 2.982755 1.445643 1.501004 2.500166 2.494521 3.804624 3.799994 4.353517 0.000000 1.516366 2.508408 3.586425 4.537424 2.360450 5.620793 5.230820 6.352781 6.002076 6.922602 3.822215 0.000000 2.398716 1.255251 3.536314 3.346884 1.397889 4.626739 3.887155 5.493697 4.874435 5.888737 2.568190 1.546249 0.000000 1.407364 3.552029 1.240688 3.302702 1.418928 3.906655 4.544291 4.859324 5.391248 5.834548 2.558748 2.388156 2.343222 0.000000 2.471793 3.148153 4.528824 5.100591 3.440466 6.157320 5.579800 6.544008 5.991607 6.975160 4.775360 1.535551 2.545306 3.433276 0.000000 2.473441 3.171511 4.539828 5.784181 3.427535 6.900857 6.437122 7.775029 7.357131 8.333503 4.820531 1.535499 2.550165 3.437060 2.569529 0.000000 6.050539 5.699867 4.432180 2.153787 4.226234 1.120151 2.830096 2.178055 3.408369 2.841420 2.946663 6.476543 5.357250 4.724646 7.127519 7.653697 0.000000 4.675178 5.342450 2.849630 2.108583 3.361867 1.104608 3.425738 2.186366 3.932320 3.502562 2.628045 5.409503 4.637376 3.368048 6.050158 6.642963 1.798248 0.000000 5.243556 2.843617 5.211404 2.109367 3.266977 3.426548 1.104763 3.934382 2.187967 3.502516 2.618029 4.706808 3.301758 4.521594 5.021961 5.806931 3.822709 4.211282 0.000000 6.342306 4.399879 5.645376 2.154172 4.178785 2.829757 1.120429 3.405465 2.178486 2.838081 2.942631 6.113735 4.679127 5.307259 6.593496 7.204268 2.703959 3.823546 1.795740 0.000000 6.698104 6.950717 5.158508 3.436812 5.458748 2.175805 3.952200 1.106941 3.506260 2.197116 4.642961 7.277593 6.479831 5.582802 7.498274 8.684466 2.462464 2.539557 4.981980 4.223941 0.000000 5.384613 5.746871 4.344022 2.777515 4.410008 2.169490 3.361695 1.107246 2.814768 2.182622 4.001507 5.856263 5.223159 4.496943 5.865792 7.341983 3.086233 2.466907 4.151446 4.081597 1.787481 0.000000 5.695160 4.491100 5.542757 2.773453 4.359029 3.357678 2.169385 2.811360 1.107484 2.181061 3.993549 5.455321 4.536749 5.084372 5.213941 6.877138 4.079895 4.142219 2.472648 3.087175 3.831522 2.634941 0.000000 7.114359 5.204443 6.803210 3.437282 5.395750 3.954863 2.176691 3.506646 1.106944 2.197004 4.637686 6.746105 5.563632 6.367061 6.656333 8.034139 4.229900 4.981761 2.539751 2.465996 4.361924 3.834051 1.788467 0.000000 7.494321 6.777008 6.646196 3.925042 6.119070 3.507146 3.505927 2.192857 2.192972 1.106277 5.370675 7.607076 6.688938 6.622731 7.467532 9.068380 3.845401 4.349346 4.350833 3.842727 2.550702 2.511761 2.511788 2.550268 0.000000 7.544941 6.496970 6.434912 3.321203 5.769280 2.822423 2.819069 2.181940 2.181205 1.110469 4.657199 7.652577 6.489738 6.459643 7.845710 8.990891 2.664400 3.844994 3.841414 2.658848 2.506737 3.095871 3.094699 2.507392 1.781079 0.000000 4.346718 2.673093 3.945716 2.123594 2.080506 3.313147 2.559921 4.577875 4.056794 4.829884 1.106076 4.115368 2.662742 3.367455 5.115768 4.891795 3.522076 3.623664 2.378741 2.761086 5.445179 4.874393 4.365723 4.683231 5.872251 4.994732 0.000000 3.989273 3.952650 2.664886 2.116876 2.087149 2.551567 3.330760 4.041685 4.581228 4.833117 1.104757 4.405518 3.358670 2.659963 5.504741 5.270537 2.783275 2.347318 3.636701 3.566038 4.669342 4.332589 4.855205 5.460272 5.869080 5.016429 1.804994 0.000000 2.698514 3.400562 4.316796 