Gaussian 09 GINC-KIMIK2026 CBGUSER 000297903 EM64L-G09RevD.01 21-Apr-2018 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 210.1665999999999 0 1 AuxInfo=1/0/N:12,16,17,10,11,14,15,4,9,5,7,6,3,13,8,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,17.1/rA:36O1NCCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5;s7s8;s6;s6;s7;s2;s10s13;s11s13;s2;s2;s3;s4;s4;s5;s5;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18963.inp" -scrdir="/scratch/" chk=000297903.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 000297903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 13 13 14 15 16 16 16 17 17 17 8 13 16 17 4 5 6 18 7 19 20 8 21 22 10 11 9 12 9 23 14 24 15 25 26 27 28 14 15 29 30 31 32 33 34 35 36 1.2141 1.4282 1.4899 1.4899 1.545 1.5368 1.5113 1.1222 1.503 1.1112 1.1084 1.5179 1.1093 1.109 1.4024 1.4025 1.3441 1.4926 1.4757 1.09 1.3927 1.0904 1.3921 1.0901 1.0996 1.0989 1.1008 1.4141 1.4147 1.0876 1.0876 1.1011 1.1044 1.1023 1.1011 1.1023 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 16 4 4 4 5 5 6 3 3 3 7 7 19 3 3 3 8 8 21 3 3 10 4 4 9 1 1 5 7 7 8 6 6 14 6 6 15 7 7 7 26 26 27 2 2 14 10 10 13 11 11 13 2 2 2 31 31 32 2 2 2 34 34 35 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 17 5 6 18 6 18 18 7 19 20 19 20 20 8 21 22 21 22 22 10 11 11 9 12 12 5 9 9 8 23 23 14 24 24 15 25 25 26 27 28 27 28 28 14 15 15 13 29 29 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 116.2175 116.1886 111.2643 110.6204 110.7218 107.4704 111.3323 107.475 109.0756 111.7824 110.2992 109.2626 108.8003 111.4399 105.0453 112.2499 110.3215 111.2236 109.8033 108.2375 104.7172 119.8959 121.5496 118.5544 121.8789 115.7922 122.3264 120.7193 122.2397 117.0279 123.1087 122.5587 114.3325 121.0918 119.8835 119.0245 121.1022 119.7934 119.104 112.7172 112.0593 110.8849 106.9798 106.7459 107.1214 120.7126 120.6019 118.3726 120.4379 119.0668 120.4913 120.4393 119.1312 120.4253 113.8641 109.4708 109.4143 108.5686 108.5145 106.7626 113.8482 109.4086 109.4908 108.5212 108.5581 106.7693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 17 13 13 13 17 17 17 13 13 13 16 16 16 5 5 5 6 6 6 18 18 18 4 4 4 6 6 6 18 18 18 4 4 5 5 18 18 3 3 19 19 20 20 3 3 21 21 22 22 3 3 11 11 3 3 10 10 4 4 12 12 4 4 4 9 9 9 1 1 5 5 6 6 24 24 6 6 25 25 2 2 15 15 2 2 14 14 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 14 15 14 15 31 32 33 31 32 33 34 35 36 34 35 36 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 10 11 10 11 10 11 9 12 9 12 9 12 1 9 1 9 1 9 14 24 14 24 15 25 15 25 8 23 8 23 26 27 28 26 27 28 7 23 7 23 13 29 13 29 13 30 13 30 10 29 10 29 11 30 11 30 25.8914 -160.6367 159.7353 -26.7928 63.8338 -57.884 -174.56 -72.1808 166.1014 49.4254 -63.9912 174.409 57.7168 72.0371 -49.5626 -166.2548 50.6472 -70.5408 174.4698 174.5585 53.3706 -61.6189 -66.4042 172.4079 57.4185 -52.9421 -175.7519 68.4984 -176.502 60.6882 -55.0615 64.1063 -58.7034 -174.4532 116.1105 -63.7994 -120.3873 59.7028 -1.9527 178.1375 -25.1953 155.3574 96.8572 -82.5901 -147.784 32.7687 -152.1202 29.1665 -29.0186 152.2682 84.7441 -93.9692 179.9701 0.1682 -0.1174 -179.9193 -179.9684 -0.1882 0.1205 179.9008 0.3783 -179.7301 179.7894 -0.319 167.0049 46.2573 -73.3867 -12.4397 -133.1873 107.1687 179.0003 -0.8995 -2.3075 177.7927 0.293 179.5653 -179.9035 -0.6311 -0.2992 -179.5569 179.9191 0.6614 173.1568 -6.1051 -0.4578 -179.7197 -173.1611 6.087 0.4609 179.709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8696 LenP2D= 28311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.20D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00250 0.00572 0.00587 0.00617 0.00652 0.00721 0.01274 0.01317 0.01409 0.01445 0.01801 0.01881 0.01989 0.02030 0.02042 0.02096 0.02119 0.02130 0.02136 0.02881 0.03461 0.03806 0.04175 0.05253 0.05345 0.05597 0.06084 0.06928 0.06930 0.07033 0.07108 0.07248 0.07403 0.09260 0.09464 0.09578 0.11038 0.14971 0.15577 0.15902 0.15969 0.15999 0.16000 0.16000 0.16000 0.16003 0.16021 0.16045 0.16052 0.16104 0.16187 0.16816 0.18585 0.20863 0.22016 0.22950 0.23118 0.24147 0.24919 0.24996 0.25016 0.25094 0.27083 0.27324 0.28255 0.30096 0.31257 0.31429 0.31574 0.32284 0.32507 0.32664 0.32744 0.32770 0.32907 0.33202 0.33244 0.33428 0.33435 0.33534 0.33571 0.33592 0.33744 0.33871 0.34151 0.34769 0.34788 0.34853 0.35119 0.35560 0.36160 0.37412 0.40698 0.41588 0.44663 0.45000 0.45768 0.48101 0.51876 0.54811 0.91552 RFO step: Lambda=-6.10556942D-08. 