Gaussian 09 GINC-KIMIK2075 CBGUSER 000201477 EM64L-G09RevD.01 3-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 210.1665999999999 0 1 AuxInfo=1/0/N:17,15,16,3,4,8,9,13,14,5,6,7,10,11,12,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,6.2,7.2,8.3,9.3,15.3/rA:36ONCCCCCC2C2CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s8;s1s9;s1;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5229.inp" -scrdir="/scratch/" chk=000201477.chk nprocshared=4 mem=3GB #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 000201477 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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 10 11 5 6 7 4 5 18 19 6 20 21 22 23 24 25 8 26 27 9 10 30 31 12 28 29 13 14 15 32 16 33 17 34 17 35 36 1.4572 1.449 1.5024 1.5012 1.505 1.5397 1.545 1.1021 1.1017 1.5451 1.1016 1.1024 1.1035 1.1119 1.1111 1.1056 1.4455 1.1202 1.1186 1.2068 1.4411 1.1105 1.1102 1.5058 1.1066 1.1067 1.4009 1.4037 1.3975 1.0933 1.397 1.0873 1.3983 1.0886 1.3991 1.0884 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 4 4 4 5 5 18 3 3 3 6 6 20 2 2 2 3 3 22 2 2 2 4 4 24 2 2 2 8 8 26 1 1 1 9 9 30 1 1 1 12 12 28 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 6 7 7 5 18 19 18 19 19 6 20 21 20 21 21 3 22 23 22 23 23 4 24 25 24 25 25 8 26 27 26 27 27 9 30 31 30 31 31 12 28 29 28 29 29 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 112.6269 104.9602 111.0383 112.3684 105.7666 111.039 111.4777 111.1849 111.0631 106.3985 105.8784 111.5249 111.0651 111.0425 111.0475 106.3688 108.2837 112.476 106.1068 112.3356 110.6848 106.7827 108.2812 106.3092 112.1799 110.8711 112.2736 106.776 110.391 107.4492 113.1775 109.2365 109.5916 106.8522 105.2785 108.9699 108.7766 111.6569 111.8878 110.0911 106.2717 108.8559 109.0256 111.432 111.2109 109.9289 121.1758 118.8089 120.015 119.8913 119.3424 120.7662 119.777 120.4022 119.8209 120.1892 119.7824 120.0284 120.2426 119.8212 119.9362 119.8849 120.0881 120.0271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 7 8 7 8 8 9 8 9 9 10 9 10 25 32 25 32 -1 -1 -2 -2 180.4383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2313 180.4587 179.8821 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 11 11 11 10 10 10 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 2 2 2 26 26 26 27 27 27 1 1 28 28 29 29 11 11 14 14 11 11 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 35 1 1 1 1 1 1 2 2 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 30 31 12 28 29 3 22 23 3 22 23 4 24 25 4 24 25 8 26 27 8 26 27 6 20 21 6 20 21 6 20 21 2 22 23 2 22 23 2 22 23 2 24 25 2 24 25 2 24 25 1 30 31 1 30 31 1 30 31 13 14 13 14 13 14 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 -178.6866 -58.7899 61.2446 -179.0016 60.8718 -59.0461 -25.6949 -150.4334 93.1615 95.9612 -28.7773 -145.1824 25.5286 -93.654 149.9834 -95.254 145.5634 29.2008 177.102 58.0707 -59.6487 -65.6801 175.2885 57.5691 -0.2367 120.6594 -120.8798 120.4891 -118.6149 -0.1541 -121.0608 -0.1647 118.2961 16.0741 140.896 -99.8424 -104.5567 20.2652 139.5268 137.1672 -98.0109 21.2507 -15.6873 100.5746 -140.0863 -136.8954 -20.6335 98.7056 104.9673 -138.7708 -19.4317 109.7748 -8.3055 -132.416 -132.3309 109.5888 -14.5217 -15.6745 -133.7548 102.1348 3.4458 -176.7407 121.8873 -58.2993 -115.0796 64.7339 179.8204 -0.2697 0.0091 179.9191 -179.7833 0.2286 0.0323 -179.9557 -0.0441 179.9693 -179.9527 0.0606 -0.0391 179.9812 179.949 -0.0307 0.0374 -179.9735 -179.976 0.0131 0.0044 -179.9847 179.9841 -0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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= 8219 LenP2D= 26178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.91D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00099 0.00366 0.00447 0.00547 0.00867 0.00974 0.01526 0.02040 0.02086 0.02098 0.02106 0.02110 0.02113 0.02116 0.02120 0.02216 0.02376 0.03009 0.03159 0.03259 0.03748 0.04086 0.04358 0.04788 0.05013 0.05130 0.05450 0.05656 0.05765 0.06067 0.06267 0.06392 0.06924 0.07001 0.07529 0.08205 0.08479 0.08670 0.08985 0.09417 0.09682 0.11052 0.11551 0.11728 0.11818 0.13713 0.13813 0.13990 0.15984 0.15996 0.16000 0.16000 0.16005 0.16228 0.18256 0.20813 0.21999 0.22002 0.22218 0.23186 0.23434 0.23985 0.25071 0.26247 0.26590 0.28150 0.28770 0.31161 0.31417 0.31683 0.31802 0.32343 0.32454 0.32561 0.32695 0.32887 0.32944 0.32953 0.33177 0.33408 0.33431 0.33492 0.33632 0.34020 0.34325 0.34978 0.35003 0.35089 0.35105 0.36934 0.37740 0.38831 0.39690 0.40855 0.41669 0.42964 0.45435 0.45820 0.45883 0.47582 1.00053 RFO step: Lambda=-3.26668319D-08. 1 2 3 0.00152107 0.00000485 0.00000000 0.00000099 0.00000054 0.00000054 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 A67 A68 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 2.79120 2.76927 2.82414 2.82410 2.83075 2.95873 2.96376 2.08825 2.08621 2.96974 2.08641 2.08684 2.08598 2.09077 2.09009 2.08289 2.78213 2.09225 2.11655 2.33018 2.76550 2.10451 2.10486 2.87167 2.10585 2.10765 2.67371 2.67983 2.67283 2.06609 2.66829 2.07504 2.67093 2.07138 2.67408 2.07111 2.07094 1.93912 1.79780 1.94540 1.97577 1.81574 1.93426 1.96126 1.93404 1.94605 1.87360 1.82293 1.95251 1.93897 1.93755 1.94069 1.87252 1.86043 1.93637 1.88325 1.98373 1.91590 1.88205 1.86599 1.88394 1.92579 1.91905 1.98357 1.88342 1.97446 1.87139 1.97394 1.90409 1.87687 1.85893 1.91721 1.91320 1.91265 1.91733 1.92316 1.87992 1.90822 1.92100 1.91655 1.92274 1.92149 1.87368 2.11810 2.08302 2.08202 2.09698 2.07223 2.11396 2.10354 2.09245 2.08719 2.10213 2.08770 2.09335 2.09551 2.09160 2.09607 2.08619 2.09966 2.09734 3.14320 3.16866 3.10403 3.14999 -3.13419 -1.02587 1.03381 -3.11609 1.05286 -1.00619 -0.67283 -2.84096 1.38411 1.45106 -0.71707 -2.77519 0.63938 -1.42453 2.80444 -1.46382 2.75545 0.70124 -3.12485 1.05834 -0.98555 -1.10773 3.07545 1.03157 -0.04878 2.04841 -2.14262 2.03057 -2.15542 -0.06327 -2.15642 -0.05923 2.03293 0.44413 2.58277 -1.59117 -1.63537 0.50327 2.61251 2.56194 -1.58260 0.52664 -0.36097 1.67989 -2.49010 -2.46816 -0.42730 1.68589 1.73172 -2.51061 -0.39742 1.76165 -0.34604 -2.41084 -2.43151 1.74400 -0.32081 -0.42752 -2.53521 1.68318 0.12004 -3.03138 2.23321 -0.91821 -1.98685 1.14492 3.12997 -0.01698 -0.00179 3.13443 -3.12847 0.01471 0.00349 -3.13651 -0.00104 3.13971 -3.13714 0.00361 -0.00236 -3.14110 3.13765 -0.00109 0.00219 -3.14157 -3.13856 0.00087 -0.00050 -3.13993 3.13824 -0.00119 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 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0.00007 0.00002 0.00013 0.00009 -0.00010 -0.00002 0.00001 0.00001 -0.00001 -0.00005 -0.00006 0.00011 0.00006 -0.00004 -0.00002 -0.00004 0.00017 -0.00025 0.00003 0.00007 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00029 -0.00007 0.00000 0.00028 -0.00205 -0.00205 -0.00204 -0.00251 -0.00262 -0.00260 0.00013 0.00023 0.00014 0.00007 0.00017 0.00007 -0.00005 -0.00005 -0.00011 0.00011 0.00011 0.00005 0.00017 0.00017 0.00025 0.00010 0.00010 0.00018 0.00016 0.00015 0.00014 0.00023 0.00022 0.00021 0.00030 0.00029 0.00028 -0.00018 -0.00024 -0.00027 -0.00024 -0.00030 -0.00033 -0.00017 -0.00023 -0.00026 -0.00008 -0.00020 0.00004 -0.00013 -0.00025 -0.00001 -0.00004 -0.00016 0.00008 0.00224 0.00236 0.00235 0.00216 0.00228 0.00227 0.00214 0.00225 0.00225 0.00291 0.00257 0.00311 0.00277 0.00320 0.00286 -0.00036 -0.00055 -0.00001 -0.00020 0.00038 0.00042 0.00004 0.00008 -0.00005 -0.00002 0.00015 0.00017 -0.00002 0.00004 -0.00005 0.00001 0.00008 0.00001 0.00005 -0.00002 -0.00005 0.00003 -0.00011 -0.00003 2.79118 2.76929 2.82420 2.82421 2.83080 2.95861 2.96378 2.08825 2.08622 2.96972 2.08642 2.08685 2.08599 2.09077 2.09007 2.08288 2.78209 2.09226 2.11655 2.33019 2.76551 2.10449 2.10487 2.87169 2.10583 2.10764 2.67373 2.67980 2.67281 2.06609 2.66830 2.07504 2.67094 2.07138 2.67406 2.07111 2.07094 1.93908 1.79781 1.94526 1.97577 1.81575 1.93428 1.96134 1.93409 1.94590 1.87360 1.82303 1.95254 1.93897 1.93748 1.94067 1.87249 1.86045 1.93635 1.88333 1.98365 1.91585 1.88210 1.86593 1.88384 1.92573 1.91912 1.98359 1.88355 1.97455 1.87129 1.97392 1.90410 1.87688 1.85892 1.91716 1.91314 1.91276 1.91739 1.92312 1.87991 1.90818 1.92117 1.91629 1.92276 1.92157 1.87370 2.11807 2.08305 2.08201 2.09699 2.07223 2.11395 2.10354 2.09246 2.08719 2.10212 2.08772 2.09334 2.09551 2.09160 2.09607 2.08619 2.09965 2.09735 3.14350 3.16859 3.10403 3.15028 -3.13624 -1.02792 1.03177 -3.11860 1.05024 -1.00879 -0.67269 -2.84073 1.38425 1.45113 -0.71690 -2.77511 0.63933 -1.42458 2.80433 -1.46371 2.75557 0.70129 -3.12467 1.05851 -0.98530 -1.10763 3.07555 1.03175 -0.04862 2.04856 -2.14248 2.03080 -2.15521 -0.06306 -2.15612 -0.05894 2.03321 0.44395 2.58253 -1.59144 -1.63561 0.50297 2.61219 2.56177 -1.58283 0.52638 -0.36104 1.67969 -2.49007 -2.46828 -0.42755 1.68588 1.73168 -2.51077 -0.39734 1.76388 -0.34368 -2.40849 -2.42934 1.74628 -0.31853 -0.42539 -2.53295 1.68542 0.12295 -3.02882 2.23633 -0.91544 -1.98364 1.14777 3.12962 -0.01753 -0.00181 3.13423 -3.12809 0.01513 0.00354 -3.13643 -0.00109 3.13969 -3.13699 0.00379 -0.00237 -3.14106 3.13760 -0.00108 0.00227 -3.14156 -3.13850 0.00085 -0.00054 -3.13990 3.13813 -0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.007998 0.001521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.203690e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 10 11 5 6 7 4 5 18 19 6 20 21 22 23 24 25 8 26 27 9 10 30 31 12 28 29 13 14 15 32 16 33 17 34 17 35 36 1.477 1.4654 1.4945 1.4945 1.498 1.5657 1.5684 1.1051 1.104 1.5715 1.1041 1.1043 1.1039 1.1064 1.106 1.1022 1.4722 1.1072 1.12 1.2331 1.4634 1.1137 1.1138 1.5196 1.1144 1.1153 1.4149 1.4181 1.4144 1.0933 1.412 1.0981 1.4134 1.0961 1.4151 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 6 4 4 4 5 5 18 3 3 3 6 6 20 2 2 2 3 3 22 2 2 2 4 4 24 2 2 2 8 8 26 1 1 1 9 9 30 1 1 1 12 12 28 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 6 7 7 5 18 19 18 19 19 6 20 21 20 21 21 3 22 23 22 23 23 4 24 25 24 25 25 8 26 27 26 27 27 9 30 31 30 31 31 12 28 29 28 29 29 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 111.1037 103.0062 111.4633 113.2034 104.0344 110.8249 112.372 110.8124 111.5006 107.3492 104.4464 111.8707 111.0951 