4.566713 3.379505 5.506853 5.031083 5.691204 5.221351 6.115695 4.541218 2.189750 2.777584 3.354913 1.103196 3.524110 6.538126 5.450603 4.615681 6.109563 6.631558 4.932666 4.356635 5.928557 6.521098 7.053512 5.026334 5.305340 0.000000 3.434471 2.959713 5.450636 5.497470 3.985259 6.698779 5.708037 7.058661 6.107181 7.269610 5.196291 2.168701 2.812339 4.287427 1.103764 2.844000 7.615127 6.742216 4.977615 6.685339 8.076777 6.443870 5.337081 6.609686 7.743175 8.108310 5.331660 6.044691 1.792363 0.000000 2.741104 4.180704 4.934342 6.039773 4.277175 6.981976 6.616279 7.323335 6.966625 7.860194 5.685444 2.173829 3.500015 3.961772 1.102921 2.795625 7.985333 6.754395 6.106660 7.641643 8.212992 6.556757 6.137061 7.659726 8.294382 8.770780 6.091540 6.306748 1.791892 1.798372 0.000000 2.747789 4.196419 4.951243 6.629162 4.270114 7.648851 7.353855 8.443350 8.169884 9.087562 5.726723 2.174028 3.503908 3.970595 2.791592 1.102872 8.461851 7.294548 6.765957 8.175083 9.311136 7.906389 7.599179 8.881427 9.760285 9.809371 5.907196 6.108474 3.793049 3.171421 2.563861 0.000000 3.435865 2.980628 5.457485 6.157256 3.969114 7.410644 6.576132 8.253803 7.498422 8.627847 5.233726 2.169343 2.812937 4.287991 2.849378 1.103841 8.124137 7.296078 5.794104 7.306445 9.228294 7.860802 7.028052 8.044064 9.352539 9.259617 5.101156 5.817179 3.860194 2.679597 3.185749 1.797986 0.000000 2.696922 3.445354 4.333338 5.789998 3.360085 6.843281 6.547205 7.894808 7.633069 8.529053 4.625692 2.190283 2.790512 3.359820 3.524262 1.103298 7.482474 6.518051 5.983990 7.191362 8.750368 7.578075 7.291141 8.341840 9.354090 9.085259 4.638993 4.887964 4.359853 3.858600 3.793167 1.791279 1.792299 0.000000 0.9565473 0.3161205 0.2822519 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 44346 LenC2= 8061 LenP2D= 26573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.28D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -763.763538588900 -763.880744232188 -0.117205643289 -764.002777144010 -0.122032911822 -763.236053228663 0.766723915347 -764.126939837900 -0.890886609237 -764.176049421363 -0.049109583464 -764.186235551130 -0.010186129767 -764.186595788910 -0.000360237780 -764.186610749507 -0.000014960597 -764.186614638040 -0.000003888533 -764.186663504284 -0.000048866244 -764.186663625636 -0.000000121352 -764.186663730562 -0.000000104926 -764.186663856951 -0.000000126388 -764.186663872518 -0.000000015567 -764.186663873007 -0.000000000489 -764.186663873056 -0.000000000048 -764.186663873101 -0.000000000045 -764.186663873 18 7.610009409710e+02 -4.177862957901e+03 1.455585999368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.07503114e-01 -4.93163764e-01 -5.03067700e-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 33 34 8 8 8 7 7 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 0.007410771 -0.002168172 0.008377179 -0.016838868 -0.039035052 -0.062329163 -0.023752268 0.051101404 0.036926056 -0.006742777 0.012807196 -0.012723162 0.003367570 -0.003166725 0.003636072 0.010619545 -0.003295309 0.008801654 0.008114235 -0.007609184 0.001541211 0.000342992 0.002556472 0.005984856 -0.001152924 -0.005446710 -0.004031848 -0.005093041 -0.002972340 0.003704825 0.008296756 -0.005276885 0.004465487 -0.008257988 0.004634886 -0.003550782 0.015087095 0.047561288 0.061360516 0.014164428 -0.038282494 -0.044178497 -0.001300504 -0.015000810 0.005199953 0.014486064 -0.001342777 -0.006341542 -0.003228950 0.001907219 -0.003460292 -0.005712024 -0.002195701 -0.004984636 -0.001931424 0.003590149 0.002622537 -0.002713647 0.003514871 -0.000891527 -0.000471694 0.001792294 0.000105481 0.000570092 0.000221719 -0.001980823 0.001121095 0.001844020 -0.000139574 -0.000961066 0.000117025 -0.001772795 -0.000412218 -0.000678871 0.000505633 -0.000110257 0.002037739 -0.001841459 -0.000254026 -0.000626469 0.009281507 -0.001573003 -0.006859760 0.000757587 -0.003198950 0.001727031 -0.000822368 0.000453650 -0.001458993 -0.003872217 0.003705806 0.001734300 0.000441219 -0.000277306 -0.001990838 0.003394702 -0.001339588 -0.002744625 -0.002615142 -0.002417573 0.003004101 -0.001570649 0.062329163 0.014759820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.200358945541 -764.200402392113 -0.000043446572 -764.200401356441 0.000001035673 -764.200402639743 -0.000001283303 -764.200402670651 -0.000000030908 -764.200402675969 -0.000000005318 -764.200402676885 -0.000000000916 -764.200402676943 -0.000000000058 -764.200402676955 -0.000000000012 -764.200402677 9 7.605832988637e+02 -4.151545318737e+03 1.442640143602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816484 -18.771423 -18.769578 -14.064629 -13.995328 -10.063352 -10.028842 -9.997707 -9.975426 -9.920132 -9.919465 -9.910615 -9.909760 -9.891878 -9.891446 -9.890476 -1.035170 -0.978177 -0.956333 -0.887308 -0.841073 -0.748685 -0.724922 -0.682081 -0.662885 -0.649164 -0.613692 -0.574518 -0.566713 -0.556550 -0.532962 -0.495474 -0.467682 -0.460905 -0.436373 -0.430431 -0.420486 -0.403796 -0.399969 -0.391429 -0.384838 -0.381492 -0.378922 -0.373362 -0.368594 -0.362589 -0.350946 -0.347133 -0.345678 -0.336309 -0.334851 -0.325462 -0.302795 -0.285695 -0.279594 -0.274922 -0.263648 -0.259705 -0.251572 -0.228972 -0.172427 -0.071771 -0.014855 0.030463 0.064893 0.076508 0.088102 0.092446 0.096065 0.100845 0.105868 0.112112 0.116047 0.120223 0.123974 0.131742 0.133623 0.142287 0.149043 0.155127 0.159898 0.164337 0.168393 0.176125 0.180881 0.183906 0.188807 0.190851 0.196889 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13248 0.85916 0.95730 0.91715 1.14857 1.08040 1.16572 0.34818 0.26725 0.36456 1.13253 0.85914 0.97704 0.85401 1.19433 1.14292 1.03571 0.40022 0.36672 0.25921 1.13254 0.85914 0.97895 0.84668 1.19197 1.05089 1.13535 0.40463 0.28613 0.33340 1.15921 0.83115 0.81642 0.68901 0.95724 1.06315 1.04553 0.09182 0.21634 0.18617 1.15928 0.83089 0.83523 0.68769 1.02580 1.03711 1.01238 0.21641 0.20087 0.17939 1.17434 0.81424 0.73210 0.63602 0.90065 0.86781 0.86012 0.12998 0.13852 0.12261 1.17434 0.81423 0.73183 0.63732 0.89222 0.86827 0.86822 0.12102 0.13344 0.13681 1.17429 0.81424 0.72477 0.62007 0.88855 0.88833 0.88206 0.11386 0.13319 0.14362 1.17429 0.81424 0.72491 0.61917 0.89077 0.88180 0.88616 0.11743 0.14585 0.12674 1.17430 0.81429 0.72402 0.61534 0.88136 0.88743 0.88503 0.14944 0.13758 0.13133 1.17434 0.81429 0.74031 0.66515 0.75658 0.91807 0.94212 0.01668 0.17654 0.18971 