1 2 0.00094403 0.00000098 0.00000264 0.00000247 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 R36 R37 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 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 2.40084 2.64725 2.77157 2.77189 2.93696 2.93518 2.88283 2.09698 2.87440 2.10058 2.09324 2.89517 2.08611 2.09821 2.67717 2.68210 2.59301 2.85668 2.79407 2.07325 2.66215 2.07469 2.65854 2.07513 2.08394 2.09398 2.09395 2.70314 2.70659 2.06681 2.06703 2.09747 2.09709 2.08164 2.09708 2.08160 2.09719 2.09336 2.09548 2.09425 1.90689 1.96297 1.86571 1.96963 1.86942 1.88377 1.97247 1.91078 1.91736 1.89875 1.91820 1.84159 1.96460 1.94551 1.91291 1.89680 1.87818 1.86181 2.11324 2.12843 2.04151 2.11415 2.03794 2.13109 2.12091 2.11968 2.04225 2.14456 2.11496 2.02350 2.13173 2.07924 2.07221 2.12885 2.09139 2.06294 1.95886 1.93135 1.93143 1.89213 1.89192 1.85452 2.11908 2.11743 2.04667 2.10754 2.07426 2.10138 2.11007 2.07452 2.09859 1.95398 1.95254 1.91058 1.88059 1.88199 1.88138 1.95308 1.91011 1.95346 1.88171 1.88141 1.88130 0.00401 -3.13608 3.13065 -0.00944 1.05990 -1.05309 -3.13735 -2.06674 2.10346 0.01919 -1.04707 -3.13177 1.06700 2.07956 -0.00514 -2.08956 0.87781 -1.24154 3.02700 3.07923 0.95987 -1.05477 -1.13949 3.02434 1.00970 -0.94784 -3.08442 1.14168 3.13776 1.00117 -1.05591 1.06710 -1.06949 -3.12657 2.04006 -1.10068 -2.07602 1.06642 -0.01374 3.12870 -0.40617 2.74046 1.71996 -1.41659 -2.55489 0.59174 -2.62730 0.54242 -0.46351 2.70621 1.54635 -1.56712 -3.14111 0.00459 -0.00032 -3.13781 3.13960 -0.00697 -0.00118 3.13544 -0.03640 3.12547 3.09989 -0.02143 3.07311 0.95688 -1.09408 -0.06340 -2.17963 2.05260 3.13540 -0.02549 -0.03430 3.08800 0.00141 -3.13717 3.13892 0.00033 0.00160 3.14037 -3.13509 0.00368 -3.14113 -0.00259 -0.00098 3.13756 3.13966 0.00093 -0.00049 -3.13922 -0.00007 -0.00006 -0.00004 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00005 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00054 0.00079 2.40092 2.64719 2.77148 2.77182 2.93698 2.93525 2.88278 2.09697 2.87436 2.10059 2.09326 2.89513 2.08612 2.09820 2.67719 2.68212 2.59304 2.85666 2.79404 2.07325 2.66216 2.07469 2.65853 2.07514 2.08395 2.09395 2.09399 2.70313 2.70660 2.06682 2.06703 2.09751 2.09708 2.08165 2.09709 2.08160 2.09722 2.09324 2.09539 2.09446 1.90681 1.96299 1.86571 1.96967 1.86942 1.88378 1.97250 1.91077 1.91737 1.89872 1.91821 1.84157 1.96462 1.94550 1.91285 1.89678 1.87825 1.86182 2.11322 2.12843 2.04153 2.11418 2.03785 2.13114 2.12087 2.11968 2.04229 2.14450 2.11494 2.02358 2.13173 2.07923 2.07221 2.12884 2.09138 2.06295 1.95893 1.93142 1.93132 1.89223 1.89179 1.85451 2.11904 2.11741 2.04673 2.10750 2.07432 2.10136 2.11004 2.07459 2.09855 1.95418 1.95236 1.91060 1.88057 1.88200 1.88136 1.95310 1.91012 1.95345 1.88168 1.88140 1.88131 0.00295 -3.13665 3.12979 -0.00982 1.06148 -1.05149 -3.13562 -2.06536 2.10485 0.02072 -1.04647 -3.13116 1.06759 2.08036 -0.00433 -2.08877 0.87781 -1.24151 3.02706 3.07924 0.95991 -1.05470 -1.13946 3.02439 1.00978 -0.94784 -3.08440 1.14173 3.13776 1.00120 -1.05585 1.06706 -1.06950 -3.12656 2.04019 -1.10069 -2.07595 1.06636 -0.01363 3.12868 -0.40624 2.74017 1.71988 -1.41690 -2.55502 0.59139 -2.62714 0.54250 -0.46337 2.70628 1.54653 -1.56701 -3.14098 0.00483 -0.00007 -3.13744 3.13946 -0.00718 -0.00145 3.13510 -0.03631 3.12556 3.10021 -0.02110 3.07065 0.95420 -1.09673 -0.06608 -2.18253 2.04973 3.13522 -0.02567 -0.03441 3.08790 0.00158 -3.13658 3.13896 0.00081 0.00147 3.13999 -3.13515 0.00337 -3.14121 -0.00311 -0.00153 3.13657 3.13973 0.00125 0.00005 -3.13843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000013 0.005559 0.000944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.582016e-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 R36 R37 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 13 13 14 15 16 16 16 17 17 17 8 13 16 17 4 5 6 18 7 19 20 8 21 22 10 11 9 12 9 23 14 24 15 25 26 27 28 14 15 29 30 31 32 33 34 35 36 1.2705 1.4009 1.4667 1.4668 1.5542 1.5532 1.5255 1.1097 1.5211 1.1116 1.1077 1.5321 1.1039 1.1103 1.4167 1.4193 1.3722 1.5117 1.4786 1.0971 1.4088 1.0979 1.4068 1.0981 1.1028 1.1081 1.1081 1.4304 1.4323 1.0937 1.0938 1.1099 1.1097 1.1016 1.1097 1.1015 1.1098 -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 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 13 13 16 4 4 4 5 5 6 3 3 3 7 7 19 3 3 3 8 8 21 3 3 10 4 4 9 1 1 5 7 7 8 6 6 14 6 6 15 7 7 7 26 26 27 2 2 14 10 10 13 11 11 13 2 2 2 31 31 32 2 2 2 34 34 35 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 17 5 6 18 6 18 18 7 19 20 19 20 20 8 21 22 21 22 22 10 11 11 9 12 12 5 9 9 8 23 23 14 24 24 15 25 25 26 27 28 27 28 28 14 15 15 13 29 29 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 119.9406 120.0624 119.9915 109.2569 112.4697 106.8974 112.8515 107.1097 107.9321 113.0141 109.4797 109.8565 108.7904 109.9048 105.5154 112.5634 111.4693 109.6016 108.6786 107.612 106.674 121.0797 121.9502 116.9701 121.1319 116.7651 122.1023 121.5191 121.4485 117.0122 122.8743 121.1781 115.9381 122.1391 119.1316 118.7289 121.9739 119.8278 118.1977 112.2346 110.6583 110.6627 108.4113 108.3988 106.2559 121.4146 121.3197 117.2657 120.7532 118.8462 120.4004 120.898 118.8612 120.2406 111.9548 111.8724 109.4682 107.7496 107.8302 107.7954 111.9031 109.4413 111.9249 107.8138 107.797 107.7903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 17 17 13 13 13 17 17 17 13 13 13 16 16 16 5 5 5 6 6 6 18 18 18 4 4 4 6 6 6 18 18 18 4 4 5 5 18 18 3 3 19 19 20 20 3 3 21 21 22 22 3 3 11 11 3 3 10 10 4 4 12 12 4 4 4 9 9 9 1 1 5 5 6 6 24 24 6 6 25 25 2 2 15 15 2 2 14 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 14 15 14 15 31 32 33 31 32 33 34 35 36 34 35 36 