111.0133 111.1935 107.2873 106.5945 110.946 107.9023 113.6593 109.7728 107.8333 106.9135 107.9419 110.3398 109.9532 113.6503 107.9121 113.128 107.2226 113.0983 109.0964 107.5368 106.5086 109.8481 109.618 109.587 109.855 110.1891 107.7117 109.3331 110.0652 109.81 110.1647 110.0935 107.3538 121.358 119.3485 119.2911 120.1479 118.7303 121.1211 120.5238 119.8888 119.5874 120.4433 119.6167 119.94 120.0639 119.84 120.0959 119.5297 120.3014 120.1687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 7 8 7 8 9 8 9 10 9 25 32 25 -1 -1 -2 180.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.5508 177.8477 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 11 11 11 10 10 10 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 2 2 2 26 26 26 27 27 27 1 1 28 28 29 29 11 11 14 14 11 11 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 1 1 1 1 1 1 2 2 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 30 31 12 28 29 3 22 23 3 22 23 4 24 25 4 24 25 8 26 27 8 26 27 6 20 21 6 20 21 6 20 21 2 22 23 2 22 23 2 22 23 2 24 25 2 24 25 2 24 25 1 30 31 1 30 31 1 30 31 13 14 13 14 13 14 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 -179.5759 -58.7782 59.2329 -178.539 60.3247 -57.6507 -38.5502 -162.7749 79.3039 83.1394 -41.0853 -159.0064 36.6339 -81.6197 160.6825 -83.8705 157.8759 40.1781 -179.0406 60.6381 -56.4677 -63.4683 176.2105 59.1046 -2.795 117.3652 -122.7631 116.3431 -123.4967 -3.625 -123.5536 -3.3934 116.4783 25.4466 147.982 -91.1675 -93.7 28.8354 149.6859 146.7882 -90.6764 30.1741 -20.6818 96.2505 -142.6724 -141.4149 -24.4825 96.5945 99.2203 -143.8474 -22.7703 100.9348 -19.8264 -138.131 -139.3151 99.9237 -18.3809 -24.4953 -145.2566 96.4389 6.8777 -173.6855 127.9537 -52.6095 -113.8379 65.5989 179.3343 -0.9731 -0.1027 179.5898 -179.2484 0.8427 0.2001 -179.7088 -0.0596 179.8921 -179.7446 0.2071 -0.1351 -179.9717 179.7741 -0.0625 0.1255 -179.9986 -179.826 0.0499 -0.0284 -179.9045 179.8078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:17,15,16,3,4,8,9,13,14,5,6,7,10,11,12,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,6.2,7.2,8.3,9.3,15.3/rA:36ONCCCCCC2C2CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s8;s1s9;s1;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.503813 0.000000 7.340763 2.469905 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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AuxInfo=1/0/N:17,15,16,3,4,8,9,13,14,5,6,7,10,11,12,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,6.2,7.2,8.3,9.3,15.3/rA:36ONCCCCCC2C2CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s8;s1s9;s1;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.692603 0.000000 7.313260 2.456010 0.000000 6.376707 2.463651 1.565693 0.000000 7.078960 1.494472 1.568355 2.470242 0.000000 5.508324 1.494451 2.479664 1.571519 2.339256 0.000000 4.879108 1.497967 3.147157 3.189847 2.472982 2.498264 0.000000 3.499418 2.478685 4.408828 4.021107 3.796535 3.026690 1.472242 0.000000 2.406476 3.580878 5.542084 4.946095 4.976904 3.870488 2.704881 1.233080 0.000000 1.477040 4.963795 6.936030 6.192519 6.399713 5.082362 4.168282 2.696257 1.463441 0.000000 1.465435 7.076494 8.754287 7.761684 8.494480 6.852500 6.302915 4.884016 3.712861 2.426487 0.000000 2.435411 7.986163 9.363223 8.262539 9.335442 7.575115 7.211159 5.895916 4.841038 3.762607 1.519620 0.000000 2.750970 7.738811 8.776390 7.658628 