1.17453 0.81381 0.75022 0.51764 0.91205 0.81647 0.76721 0.04701 0.00494 0.02966 1.17453 0.81400 0.79107 0.25202 0.84995 0.80219 0.83741 0.08030 0.10562 0.10313 1.17451 0.81431 0.80082 0.13709 0.80276 0.83048 0.83953 0.14053 0.08075 0.12943 1.17422 0.81429 0.72742 0.69529 0.94119 0.85481 0.92436 0.22940 0.11737 0.19351 1.17422 0.81429 0.72751 0.69417 0.86122 0.93973 0.91912 0.13489 0.22277 0.18383 0.51232 0.30594 0.51517 0.24064 0.51556 0.24188 0.51210 0.30333 0.51349 0.29138 0.51200 0.28247 0.51213 0.28559 0.51354 0.29187 0.51539 0.26753 0.51278 0.29762 0.51091 0.24040 0.51105 0.24168 0.50835 0.25539 0.50517 0.25871 0.50769 0.25433 0.50772 0.25311 0.50519 0.25777 0.50854 0.25803 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 O O O N N 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 -0.240763 -0.221837 -0.219669 -0.056029 -0.185054 -0.376362 -0.377687 -0.382982 -0.381358 -0.400116 -0.393784 0.166462 0.189780 0.249788 -0.671866 -0.671757 0.181739 0.244188 0.242553 0.184563 0.195134 0.205531 0.202288 0.194587 0.217085 0.189603 0.248695 0.247278 0.236261 0.236113 0.237987 0.239164 0.237042 0.233424 0.00000 -3.13587215e-01 -4.99480779e-01 -5.51712613e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7971 -1.2696 -1.4023 2.0527 -85.2214 -96.3586 -105.4664 -7.3155 -4.6530 -9.6978 10.4608 -0.6765 -9.7843 -7.3155 -4.6530 -9.6978 37.2699 4.5531 -28.1847 5.9315 -14.1690 -23.5988 -11.7653 3.7290 -14.6182 -13.0033 -3737.9446 -905.4533 -791.4088 137.9417 91.8869 171.0868 -142.6841 129.9266 -151.4782 -768.5660 -782.0974 -296.2718 -51.2020 37.4665 56.7387 0 -764.2004027 4.595E-9 3.752E-5 7.7773215,-0.5029673,-7.2743543,-5.4388842,-3.459361,-7.2100691 C01 [X(C11H18N2O3)] -0.3135872 -0.4994808 -0.5517126 @ 0.000028869 -0.000091447 -0.000054590 0.000011137 0.000024644 -0.000009705 0.000031041 -0.000053646 -0.000000848 0.000030169 -0.000070476 0.000037065 0.000120518 -0.000049245 0.000096261 -0.000064509 0.000017702 -0.000046474 -0.000016001 0.000016920 -0.000015134 -0.000012001 -0.000011591 0.000008851 -0.000002492 -0.000014698 0.000011179 0.000008087 0.000016391 -0.000023757 -0.000095351 0.000038819 -0.000032157 -0.000033717 0.000133203 0.000046033 -0.000008904 -0.000020407 0.000060445 -0.000124320 0.000099645 -0.000105160 0.000015216 -0.000037609 0.000005909 0.000040293 -0.000000374 -0.000003404 -0.000002986 -0.000004604 0.000007307 0.000007126 -0.000004422 0.000012344 0.000015528 -0.000009614 -0.000011924 0.000010666 -0.000015868 0.000009464 -0.000005448 -0.000012838 -0.000003409 -0.000007278 0.000005134 0.000001524 -0.000000080 0.000005083 -0.000012967 0.000000001 -0.000004617 0.000004593 0.000001464 -0.000004791 -0.000008058 0.000003134 -0.000014089 -0.000000904 0.000041364 0.000020582 -0.000026630 0.000021715 -0.000006920 -0.000002751 0.000007771 -0.000000177 0.000001242 0.000006792 0.000014519 0.000010286 -0.000013643 0.000016222 0.000007524 -0.000012426 0.000019762 0.000006354 -0.000002997 0.000008474 0.000022723 0.000001261 -0.000009666 0.000008768 208.12929999999994 AuxInfo=1/0/N:15,16,10,8,9,6,7,11,13,14,12,4,5,2,3,1/E:(1,2)(4,5)(6,7)/CRV:9.3,10.3,14.1,15.1/rA:34OO1O1NNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4s5;s1;s2s5s12;s1s3s5;s12;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000201892 