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 10 11 10 11 10 11 9 12 9 12 9 12 1 9 1 9 1 9 14 24 14 24 15 25 15 25 8 23 8 23 26 27 28 26 27 28 7 23 7 23 13 29 13 29 13 30 13 30 10 29 10 29 11 30 11 0.23 -179.6839 179.373 -0.541 60.7279 -60.3374 -179.7569 -118.4156 120.5191 1.0996 -59.9927 -179.437 61.1344 119.1498 -0.2945 -119.7231 50.2951 -71.135 173.4346 176.4268 54.9968 -60.4337 -65.2882 173.2817 57.8513 -54.3072 -176.7244 65.4136 179.7802 57.3631 -60.4989 61.1401 -61.2771 -179.1391 116.8868 -63.0645 -118.9472 61.1015 -0.7872 179.2614 -23.2717 157.0167 98.5467 -81.1649 -146.3845 33.904 -150.5331 31.0783 -26.5571 155.0543 88.5994 -89.7891 -179.9722 0.2628 -0.0185 -179.7836 179.8859 -0.3995 -0.0674 179.6472 -2.0856 179.0763 177.6104 -1.2277 176.076 54.8252 -62.686 -3.6325 -124.8833 117.6055 179.6449 -1.4605 -1.9653 176.9293 0.0807 -179.7468 179.8467 0.0191 0.0916 179.9301 -179.6274 0.211 -179.9732 -0.1484 -0.056 179.7689 179.8895 0.0533 -0.0279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:12,16,17,10,11,14,15,4,9,5,7,6,3,13,8,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,17.1/rA:36O1NCCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5;s7s8;s6;s6;s7;s2;s10s13;s11s13;s2;s2;s3;s4;s4;s5;s5;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.853806 0.000000 3.624306 5.767232 0.000000 4.158345 6.452632 1.545028 0.000000 2.379286 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5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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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 0 210.1665999999999 AuxInfo=1/0/N:12,16,17,10,11,14,15,4,9,5,7,6,3,13,8,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,17.1/rA:36O1NCCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5;s7s8;s6;s6;s7;s2;s10s13;s11s13;s2;s2;s3;s4;s4;s5;s5;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.960290 0.000000 3.705638 5.820352 0.000000 4.232362 6.575891 1.554172 0.000000 2.448761 6.585162 1.553229 2.533821 0.000000 4.960725 4.294860 1.525527 2.560274 2.565172 0.000000 3.651180 8.067602 2.564672 1.521066 2.927238 3.917916 0.000000 1.270470 8.085219 2.566300 2.962104 1.532061 3.927823 2.504287 0.000000 2.400071 8.657506 2.897193 2.520840 2.567294 4.390272 1.372163 1.478559 0.000000 5.880276 3.753611 2.562348 3.638448 3.658125 1.416698 4.945733 4.944682 5.420254 0.000000 5.613323 3.753635 2.575503 3.191597 3.182159 1.419304 4.588907 4.614711 5.102841 2.417703 0.000000 4.924284 9.053193 3.913564 2.582602 4.435864 5.120672 1.511691 3.902361 2.524426 6.049091 5.721958 0.000000 7.620890 1.400864 4.419490 5.217378 5.226494 2.893997 6.693950 6.710483 7.262183 2.468113 2.469814 7.728056 0.000000 7.135460 2.469312 3.869246 4.832121 4.850159 2.472858 6.233250 6.237577 6.761645 1.408751 2.810736 7.277181 1.430441 0.000000 6.913065 2.469760 3.875487 4.498549 4.496070 2.471494 5.948214 5.974502 6.504769 2.807633 1.406837 7.001739 1.432265 2.444319 0.000000 9.832362 1.466653 6.673167 7.512174 7.525989 5.185949 8.982701 8.991172 9.566592 4.287632 4.952269 9.942028 2.482817 2.878899 3.808108 0.000000 9.665564 1.466822 6.678245 7.296246 7.294068 5.186476 8.781927 8.803964 9.381143 4.952145 4.287343 9.737505 2.484487 3.808255 2.880557 2.540354 0.000000 3.794782 6.246133 1.109673 2.156242 2.158252 2.144999 2.819969 2.786897 3.041009 2.603345 3.458744 4.056905 4.871643 4.011274 4.616460 6.889761 7.274188 0.000000 4.670316 6.393833 2.191637 1.111582 2.862539 2.771323 2.153715 3.439806 3.091096 4.030404 2.867450 3.007633 5.098946 5.024214 4.136036 7.489261 6.904416 3.080000 0.000000 5.205040 6.460641 2.193614 1.107697 3.498218 2.817949 2.165156 3.948344 3.361763 3.574285 3.525147 2.687759 5.163104 4.682216 4.641302 7.282178 7.258240 2.472111 1.766732 0.000000 2.596494 6.457180 2.210497 3.509690 1.103924 2.823977 3.946240 2.156190 3.444688 3.621087 3.482822 5.455446 5.162073 4.715360 4.607434 7.296544 7.223723 2.519608 3.872414 4.363423 0.000000 2.940898 6.479524 2.191453 2.813361 1.110326 2.821914 3.299111 2.146958 3.048632 4.105305 2.908866 4.726439 5.180737 5.110901 4.197669 7.581985 6.975129 3.083766 2.693206 3.842811 1.776191 0.000000 2.623219 9.753291 3.975790 3.529063 3.545557 5.480109 2.155277 2.192912 1.097118 6.469241 6.191249 2.764826 8.357157 7.828257 7.595287 10.648771 10.473452 4.001085 4.058557 4.267636 4.316181 3.987305 0.000000 5.816978 4.629279 2.760653 3.859385 3.884404 2.174101 4.962038 4.946643 5.363187 1.097877 3.417481 6.015716 3.452922 2.162578 3.905439 4.907316 5.923234 2.334198 4.506143 3.705411 3.780980 4.575921 6.334645 0.000000 5.333186 4.622904 2.793776 3.082119 3.052296 2.184194 4.316225 4.348714 4.784584 3.421847 1.098111 5.423347 3.450769 3.908603 2.155222 5.918319 4.897782 3.850031 2.446274 3.630711 3.548459 2.437984 5.827287 4.338229 0.000000 4.946472 10.082640 4.724013 3.533463 4.991677 6.045469 2.182416 4.138977 2.662855 6.987185 6.663257 1.102773 8.738734 8.262222 7.984373 10.974632 10.761778 4.793642 3.940764 3.754602 5.974322 5.293578 2.440697 6.889852 6.300129 