8.968843 7.225882 6.939253 5.797933 4.945773 4.224591 2.559062 1.414864 0.000000 3.758570 9.334130 10.742126 9.596320 10.705990 8.884862 8.597110 7.252688 6.152376 4.952427 2.536270 1.418104 2.444613 0.000000 4.163489 8.899050 9.694881 8.531090 10.051636 8.275876 8.128394 7.083421 6.306810 5.638265 3.854477 2.452040 1.414402 2.819062 0.000000 4.888666 10.315949 11.504316 10.306018 11.627472 9.757872 9.581962 8.315687 7.291148 6.202215 3.840650 2.457383 2.827527 1.411996 2.443692 0.000000 5.055000 10.125258 11.031482 9.828453 11.334583 9.489327 9.378570 8.246367 7.361329 6.493632 4.360526 2.841146 2.454395 2.449093 1.413396 1.415062 0.000000 7.324580 3.001801 1.105052 2.214211 2.216407 3.209846 3.178671 4.478089 5.621403 7.026870 8.785121 9.326179 8.647657 10.727957 9.518234 11.440783 10.894178 0.000000 8.360342 3.365550 1.103974 2.232922 2.224334 3.275693 4.211776 5.483880 6.611276 7.993616 9.789206 10.365958 9.747173 11.730261 10.611047 12.456980 11.946454 1.779736 0.000000 7.086751 3.343805 2.226721 1.104082 3.217928 2.221040 4.248506 4.993703 5.829979 6.984016 8.406060 8.821847 8.191062 10.099000 8.970068 10.740723 10.229093 2.983436 2.397939 0.000000 5.918039 3.059867 2.217091 1.104309 3.250423 2.223501 3.303184 3.956812 4.776512 5.952325 7.300271 7.647833 6.905768 8.989402 7.691521 9.606308 9.026856 2.356917 2.953300 1.778518 0.000000 7.463959 2.152073 2.251157 3.413321 1.103853 3.317094 2.603788 4.025320 5.244099 6.692691 8.883222 9.779271 9.432405 11.166014 10.543620 12.118383 11.839338 2.457337 2.817556 4.226199 4.022306 0.000000 7.786509 2.115201 2.204052 2.974706 1.106388 2.715228 3.386692 4.568359 5.677173 7.038619 9.155252 10.042305 9.743918 11.377672 10.837994 12.326980 12.084468 3.075924 2.408238 3.411186 3.950121 1.786232 0.000000 6.166638 2.115430 3.032559 2.208904 2.737947 1.106027 3.401362 3.847845 4.579278 5.671472 7.416004 8.178578 7.925711 9.420559 8.970871 10.315381 10.116126 3.966507 3.545593 2.385609 3.063256 3.785138 2.655202 0.000000 4.502932 2.143212 3.396069 2.252614 3.306078 1.102215 2.622821 2.591587 3.150512 4.207591 5.813624 6.504194 6.190816 7.798105 7.263511 8.674402 8.442317 3.932017 4.261417 2.850742 2.446333 4.168131 3.766005 1.785510 0.000000 5.536202 2.109940 3.643753 4.062097 2.690674 3.425510 1.107170 2.111841 3.245615 4.652791 6.905999 7.908992 7.713423 9.278919 8.933757 10.314667 10.164719 3.566572 4.620675 5.113736 4.248175 2.366384 3.553107 4.200385 3.672607 0.000000 5.037464 2.194261 2.873643 2.946879 2.753904 2.806494 1.120029 2.101353 3.209537 4.617522 6.496672 7.207305 6.727396 8.621789 7.800400 9.482147 9.122266 2.571711 3.963559 4.048773 2.751745 2.856828 3.814216 3.858153 2.913135 1.784668 0.000000 2.123644 7.235922 9.047698 7.990110 8.702055 6.943226 6.653648 5.218040 4.032319 2.688619 1.114366 2.172225 3.328420 2.793851 4.523052 4.147013 4.856356 9.207972 10.046224 8.553110 7.647147 9.161324 9.247789 7.351998 5.895709 7.277004 6.986165 0.000000 2.121148 7.557727 9.328036 8.469819 8.963101 7.528981 6.649021 5.213625 4.018935 2.663505 1.115322 2.172037 3.247221 2.881673 4.459124 4.200976 4.847253 9.294045 10.394630 9.197078 8.019281 9.232170 9.655627 8.130380 6.546549 7.097671 6.873646 1.796436 0.000000 2.127544 5.172286 7.294718 6.473197 6.658178 5.196194 4.662825 3.239379 2.118720 1.113660 2.672155 4.081886 4.744261 5.102757 6.131940 6.413380 