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:15,16,10,8,9,6,7,11,13,14,12,4,5,2,3,1/E:(1,2)(4,5)(6,7)/CRV:9.3,10.3,14.1,15.1/rA:34OO1O1NNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4s5;s1;s2s5s12;s1s3s5;s12;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7888.inp" -scrdir="/scratch/" chk=000201892-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 000201892 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 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| 0.000449 0.000123 0.078817 0.029588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.075667e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1184.1214825086 196 456 196 61 61 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 34 34 34 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 0 208.12929999999994 AuxInfo=1/0/N:15,16,10,8,9,6,7,11,13,14,12,4,5,2,3,1/E:(1,2)(4,5)(6,7)/CRV:9.3,10.3,14.1,15.1/rA:34OO1O1NNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4s5;s1;s2s5s12;s1s3s5;s12;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.624937 0.000000 2.347357 4.695995 0.000000 4.424434 3.652894 3.563421 0.000000 2.291084 2.372242 2.380925 2.460131 0.000000 5.162403 5.092567 3.683579 1.481015 3.513774 0.000000 5.475217 3.714443 4.985231 1.480937 3.459666 2.497609 0.000000 5.927298 5.901801 4.652774 2.487475 4.576950 1.543469 2.952525 0.000000 6.203360 4.741241 5.752708 2.486962 4.532979 2.953508 1.543125 2.537847 0.000000 6.809938 5.980714 5.872343 2.916600 5.235244 2.543645 2.541668 1.546290 1.545791 0.000000 3.724209 3.012549 2.982754 1.445643 1.501003 2.500166 2.494521 3.804624 3.799994 4.353517 0.000000 1.516366 2.508407 3.586425 4.537424 2.360450 5.620793 5.230819 6.352781 6.002076 6.922602 3.822214 0.000000 2.398716 1.255251 3.536314 3.346884 1.397889 4.626739 3.887155 5.493697 4.874435 5.888737 2.568189 1.546249 0.000000 1.407364 3.552029 1.240688 3.302702 1.418928 3.906655 4.544291 4.859324 5.391249 5.834548 2.558747 2.388155 2.343222 0.000000 2.471793 3.148153 4.528824 5.100591 3.440466 6.157320 5.579800 6.544009 5.991607 6.975160 4.775360 1.535552 2.545306 3.433276 0.000000 2.473442 3.171511 4.539829 5.784181 3.427535 6.900857 6.437122 7.775029 7.357132 8.333503 4.820531 1.535499 2.550165 3.437060 2.569529 0.000000 6.050540 5.699867 4.432179 2.153787 4.226234 1.120151 2.830095 2.178055 3.408369 2.841420 2.946663 6.476543 5.357250 4.724646 7.127519 7.653697 0.000000 4.675179 5.342451 2.849630 2.108583 3.361867 1.104609 3.425738 2.186367 3.932321 3.502562 2.628045 5.409503 4.637376 3.368048 6.050159 6.642963 1.798248 0.000000 5.243557 2.843618 5.211404 2.109368 3.266977 3.426548 1.104764 3.934382 2.187967 3.502516 2.618029 4.706808 3.301758 4.521594 5.021961 5.806932 3.822709 4.211283 0.000000 6.342306 4.399879 5.645375 2.154172 4.178784 2.829756 1.120429 3.405465 2.178486 2.838081 2.942631 6.113734 4.679126 5.307258 6.593496 7.204267 2.703959 3.823546 1.795740 0.000000 6.698104 6.950717 5.158507 3.436811 5.458748 2.175804 3.952200 1.106941 3.506260 2.197116 4.642960 7.277592 6.479830 5.582801 7.498274 