0.000000 5.613795 8.992909 4.333512 2.827153 4.889268 5.336443 2.166790 4.547335 3.275841 6.351287 5.687486 1.108085 7.728308 7.458823 6.893053 9.968405 9.539371 4.691466 2.854934 2.862484 5.967460 4.953748 3.579580 6.480594 5.271304 1.793277 0.000000 5.581931 9.028363 4.137859 2.884999 4.948539 5.239568 2.166834 4.538253 3.235707 5.945197 5.989574 1.108071 7.734259 7.150747 7.185213 9.788541 9.818318 4.061290 3.500694 2.577892 5.891885 5.384422 3.501467 5.781312 5.874172 1.793126 1.772875 0.000000 7.898481 2.725761 4.722647 5.705719 5.727251 3.448437 7.054902 7.051995 7.570974 2.160439 3.904041 8.049178 2.196758 1.093709 3.447105 2.532520 4.186093 4.661334 6.000835 5.450780 5.498059 6.091988 8.607438 2.464139 5.002034 9.025121 8.289630 7.811646 0.000000 7.539802 2.723001 4.734073 5.197339 5.187907 3.448281 6.602750 6.635300 7.160159 3.901109 2.158981 7.602017 2.196784 3.445903 1.093824 4.183158 2.530832 5.575597 4.634922 5.389401 5.334789 4.684163 8.228756 4.998972 2.453712 8.568736 7.364049 7.869887 4.370163 0.000000 9.578570 2.144824 6.655869 7.682402 7.396402 5.232122 9.089739 8.842510 9.538664 4.211951 5.178098 10.147955 2.823440 2.876006 4.177396 1.109932 3.279607 6.765922 7.766999 7.530361 7.015544 7.544779 10.600618 4.693121 6.183050 11.136910 10.284859 10.001933 2.336351 4.674427 0.000000 10.000757 2.143657 6.650766 7.373389 7.690213 5.227494 8.834340 9.087797 9.521029 4.203743 5.176875 9.674886 2.819452 2.866638 4.177014 1.109734 3.291302 6.762494 7.434124 6.988173 7.549043 7.842926 10.587339 4.684178 6.185113 10.725100 9.712052 9.405553 2.324349 4.677524 1.792892 0.000000 10.836202 2.107465 7.709313 8.506402 8.520469 6.203816 9.993820 10.006271 10.593486 5.371983 5.833097 10.931375 3.389625 3.964500 4.577104 1.101559 2.577547 7.969892 8.409603 8.273103 8.283897 8.504157 11.681541 6.008863 6.729053 11.975413 10.900770 10.788945 3.620740 4.736391 1.787212 1.786656 0.000000 9.315955 2.144179 6.653907 7.357921 7.035935 5.223894 8.784410 8.550519 9.252412 5.170622 4.201844 9.839443 2.819753 4.172104 2.869463 3.283362 1.109726 7.327405 6.909299 7.485493 6.895751 6.614618 10.329157 6.180221 4.672146 10.814504 9.653632 10.033907 4.673120 2.327838 3.753994 4.171129 3.354635 0.000000 10.705865 2.107256 7.712816 8.348840 8.346689 6.203979 9.844236 9.863208 10.452951 5.832759 5.371620 10.778721 3.390404 4.576403 3.965955 2.577025 1.101535 8.252047 7.979823 8.259047 8.225969 8.052847 11.547317 6.734987 5.999295 11.814682 10.577098 10.815827 4.738554 3.619260 3.343415 3.360620 2.137152 1.786841 0.000000 9.768029 2.144492 6.668497 7.053249 7.362023 5.237892 8.538944 8.822692 9.253554 5.184299 4.213865 9.369555 2.827787 4.183555 2.877889 3.287108 1.109786 7.346004 6.548361 6.959135 7.455724 6.967547 10.335086 6.195475 4.685385 10.408900 9.057479 9.459588 4.684813 2.331962 4.167370 3.774027 3.349784 1.793309 1.786621 0.000000 1.1361107 0.1828866 0.1747318 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= 201 201 202 202 202 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8650 LenP2D= 28132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.07D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.647940649570 -711.768202655375 -0.120262005805 -711.888002007593 -0.119799352218 -709.428231716988 2.459770290605 -711.698318555365 -2.270086838377 -711.971489962140 -0.273171406776 -711.982213718313 -0.010723756172 -711.983077093177 -0.000863374865 -711.983258711237 -0.000181618060 -711.983260848936 -0.000002137699 -711.983445123008 -0.000184274072 -711.983445257331 -0.000000134323 -711.983445417309 -0.000000159978 -711.983445565333 -0.000000148024 -711.983445574544 -0.000000009210 -711.983445575713 -0.000000001169 -711.983445575815 -0.000000000103 -711.983445575828 -0.000000000012 -711.983445576 18 7.089705874232e+02 -3.931295393073e+03 1.372588020665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53985248e+00 1.28645819e+00 2.85550435e-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 35 36 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043248037 -0.068967036 -0.012297640 -0.008530555 -0.021044007 -0.002570208 -0.002358920 0.002700982 -0.002313712 -0.004952002 -0.000496298 -0.001557450 -0.007036664 -0.003899878 -0.001220160 0.010018194 0.000534039 -0.009092914 -0.006558823 0.020323424 0.005089453 -0.035074035 0.054472160 0.010490677 0.009326416 -0.020014840 -0.004172914 0.001307696 0.000002337 -0.003487203 0.003304769 -0.001211864 0.003891287 0.011256431 0.005812494 0.001740852 -0.015554322 0.010592009 0.002643267 -0.006530309 -0.000090566 -0.004424853 -0.003245841 -0.001623017 0.005503060 0.001985391 0.015247817 0.002498792 0.001905260 0.015172793 0.002337916 -0.001731533 -0.000361065 0.007692933 -0.000211917 -0.000902489 -0.000276960 0.002077653 0.000094202 -0.000045100 0.003557592 0.001313565 0.000332641 0.000785352 0.002710560 0.001403284 0.005101972 0.001888291 0.000200159 0.002599824 0.000293893 -0.003607388 0.002167420 -0.000915291 0.004130893 0.003103312 -0.001827991 -0.000225566 -0.004035932 0.002710376 