6.854920 7.540749 8.299377 7.160185 6.372511 7.039884 7.143923 5.580133 4.314693 5.164090 5.270606 2.449518 3.007326 0.000000 2.127290 5.626249 7.638846 7.052359 7.005107 5.960698 4.668292 3.251084 2.123072 1.113846 2.675403 4.067609 4.664068 5.138469 6.056837 6.428744 6.822284 7.641679 8.716391 7.912088 6.804365 7.143540 7.676478 6.579338 5.171353 4.926427 5.122289 3.049127 2.424946 1.798790 0.000000 2.336140 6.786536 7.736534 6.670187 7.964716 6.305924 5.954341 4.904127 4.187142 3.746295 2.752213 2.164340 1.093328 3.429192 2.189615 3.920745 3.450842 7.572086 8.715793 7.256613 5.891287 8.411628 8.777307 7.079067 5.313771 6.747723 5.675871 3.588582 3.462094 4.408567 4.282207 0.000000 4.149970 9.726649 11.319166 10.197181 11.149579 9.347884 9.019959 7.611191 6.440140 5.104736 2.735627 2.183736 3.441053 1.098066 3.917111 2.174987 3.441283 11.359070 12.318065 10.711563 9.675134 11.591471 11.769719 9.815103 8.264847 9.641487 9.164235 2.683882 2.852165 5.088153 5.173885 4.335906 0.000000 4.778841 8.961356 9.479459 8.335007 9.997004 8.284195 8.199562 7.311158 6.689967 6.233573 4.732828 3.442086 2.175865 3.915178 1.096126 3.438264 2.178447 9.234250 10.346675 8.734298 7.413078 10.492793 10.815534 9.025161 7.337559 9.031817 7.734145 5.444281 5.353269 6.806986 6.703011 2.521246 5.013229 0.000000 5.873639 11.344900 12.572495 11.354486 12.675916 10.776984 10.630113 9.337205 8.279053 7.121440 4.711458 3.447920 3.923495 2.175992 3.438915 1.095982 2.181503 12.526979 13.519348 11.762189 10.670210 13.173750 13.352813 11.293875 9.685918 11.350170 10.559153 4.881197 4.966618 7.252100 7.291702 5.016678 2.499508 4.346932 0.000000 6.118323 11.034868 11.794789 10.574798 12.194797 10.341658 10.302061 9.226712 8.388171 7.568596 5.456399 3.937038 3.447915 3.442743 2.182130 2.182211 1.095893 11.628097 12.673511 10.921293 9.729087 12.714169 12.952384 10.968637 9.314020 11.106445 9.979091 5.930935 5.920746 7.937301 7.901163 4.359568 4.346147 2.513399 2.515381 0.000000 1.0494995 0.1338428 0.1229306 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= 194 194 194 195 195 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 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= 8111 LenP2D= 25750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.09D-03 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= 194 194 194 195 195 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.611605485396 -711.705051765853 -0.093446280457 -711.870471912641 -0.165420146788 -711.874116471232 -0.003644558591 -711.881884270449 -0.007767799216 -711.882455817615 -0.000571547166 -711.882547312365 -0.000091494750 -711.882553944244 -0.000006631880 -711.882494278514 0.000059665730 -711.882494403431 -0.000000124917 -711.882494438674 -0.000000035243 -711.882494506279 -0.000000067605 -711.882494511261 -0.000000004982 -711.882494511806 -0.000000000545 -711.882494511889 -0.000000000083 -711.882494511904 -0.000000000015 -711.882494512 16 7.087684831240e+02 -3.788580438615e+03 1.301752723989e+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= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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. -1.74908403e-01 5.39355403e-02 1.11645411e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 0.000771975 -0.006234658 -0.001301993 0.002964524 -0.007557796 -0.014173783 -0.007843533 -0.007511198 -0.004149686 