8.684466 2.462464 2.539557 4.981980 4.223940 0.000000 5.384613 5.746871 4.344020 2.777514 4.410007 2.169489 3.361695 1.107247 2.814769 2.182622 4.001506 5.856262 5.223158 4.496943 5.865792 7.341983 3.086232 2.466906 4.151446 4.081597 1.787480 0.000000 5.695161 4.491100 5.542756 2.773453 4.359028 3.357678 2.169385 2.811359 1.107484 2.181060 3.993548 5.455321 4.536749 5.084371 5.213941 6.877138 4.079895 4.142219 2.472649 3.087175 3.831521 2.634941 0.000000 7.114359 5.204443 6.803209 3.437282 5.395750 3.954863 2.176691 3.506646 1.106943 2.197004 4.637686 6.746104 5.563632 6.367061 6.656332 8.034139 4.229900 4.981761 2.539751 2.465996 4.361924 3.834051 1.788467 0.000000 7.494321 6.777008 6.646196 3.925041 6.119069 3.507146 3.505927 2.192857 2.192971 1.106278 5.370674 7.607076 6.688938 6.622730 7.467531 9.068379 3.845401 4.349347 4.350833 3.842727 2.550702 2.511761 2.511787 2.550268 0.000000 7.544941 6.496970 6.434912 3.321202 5.769279 2.822423 2.819069 2.181940 2.181205 1.110469 4.657199 7.652576 6.489737 6.459643 7.845710 8.990890 2.664400 3.844994 3.841414 2.658848 2.506737 3.095871 3.094698 2.507392 1.781079 0.000000 4.346719 2.673093 3.945717 2.123595 2.080507 3.313146 2.559920 4.577875 4.056794 4.829883 1.106077 4.115368 2.662742 3.367455 5.115768 4.891795 3.522076 3.623664 2.378741 2.761085 5.445179 4.874392 4.365722 4.683230 5.872251 4.994731 0.000000 3.989274 3.952651 2.664886 2.116877 2.087149 2.551567 3.330760 4.041685 4.581229 4.833117 1.104758 4.405518 3.358670 2.659963 5.504742 5.270537 2.783275 2.347318 3.636701 3.566037 4.669341 4.332588 4.855205 5.460272 5.869080 5.016429 1.804995 0.000000 2.698514 3.400562 4.316796 4.566713 3.379505 5.506854 5.031083 5.691204 5.221352 6.115695 4.541217 2.189750 2.777584 3.354913 1.103195 3.524110 6.538127 5.450604 4.615682 6.109563 6.631558 4.932666 4.356636 5.928557 6.521098 7.053512 5.026334 5.305341 0.000000 3.434471 2.959713 5.450636 5.497470 3.985259 6.698779 5.708037 7.058661 6.107181 7.269609 5.196290 2.168701 2.812340 4.287427 1.103763 2.844001 7.615127 6.742216 4.977615 6.685339 8.076776 6.443869 5.337081 6.609685 7.743174 8.108309 5.331660 6.044691 1.792362 0.000000 2.741104 4.180705 4.934343 6.039774 4.277176 6.981976 6.616279 7.323335 6.966626 7.860194 5.685444 2.173830 3.500015 3.961772 1.102922 2.795625 7.985333 6.754395 6.106661 7.641644 8.212992 6.556757 6.137061 7.659726 8.294382 8.770780 6.091541 6.306749 1.791891 1.798372 0.000000 2.747789 4.196419 4.951243 6.629162 4.270115 7.648851 7.353855 8.443350 8.169885 9.087562 5.726723 2.174029 3.503909 3.970595 2.791592 1.102872 8.461851 7.294548 6.765957 8.175083 9.311136 7.906389 7.599180 8.881427 9.760284 9.809371 5.907197 6.108474 3.793049 3.171421 2.563861 0.000000 3.435865 2.980628 5.457485 6.157256 3.969114 7.410644 6.576131 8.253803 7.498422 8.627846 5.233726 2.169343 2.812937 4.287991 2.849378 1.103841 8.124137 7.296078 5.794104 7.306445 9.228293 7.860801 7.028052 8.044063 9.352538 9.259616 5.101156 5.817179 3.860194 2.679597 3.185749 1.797986 0.000000 2.696922 3.445354 4.333339 5.789998 3.360086 6.843280 6.547204 7.894809 7.633070 8.529052 4.625692 2.190283 2.790512 3.359821 3.524262 1.103297 7.482474 