0.003013941 -0.002586956 0.003476699 -0.003333813 -0.001064738 0.000134859 -0.002948863 -0.000243347 -0.000727546 0.003004632 0.001897502 -0.006891698 -0.001339941 -0.002308366 -0.001140397 0.000422262 -0.000239807 -0.000000119 0.001770220 0.001781398 -0.006890552 -0.001429850 -0.000585348 0.000555409 -0.001522002 -0.002574802 -0.001031256 -0.000299733 0.068967036 0.011558591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.997260745992 -711.997270785966 -0.000010039974 -711.997269855714 0.000000930252 -711.997270856421 -0.000001000708 -711.997270880953 -0.000000024532 -711.997270882595 -0.000000001641 -711.997270882649 -0.000000000055 -711.997270882650 -0.000000000001 -711.997270883 8 7.082839591543e+02 -3.904535397211e+03 1.359666724518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.733478 -14.020493 -9.970386 -9.941213 -9.934053 -9.931238 -9.930993 -9.911300 -9.906472 -9.902109 -9.898353 -9.897652 -9.897035 -9.896737 -9.894995 -9.893654 -9.893127 -0.925082 -0.865565 -0.776531 -0.757299 -0.711049 -0.676556 -0.672039 -0.655257 -0.652560 -0.627586 -0.600255 -0.551286 -0.539583 -0.514629 -0.505863 -0.473927 -0.459120 -0.436874 -0.420826 -0.414516 -0.412594 -0.406415 -0.397527 -0.387669 -0.376494 -0.371915 -0.370350 -0.365565 -0.360330 -0.354210 -0.344744 -0.341080 -0.339322 -0.327804 -0.324508 -0.318734 -0.296833 -0.295113 -0.286691 -0.277225 -0.242339 -0.225118 -0.218014 -0.182138 -0.158834 -0.080060 -0.029907 -0.012280 0.023560 0.069138 0.078936 0.086408 0.087669 0.093423 0.099316 0.108143 0.110284 0.120176 0.126255 0.133473 0.139104 0.140401 0.142534 0.144667 0.154636 0.159366 0.161982 0.168582 0.169312 0.181321 0.182411 0.196040 0.199243 0.203543 0.208426 0.214461 0.216405 0.225794 0.233291 0.235770 0.246353 0.248511 0.263871 0.265440 0.282946 0.302608 0.304871 0.308870 0.318350 0.321625 0.325412 0.327118 0.330737 0.344778 0.348164 0.350950 0.353137 0.364567 0.367510 0.373400 0.390896 0.399282 0.404375 0.409517 0.418406 0.423510 0.429059 0.434226 0.440862 0.446915 0.450549 0.453464 0.464893 0.477385 0.496380 0.501882 0.506859 0.529095 0.534877 0.537910 0.554357 0.576146 0.578456 0.600974 0.619009 0.622032 0.638846 0.666159 0.683480 0.691912 0.698405 0.743919 0.758859 0.762691 0.801388 0.805724 0.829782 0.840304 0.867890 0.868972 0.909859 0.919601 0.922158 0.933179 0.967543 0.979719 0.983866 0.998526 1.012621 1.028431 1.052030 1.052872 1.064917 1.071894 1.090092 1.093325 1.097802 1.114521 1.131190 1.142719 1.150757 1.166104 1.178797 1.276255 1.297788 1.307360 1.316114 1.320956 1.396290 1.410348 1.447900 1.505683 1.568513 1.700253 22.308365 22.431464 22.524371 22.524680 22.568546 22.572205 22.587728 22.618360 22.633170 22.663023 22.673228 22.700985 22.730822 22.756693 22.802245 31.556350 41.570437 29.117331 22.047488 15.956783 15.957222 15.956738 15.957952 15.957984 15.957701 15.956011 15.955677 15.953369 15.954145 15.954354 15.955311 15.954438 15.954627 15.955181 2.619554 1.824579 1.432269 1.506380 1.487564 1.477015 1.576036 1.550416 1.596987 1.439229 1.543456 1.466445 1.466410 1.608626 1.420759 1.160220 1.163443 1.237295 1.191549 1.006247 1.274969 1.361238 1.186256 1.007145 1.457489 1.292640 1.158271 0.993790 1.218486 1.282688 1.204452 1.177588 1.916335 1.416563 1.311016 1.123461 1.385243 1.448957 1.476017 1.422470 1.319076 1.403377 1.142389 2.315534 1.569737 1.779725 1.363856 1.593250 1.646869 1.427565 1.121785 1.074893 1.106672 1.179577 1.101605 1.606519 1.134601 1.107526 1.111387 1.243865 1.061946 0.939855 1.179718 1.225623 1.202819 1.143913 1.163531 1.181525 1.285448 1.230885 1.336852 1.528510 1.504826 1.257231 1.300564 1.558905 1.197161 1.066558 1.585140 1.672500 1.563606 1.420458 1.458394 1.648486 1.702820 1.503746 1.541551 1.569734 1.845639 1.928025 1.266830 1.317500 1.784032 1.974741 1.667248 1.709680 1.345011 1.471750 1.877100 1.915177 1.731096 1.864452 2.221331 1.475641 1.742585 2.051521 1.978721 1.628209 2.300840 2.153839 2.281804 2.274068 2.503363 1.625337 1.764914 1.802203 1.745282 2.359509 2.327462 2.308809 2.569987 2.242821 2.222649 2.395846 2.276001 2.443553 3.049998 2.150105 2.227963 1.855533 2.086975 2.082768 2.413452 2.415460 2.565820 2.242896 2.575865 3.066805 2.953923 2.632996 2.939023 2.736116 3.041275 2.864678 2.787190 2.947197 3.012575 3.089259 2.872976 2.659942 2.891957 2.738754 2.829949 2.598772 2.669192 2.866279 2.552220 2.764193 2.730681 2.921732 2.659207 2.624329 2.721499 2.672051 2.688036 2.660411 2.741933 2.876703 2.811653 2.827775 2.967696 3.032548 4.014572 5.175581 57.412951 57.410489 57.407590 57.391591 57.394289 57.414775 57.407846 57.388442 57.402609 57.397857 57.400008 57.390120 57.382390 57.400669 57.382875 80.069623 105.843332 7.082839591543D+02 PT2991.600S 2018-04-21T05:33:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.190523 -0.171154 -0.277004 -0.594385 -0.564087 0.589773 0.530788 0.146619 -0.538351 -0.522406 -0.429211 -0.845202 0.462086 -0.364360 -0.397866 -0.647123 -0.646377 0.239076 0.242059 0.239131 0.257251 0.240580 0.259150 0.236260 0.227981 0.240381 0.234046 0.238029 0.222355 