0.005335458 -0.009174124 0.003493782 -0.006090646 0.012852959 0.009823401 -0.000344115 0.011381639 0.010836781 -0.016626244 -0.000276290 -0.002257922 -0.027999489 -0.014240092 -0.010274809 0.024250141 0.022587120 0.006664153 0.008142275 -0.000635707 0.000784821 -0.006124097 -0.004893863 -0.001848475 0.000873371 0.010014076 0.003053330 -0.012194838 -0.001929777 -0.002460074 0.001262888 0.001675289 0.000650706 -0.001819615 -0.007899461 -0.002701738 0.010576698 0.001653827 0.001965595 0.006200278 -0.008254806 -0.001594222 0.000689454 -0.000730811 -0.001932634 -0.001981854 -0.000153770 0.000463684 0.000044751 -0.000386477 0.001866095 0.001002827 -0.000733836 -0.001388224 0.002852539 0.002609248 -0.000764415 -0.000527476 -0.003643243 -0.001764157 0.000808443 -0.003520165 -0.000826723 -0.002064505 0.003661159 -0.002131115 0.003711098 -0.004864167 0.004812173 0.000417637 -0.000331321 -0.000577493 0.004127028 0.003911071 0.003029912 0.004029720 0.004908672 -0.000146998 -0.002141307 0.004281854 0.000249441 -0.002236445 0.004379240 0.001255727 0.000678138 0.001233975 0.000524117 0.002042325 0.006206946 0.002230530 -0.001718391 -0.004487218 -0.001600197 0.005211992 0.000416590 0.000928293 0.003718993 -0.004314884 -0.000737885 0.027999489 0.006631605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.892987260647 -711.893027374256 -0.000040113609 -711.893027421436 -0.000000047180 -711.893027532516 -0.000000111080 -711.893027553341 -0.000000020826 -711.893027557508 -0.000000004166 -711.893027557698 -0.000000000191 -711.893027557728 -0.000000000030 -711.893027557732 -0.000000000003 -711.893027558 9 7.081003914042e+02 -3.757251108924e+03 1.286394377512e+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= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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 -18.768834 -13.987941 -9.970201 -9.951051 -9.943393 -9.914852 -9.912672 -9.909036 -9.908111 -9.905797 -9.902538 -9.902193 -9.900139 -9.899752 -9.894493 -9.892160 -9.889659 -0.939010 -0.845844 -0.772191 -0.720270 -0.704246 -0.681577 -0.667804 -0.651996 -0.646162 -0.613309 -0.592084 -0.540262 -0.520130 -0.519699 -0.516344 -0.464639 -0.447130 -0.442238 -0.436490 -0.431816 -0.426527 -0.417489 -0.398445 -0.386307 -0.382230 -0.380892 -0.373619 -0.365823 -0.362549 -0.356067 -0.321891 -0.312712 -0.311617 -0.300523 -0.299594 -0.296463 -0.294971 -0.275451 -0.275396 -0.233950 -0.232436 -0.221201 -0.215910 -0.206031 -0.164494 -0.033792 -0.029115 -0.008082 0.007661 0.070377 0.079344 0.092888 0.096182 0.097872 0.097943 0.103795 0.109245 0.117297 0.124196 0.132599 0.134435 0.136924 0.138268 0.145514 0.149311 0.162727 0.164210 0.170856 0.177502 0.179998 0.185583 0.193581 0.195882 0.203101 0.210994 0.214720 0.220298 0.231314 0.232230 0.247187 0.251664 0.257176 0.261303 0.262644 0.267961 0.279702 0.284314 0.284680 0.289568 0.291850 0.305474 0.310010 0.315787 0.322743 0.333729 0.338513 0.341685 0.348120 0.351481 0.362337 0.370112 0.373646 0.379332 0.386937 0.393175 0.404107 0.409010 0.411033 0.415534 0.419693 0.422452 0.427136 0.443529 0.446685 0.448392 0.469374 0.481616 0.487040 0.491842 0.509151 0.520465 0.553428 0.578383 0.588592 0.609334 0.616995 0.629952 0.640533 0.652399 0.666254 0.709760 0.724002 0.746014 0.801950 0.830470 0.849903 0.868229 0.884288 0.888426 0.897669 0.911369 0.916660 0.924459 0.938086 0.943053 