6.518052 5.983990 7.191362 8.750368 7.578074 7.291141 8.341840 9.354089 9.085258 4.638994 4.887964 4.359853 3.858600 3.793167 1.791280 1.792299 0.000000 C11H18N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:15,16,10,8,9,6,7,11,13,14,12,4,5,2,3,1/E:(1,2)(4,5)(6,7)/CRV:9.3,10.3,14.1,15.1/rA:34OO1O1NNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4s5;s1;s2s5s12;s1s3s5;s12;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9565474 0.3161205 0.2822519 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= 44346 LenC2= 8061 LenP2D= 26573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.28D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -763.767790446928 -763.869779115846 -0.101988668918 -763.985644517238 -0.115865401392 -763.180431452698 0.805213064539 -764.147813338572 -0.967381885874 -764.197428200798 -0.049614862226 -764.200018659420 -0.002590458621 -764.200150854721 -0.000132195301 -764.200174665704 -0.000023810983 -764.200180164524 -0.000005498820 -764.200170805638 0.000009358886 -764.200170818611 -0.000000012973 -764.200171066058 -0.000000247447 -764.200171203149 -0.000000137092 -764.200171224315 -0.000000021165 -764.200171225218 -0.000000000904 -764.200171225315 -0.000000000097 -764.200171225380 -0.000000000065 -764.200171225358 0.000000000022 -764.200171225 19 7.605845569050e+02 -4.151546838627e+03 1.442640627988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203053. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 2.07D+02 7.43D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 1.19D+02 2.89D+00. 102 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 4.71D-01 1.20D-01. 102 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 2.43D-04 1.11D-03. 57 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 2.62D-08 2.81D-05. 6 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 2.58D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.00D-09 XBig12= 6.16D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 473 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.209 -9.419 140.033 3.005 1.367 112.807 225.337 -24.997 281.434 13.678 15.838 185.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2164.300S Wed Nov 8 13:46:29 2017 -18.81649 -18.77142 -18.76959 -14.06462 -13.99529 -10.06335 -10.02883 -9.99771 -9.97542 -9.92010 -9.91944 -9.91061 -9.90976 -9.89185 -9.89142 -9.89045 -1.03517 -0.97817 -0.95634 -0.88730 -0.84105 -0.74868 -0.72490 -0.68209 -0.66289 -0.64916 -0.61369 -0.57451 -0.56671 -0.55655 -0.53296 -0.49547 -0.46765 -0.46090 -0.43635 -0.43042 -0.42048 -0.40378 -0.39997 -0.39143 -0.38484 -0.38149 -0.37892 -0.37336 -0.36859 -0.36259 -0.35095 -0.34713 -0.34568 -0.33631 -0.33485 -0.32546 -0.30280 -0.28570 -0.27960 -0.27492 -0.26365 -0.25971 -0.25157 -0.22897 -0.17243 -0.07177 -0.01484 0.03047 0.06491 0.07653 0.08817 0.09243 0.09607 0.10085 0.10587 0.11212 0.11606 0.12022 0.12397 0.13177 0.13365 0.14229 0.14907 0.15513 0.15993 0.16433 0.16840 0.17611 0.18088 0.18390 0.18879 0.19085 0.19689 0.20214 0.20465 0.21117 0.21528 0.22025 0.23631 0.23952 0.24945 0.25887 0.27035 0.28001 0.28588 0.29362 0.30295 0.30635 0.31155 0.31979 0.32593 0.33250 0.34023 0.35289 0.36161 0.36340 