0.221093 0.223731 0.231526 0.225440 0.223822 0.225749 0.231125 0.00000 -9.93124 -9.93099 -9.91130 -9.90647 -9.90211 -9.89835 -9.89765 -9.89703 -9.89674 -9.89499 -9.89365 -9.89313 -0.92508 -0.86556 -0.77653 -0.75730 -0.71105 -0.67656 -0.67204 -0.65526 -0.65256 -0.62759 -0.60026 -0.55129 -0.53958 -0.51463 -0.50586 -0.47393 -0.45912 -0.43687 -0.42083 -0.41452 -0.41259 -0.40641 -0.39753 -0.38767 -0.37649 -0.37192 -0.37035 -0.36557 -0.36033 -0.35421 -0.34474 -0.34108 -0.33932 -0.32780 -0.32451 -0.31873 -0.29683 -0.29511 -0.28669 -0.27723 -0.24234 -0.22512 -0.21801 -0.18214 -0.15883 -0.08006 -0.02991 -0.01228 0.02356 0.06914 0.07894 0.08641 0.08767 0.09342 0.09932 0.10814 0.11028 0.12018 0.12626 0.13347 0.13910 0.14040 0.14253 0.14467 0.15464 0.15937 0.16198 0.16858 0.16931 0.18132 0.18241 0.19604 0.19924 0.20354 0.20843 0.21446 0.21641 0.22579 0.23329 0.23577 0.24635 0.24851 0.26387 0.26544 0.28295 0.30261 0.30487 0.30887 0.31835 0.32163 0.32541 0.32712 0.33074 0.34478 0.34816 0.35095 0.35314 0.36457 0.36751 0.37340 0.39090 0.39928 0.40438 0.40952 0.41841 0.42351 0.42906 0.43423 0.44086 0.44691 0.45055 0.45346 0.46489 0.47739 0.49638 0.50188 0.50686 0.52909 0.53488 0.53791 0.55436 0.57615 0.57846 0.60097 0.61901 0.62203 0.63885 0.66616 0.68348 0.69191 0.69840 0.74392 0.75886 0.76269 0.80139 0.80572 0.82978 0.84030 0.86789 0.86897 0.90986 0.91960 0.92216 0.93318 0.96754 0.97972 0.98387 0.99853 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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-95.7022 19.4685 2.9006 -2.6984 8.1894 -12.0357 3.8463 19.4685 2.9006 -2.6984 -174.5859 19.8403 1.7249 -15.4433 81.0989 20.0219 -11.7797 -3.8681 6.3439 -2.2516 -6362.3010 -916.5061 -558.3113 323.8801 58.7455 97.6641 -39.4612 15.3689 -31.6178 -1496.3829 -1225.0134 -241.2674 -50.0093 31.2236 -12.4555 0 -711.9972709 6.006E-9 1.909E-5 6.0886084,-8.9482501,2.8596418,14.4743816,2.1565242,-2.0061723 C01 [X(C15H19N1O1)] -1.9941706 1.6682966 0.4597384 @ -0.000028833 0.000067133 0.000005651 -0.000059252 0.000030765 0.000003449 -0.000017864 0.000019394 -0.000012539 0.000018754 0.000001372 0.000010765 0.000023494 0.000002080 0.000015114 -0.000000083 -0.000006642 0.000004030 0.000003992 -0.000003379 0.000006396 0.000023376 -0.000107054 -0.000034811 0.000000233 0.000041347 -0.000000578 -0.000001917 0.000006678 -0.000003816 -0.000003980 -0.000002659 0.000001268 -0.000023837 -0.000011833 0.000012986 -0.000014947 0.000015656 0.000001904 -0.000015578 0.000005134 -0.000017547 -0.000006237 -0.000002740 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AuxInfo=1/0/N:12,16,17,10,11,14,15,4,9,5,7,6,3,13,8,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,17.1/rA:36O1NCCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5;s7s8;s6;s6;s7;s2;s10s13;s11s13;s2;s2;s3;s4;s4;s5;s5;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000297903 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:12,16,17,10,11,14,15,4,9,5,7,6,3,13,8,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,17.1/rA:36O1NCCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5;s7s8;s6;s6;s7;s2;s10s13;s11s13;s2;s2;s3;s4;s4;s5;s5;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19701.inp" -scrdir="/scratch/" chk=000297903-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 000297903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000053 0.036008 0.010454 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.934312e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1124.5873941693 208 484 208 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:12,16,17,10,11,14,15,4,9,5,7,6,3,13,8,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,17.1/rA:36O1NCCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5;s7s8;s6;s6;s7;s2;s10s13;s11s13;s2;s2;s3;s4;s4;s5;s5;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.960291 0.000000 3.705639 5.820353 0.000000 4.232362 6.575892 1.554172 0.000000 2.448761 6.585162 1.553228 2.533821 0.000000 4.960726 4.294859 1.525528 2.560274 2.565172 0.000000 3.651180 8.067602 2.564671 1.521066 2.927238 3.917916 0.000000 1.270470 8.085220 2.566300 2.962103 1.532061 3.927824 2.504286 0.000000 2.400071 8.657507 2.897193 2.520840 2.567294 4.390273 1.372164 1.478558 0.000000 5.880276 3.753611 2.562349 3.638448 3.658125 1.416697 4.945733 4.944682 5.420255 0.000000 5.613324 3.753635 2.575503 3.191598 3.182160 1.419304 4.588908 4.614711 5.102842 2.417703 0.000000 4.924284 9.053193 3.913564 2.582601 4.435864 5.120673 1.511691 3.902361 2.524427 6.049092 5.721958 0.000000 7.620890 1.400864 4.419491 5.217379 5.226494 2.893997 6.693950 6.710483 7.262183 2.468113 2.469814 7.728056 0.000000 7.135461 2.469312 3.869246 4.832121 4.850159 2.472858 6.233250 6.237577 6.761645 1.408751 2.810736 7.277181 1.430440 0.000000 6.913065 2.469761 3.875487 4.498549 4.496069 2.471494 5.948214 5.974502 6.504769 2.807633 1.406836 7.001739 1.432266 2.444319 0.000000 9.832363 1.466653 6.673168 7.512174 7.525988 5.185949 8.982701 8.991172 9.566592 4.287632 4.952269 9.942028 2.482817 2.878899 3.808108 0.000000 9.665565 1.466822 6.678245 7.296246 7.294068 5.186475 8.781927 8.803964 9.381144 4.952145 4.287342 9.737505 2.484487 3.808255 2.880557 2.540355 0.000000 3.794783 6.246133 1.109673 2.156241 2.158252 2.144999 2.819968 2.786897 3.041009 2.603345 3.458744 4.056905 4.871643 4.011274 4.616460 6.889761 7.274188 0.000000 4.670317 6.393833 2.191636 1.111582 2.862539 2.771323 2.153715 3.439806 3.091097 4.030403 2.867450 3.007633 5.098946 5.024213 4.136035 7.489261 6.904415 3.079999 0.000000 5.205041 6.460641 2.193615 1.107697 3.498219 2.817949 2.165156 3.948344 3.361764 3.574285 3.525148 2.687759 5.163104 4.682216 4.641302 7.282178 7.258240 2.472110 1.766732 0.000000 2.596494 6.457181 2.210497 3.509690 1.103924 2.823978 3.946240 2.156190 3.444688 3.621087 3.482823 5.455446 5.162074 4.715361 4.607435 7.296545 7.223724 2.519609 3.872414 4.363424 0.000000 2.940898 6.479524 2.191453 2.813361 1.110327 2.821914 3.299111 2.146958 3.048633 4.105305 2.908867 4.726438 5.180737 5.110901 4.197668 7.581985 6.975129 3.083766 2.693206 3.842811 1.776191 0.000000 2.623219 9.753291 3.975790 3.529063 3.545557 5.480110 2.155278 2.192912 1.097118 6.469242 6.191249 2.764826 8.357157 7.828258 7.595287 10.648771 10.473452 4.001085 4.058558 4.267637 4.316181 3.987306 0.000000 5.816978 4.629279 2.760654 3.859385 3.884404 2.174101 4.962038 4.946644 5.363187 1.097877 3.417481 6.015716 3.452922 2.162578 3.905439 4.907316 5.923234 2.334197 4.506142 3.705411 3.780981 4.575921 6.334645 0.000000 5.333186 4.622904 2.793776 3.082119 3.052296 2.184194 4.316224 4.348713 4.784584 3.421846 1.098111 5.423347 3.450769 3.908603 2.155222 5.918319 4.897782 3.850031 2.446273 3.630711 3.548459 2.437984 5.827287 4.338228 0.000000 4.946473 10.082641 4.724014 3.533464 4.991678 6.045470 2.182417 4.138977 2.662856 6.987185 6.663257 1.102774 8.738735 8.262223 7.984373 10.974633 10.761779 4.793642 3.940765 3.754603 5.974323 5.293578 2.440698 6.889852 6.300129 0.000000 5.613796 8.992909 4.333512 2.827153 4.889269 5.336444 2.166791 4.547335 3.275842 6.351287 5.687486 1.108085 7.728308 7.458823 6.893053 9.968405 9.539371 4.691466 2.854935 2.862484 5.967460 4.953748 3.579581 6.480594 5.271304 1.793277 0.000000 5.581932 9.028363 4.137859 2.884999 4.948539 5.239568 2.166835 4.538253 3.235708 5.945197 5.989574 1.108072 7.734259 7.150747 7.185212 9.788541 9.818318 4.061290 3.500694 2.577891 5.891885 5.384422 3.501468 5.781312 5.874171 1.793126 1.772875 0.000000 7.898482 2.725761 4.722648 5.705720 5.727251 3.448437 7.054902 7.051996 7.570974 2.160440 3.904042 8.049179 2.196758 1.093710 3.447106 2.532519 4.186093 4.661335 6.000835 5.450781 5.498060 6.091988 8.607438 2.464139 5.002034 9.025123 8.289631 7.811647 0.000000 7.539802 2.723001 4.734074 5.197339 5.187908 3.448282 6.602750 6.635301 7.160160 3.901109 2.158981 7.602017 2.196785 3.445904 1.093824 4.183158 2.530831 5.575597 4.634922 5.389402 5.334790 4.684163 8.228757 4.998972 2.453712 8.568737 7.364049 7.869887 4.370163 0.000000 9.578570 2.144824 6.655869 7.682402 7.396402 5.232121 9.089739 8.842510 9.538664 4.211951 5.178098 10.147955 2.823440 2.876006 4.177397 1.109932 3.279607 6.765922 7.766998 7.530362 7.015544 7.544779 10.600619 4.693121 6.183049 11.136911 10.284859 10.001933 2.336351 4.674427 0.000000 10.000758 2.143657 6.650767 7.373390 7.690213 5.227494 8.834340 9.087798 9.521030 4.203743 5.176875 9.674886 2.819452 2.866638 4.177015 1.109733 3.291302 6.762494 7.434124 6.988174 7.549044 7.842926 10.587340 4.684179 6.185113 10.725101 9.712052 9.405553 2.324350 4.677524 1.792893 0.000000 10.836202 2.107465 7.709313 8.506403 8.520470 6.203816 9.993820 10.006272 10.593487 5.371983 5.833097 10.931375 3.389625 3.964500 4.577104 1.101560 2.577548 7.969893 8.409603 8.273104 8.283898 8.504157 11.681542 6.008864 6.729053 11.975414 10.900770 10.788945 3.620740 4.736392 1.787213 1.786656 0.000000 9.315955 2.144178 6.653907 7.357921 7.035935 5.223894 8.784409 8.550519 9.252412 5.170622 4.201844 9.839443 2.819753 4.172104 2.869463 3.283362 1.109726 7.327404 6.909298 7.485493 6.895752 6.614618 10.329158 6.180221 4.672146 10.814504 9.653632 10.033907 4.673120 2.327838 3.753994 4.171129 3.354635 0.000000 10.705866 2.107256 7.712816 8.348841 8.346689 6.203978 9.844236 9.863209 10.452952 5.832759 5.371620 10.778721 3.390404 4.576403 3.965955 2.577025 1.101535 8.252047 7.979823 8.259047 8.225970 8.052847 11.547318 6.734987 5.999296 11.814683 10.577099 10.815827 4.738554 3.619261 3.343415 3.360620 2.137152 1.786841 0.000000 9.768030 2.144492 6.668497 7.053249 7.362023 5.237892 8.538944 8.822692 9.253555 5.184299 4.213865 9.369555 2.827787 4.183555 2.877889 3.287109 1.109786 7.346004 6.548360 6.959135 7.455725 6.967548 10.335087 6.195476 4.685385 10.408901 9.057479 9.459588 4.684814 2.331962 4.167370 3.774027 3.349784 1.793309 1.786621 0.000000 C15H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:12,16,17,10,11,14,15,4,9,5,7,6,3,13,8,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,17.1/rA:36O1NCCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5;s7s8;s6;s6;s7;s2;s10s13;s11s13;s2;s2;s3;s4;s4;s5;s5;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1361106 