0.36988 0.38214 0.38629 0.39080 0.40432 0.42106 0.43324 0.45092 0.45997 0.47005 0.47346 0.48290 0.48435 0.50038 0.51113 0.51217 0.54711 0.56949 0.59180 0.63671 0.65721 0.66210 0.69273 0.73609 0.74353 0.76642 0.78275 0.79321 0.80710 0.83437 0.85268 0.85737 0.86818 0.89699 0.90907 0.92346 0.93232 0.94446 0.95678 0.97421 0.97973 1.00135 1.01838 1.05354 1.07872 1.08799 1.10229 1.10877 1.11891 1.11896 1.12591 1.13395 1.14278 1.15055 1.16734 1.17419 1.19297 1.20237 1.23803 1.24980 1.28155 1.37064 1.44654 1.45626 1.52296 1.65176 1.70740 1.75329 22.33999 22.40703 22.47273 22.53085 22.55884 22.58331 22.60828 22.61076 22.62045 22.66951 22.67012 31.46940 31.52581 41.50251 41.54072 41.54508 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 O O O N N 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 -0.240763 -0.221852 -0.219534 -0.055512 -0.184801 -0.376806 -0.377302 -0.382683 -0.381557 -0.399923 -0.393920 0.166491 0.189581 0.249575 -0.671836 -0.671691 0.181659 0.244291 0.242489 0.184364 0.195075 0.205388 0.202222 0.194586 0.217061 0.189484 0.248701 0.247326 0.236239 0.236092 0.237964 0.239144 0.237021 0.233425 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C C C C C -0.240763 -0.221852 -0.219534 -0.055512 -0.184801 0.049144 0.049552 0.017781 0.015251 0.006622 0.102107 0.166491 0.189581 0.249575 0.038459 0.037899 0.00000 -1.91266029e-01 -7.73383802e-01 -1.32450704e-01 1.59209000e+02 -9.41875143e+00 1.40033057e+02 3.00463530e+00 1.36701962e+00 1.12807025e+02 -26.6857 -11.1183 -7.3207 0.0006 0.0008 0.0010 9.6920 30.1221 36.2042 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.6155 29.5355 35.3983 61.7393 112.3587 136.3923 174.6155 179.4375 197.9290 216.6009 224.7938 235.2467 281.3234 297.9596 307.5849 361.2256 382.4343 397.0222 415.2923 448.0152 461.6116 550.2628 581.7419 604.4065 614.2786 665.1195 685.5906 722.7188 767.8941 802.9876 836.8284 840.8889 848.5136 855.1648 898.0422 939.5875 948.9560 956.7759 992.8169 996.3353 1003.1984 1008.0560 1043.3825 1077.0927 1099.9921 1116.6476 1146.4187 1152.5677 1175.0050 1180.2296 1200.1679 1238.9833 1259.3649 1262.9517 1274.8274 1298.2024 1323.3970 1332.0367 1337.9222 1341.7971 1348.0162 1378.3409 1379.6104 1387.1306 1394.9152 1407.9031 1449.7509 1452.3623 1454.1937 1457.2974 1459.8541 1468.0771 1471.6266 1474.0171 1482.4184 1484.3833 1647.7772 1725.0865 2848.5283 2854.7468 2965.2424 2984.7860 2987.3766 2998.8526 3001.0293 3003.0525 3035.3813 3041.6160 3046.7886 3047.5841 3056.2087 3069.1050 3102.5044 3105.9184 3106.5478 3111.0206 3.5977 4.1413 3.7359 4.2959 4.8975 6.0318 1.0448 3.8599 3.1585 1.1802 2.6395 1.8618 2.7822 3.9257 3.8137 1.7044 1.9845 4.6985 4.3463 2.6624 3.2468 1.8637 4.4898 10.1825 3.7541 8.0050 9.2538 5.6082 5.0311 1.4859 4.4626 2.9750 2.4454 1.6511 2.5461 1.4478 2.3991 1.3363 2.6796 2.4498 1.3390 4.1397 2.1228 1.7005 2.1132 2.6132 1.8116 1.2018 2.2182 2.3120 4.3691 3.1281 1.2697 2.2084 1.3339 3.2024 1.5875 1.3091 1.3838 1.4684 1.4148 1.2087 1.5245 1.3622 1.2144 1.3112 1.0944 1.0480 1.1016 1.0891 1.0469 1.0982 1.0655 1.0779 1.0558 1.0936 11.6880 11.7774 1.0709 1.0701 1.0638 1.0608 1.0612 1.0346 1.0352 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