0.1828866 0.1747318 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= 9870 NPrTT= 49869 LenC2= 8650 LenP2D= 28132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.07D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.669466159150 -711.782835532717 -0.113369373567 -711.858215604489 -0.075380071772 -709.657732226591 2.200483377899 -711.733431468065 -2.075699241474 -711.987840793277 -0.254409325213 -711.995983084353 -0.008142291075 -711.996825876891 -0.000842792538 -711.997122025061 -0.000296148170 -711.997123946006 -0.000001920945 -711.997223451188 -0.000099505182 -711.997223581570 -0.000000130382 -711.997223761904 -0.000000180333 -711.997223899561 -0.000000137657 -711.997223930223 -0.000000030662 -711.997223932087 -0.000000001864 -711.997223932186 -0.000000000099 -711.997223932226 -0.000000000040 -711.997223932219 0.000000000007 -711.997223932 19 7.082841831086e+02 -3.904535897965e+03 1.359667096755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812855. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 4.67D+02 1.39D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 1.35D+02 2.85D+00. 108 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 6.62D-01 8.58D-02. 108 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 1.81D-04 1.86D-03. 64 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 1.21D-08 1.21D-05. 4 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 8.26D-13 8.34D-08. 3 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 6.26D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 503 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.685 7.115 146.398 -2.910 -1.235 137.737 405.563 43.768 292.038 -8.329 -6.551 272.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2286.300S 2018-04-21T05:43:26.000+02:00 -18.73348 -14.02048 -9.97038 -9.94122 -9.93404 -9.93124 -9.93098 -9.91130 -9.90647 -9.90211 -9.89834 -9.89765 -9.89702 -9.89672 -9.89499 -9.89366 -9.89313 -0.92508 -0.86556 -0.77653 -0.75729 -0.71105 -0.67655 -0.67204 -0.65525 -0.65256 -0.62759 -0.60025 -0.55128 -0.53958 -0.51462 -0.50586 -0.47392 -0.45912 -0.43687 -0.42082 -0.41451 -0.41259 -0.40641 -0.39753 -0.38767 -0.37649 -0.37191 -0.37035 -0.36557 -0.36033 -0.35421 -0.34474 -0.34108 -0.33932 -0.32780 -0.32450 -0.31873 -0.29683 -0.29511 -0.28669 -0.27723 -0.24233 -0.22511 -0.21801 -0.18214 -0.15882 -0.08005 -0.02990 -0.01228 0.02356 0.06915 0.07894 0.08641 0.08768 0.09342 0.09932 0.10815 0.11029 0.12018 0.12627 0.13347 0.13912 0.14045 0.14253 0.14466 0.15463 0.15936 0.16198 0.16859 0.16932 0.18132 0.18241 0.19604 0.19925 0.20354 0.20843 0.21446 0.21641 0.22579 0.23330 0.23577 0.24635 0.24851 0.26387 0.26544 0.28296 0.30262 0.30489 0.30890 0.31836 0.32163 0.32539 0.32708 0.33075 0.34478 0.34816 0.35094 0.35313 0.36457 0.36751 0.37340 0.39090 0.39927 0.40438 0.40950 0.41840 0.42351 0.42906 0.43424 0.44089 0.44691 0.45056 0.45346 0.46490 0.47738 0.49639 0.50190 0.50686 0.52908 0.53489 0.53790 0.55437 0.57616 0.57846 0.60099 0.61901 0.62206 0.63886 0.66617 0.68352 0.69188 0.69844 0.74392 0.75886 0.76268 0.80138 0.80571 0.82978 0.84030 0.86790 0.86897 0.90986 0.91960 0.92216 0.93319 0.96755 0.97973 0.98387 0.99853 1.01262 1.02843 1.05202 1.05288 1.06492 1.07189 1.09009 1.09329 1.09779 1.11452 1.13119 1.14273 1.15076 1.16612 1.17880 1.27626 1.29779 1.30736 1.31612 1.32098 1.39632 1.41035 1.44792 1.50569 1.56852 1.70025 22.30837 22.43147 22.52438 22.52468 22.56855 22.57221 22.58773 22.61836 22.63317 22.66302 22.67324 22.70099 22.73083 22.75670 22.80225 31.55637 41.57044 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.232580 -0.153035 -0.271532 -0.573441 -0.551208 0.583365 0.489832 0.166738 -0.505386 -0.502203 -0.417450 -0.826045 0.399269 -0.356926 -0.383101 -0.646974 -0.647173 0.234929 0.235002 0.234975 0.259546 0.231007 0.253750 0.227489 0.218184 0.239662 0.231352 0.233657 0.234696 0.233697 0.232736 0.231686 0.215398 0.232899 0.216002 0.231184 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C C C C C C C C C C -0.232580 -0.153035 -0.036603 -0.103464 -0.060655 0.583365 0.489832 0.166738 -0.251637 -0.274715 -0.199266 -0.121375 0.399269 -0.122230 -0.149404 0.032846 0.032912 0.00000 1.98289879e+00 1.74025894e+00 -1.04609027e-01 2.57685181e+02 7.11511746e+00 1.46398293e+02 -2.90999816e+00 -1.23524021e+00 1.37737225e+02 -9.5103 -6.2241 -0.0004 0.0005 0.0008 9.7417 23.5236 41.2514 64.2977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3619 41.2079 64.2096 75.9803 93.4466 101.9143 136.2232 144.3601 167.0703 195.0654 206.5361 208.8273 237.4421 282.8546 300.8202 376.4571 401.1997 411.9453 418.6773 438.5813 470.5003 485.7907 500.3328 533.7698 547.2980 550.7899 613.6647 641.2350 719.0713 736.5196 802.4079 805.9416 812.3355 825.2160 874.6673 893.4412 905.1723 908.8575 934.8908 946.2108 948.4786 997.8090 1007.4049 1012.3184 1051.1825 1056.9677 1102.7714 1110.0114 1111.1012 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