0.954091 0.974215 0.979223 1.008454 1.010996 1.024342 1.028283 1.054583 1.071180 1.078010 1.096660 1.120194 1.127903 1.144827 1.161558 1.165936 1.173983 1.201860 1.217484 1.230994 1.264458 1.273606 1.337822 1.350690 1.366926 1.488744 1.499580 1.510716 1.762980 22.318423 22.390657 22.495814 22.529263 22.558366 22.564775 22.595796 22.600852 22.625380 22.647610 22.662814 22.679500 22.685545 22.781102 22.837453 31.535635 41.534000 29.117702 22.049455 15.959285 15.958222 15.958252 15.958067 15.955250 15.948753 15.957804 15.955782 15.955742 15.955566 15.956103 15.956188 15.954714 15.958585 15.958523 2.464067 1.660446 1.499055 1.603813 1.516642 1.679041 1.609927 1.624189 1.449905 1.670737 1.644469 1.456704 1.478537 1.486771 1.371850 1.134135 1.201830 1.531833 1.165051 1.054953 1.012679 1.204009 1.356343 1.229711 1.184158 1.220586 1.184542 1.196276 1.348616 1.159658 1.450979 1.103394 1.132711 1.523352 1.250861 1.445816 1.297057 1.250034 1.908669 1.415037 1.278826 1.211054 1.328006 1.784670 1.755203 1.377566 1.400828 1.664566 1.492335 1.211423 1.272171 1.666442 1.157439 1.424835 1.331324 1.425416 1.214934 1.220781 1.495929 1.291142 1.160506 1.148859 1.206733 1.289411 1.247700 1.385093 1.305245 1.461024 1.536704 1.394970 1.352457 1.539613 1.694722 1.525999 1.449116 1.330977 1.302764 1.330246 1.302209 1.511188 1.201557 1.270354 1.342522 1.244233 1.209190 1.418774 1.267445 1.396297 1.541517 1.343265 1.544641 1.397015 1.210296 1.565960 1.762711 1.530415 1.692416 1.621734 1.510848 1.894821 1.780798 1.627871 1.758380 1.578092 1.505028 2.117952 1.849623 1.601114 1.744781 2.268674 2.062312 1.934993 2.158938 2.481570 2.186771 1.678294 2.009983 1.654036 1.749089 1.934964 1.709364 1.871981 2.016406 1.715552 2.070049 1.833561 2.699979 2.674018 1.895635 1.925597 2.387703 2.676773 2.418275 2.282263 2.705878 2.683102 2.785047 2.782545 3.078246 3.115372 2.875727 2.926359 2.829314 2.987821 2.967674 3.060713 2.985808 2.982987 2.744486 2.959371 2.948788 2.824323 2.988683 2.654983 2.658993 2.906575 2.633865 2.708316 2.733252 2.836175 2.565170 2.588854 2.856601 2.881169 3.136915 2.748827 2.795815 2.901455 2.907226 2.809638 2.930867 2.815821 4.057464 5.129788 57.404565 57.386948 57.412473 57.407355 57.400457 57.397350 57.405449 57.402260 57.386967 57.386182 57.381209 57.372343 57.395837 57.381040 57.444764 80.072803 105.846311 7.081003914042D+02 PT3063.300S Fri Nov 3 22:09:28 2017 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 -0.273056 -0.090148 -0.464039 -0.456634 -0.409042 -0.409589 -0.435132 0.064346 -0.053793 -0.330623 -0.347610 0.378974 -0.404460 -0.392625 -0.222789 -0.231956 -0.246053 0.228299 0.230415 0.229309 0.228555 0.213624 0.226356 0.224304 0.240043 0.237533 0.217263 0.204311 0.203326 0.217869 0.217760 0.288477 0.231911 0.228112 0.227273 0.229492 0.00000 -9.91485 -9.91267 -9.90904 -9.90811 -9.90580 -9.90254 -9.90219 -9.90014 -9.89975 -9.89449 -9.89216 -9.88966 -0.93901 -0.84584 -0.77219 -0.72027 -0.70425 -0.68158 -0.66780 -0.65200 -0.64616 -0.61331 -0.59208 -0.54026 -0.52013 -0.51970 -0.51634 -0.46464 -0.44713 -0.44224 -0.43649 -0.43182 -0.42653 -0.41749 -0.39844 -0.38631 -0.38223 -0.38089 -0.37362 -0.36582 -0.36255 -0.35607 -0.32189 -0.31271 -0.31162 -0.30052 -0.29959 -0.29646 -0.29497 -0.27545 -0.27540 -0.23395 -0.23244 -0.22120 -0.21591 -0.20603 -0.16449 -0.03379 -0.02911 -0.00808 0.00766 0.07038 0.07934 0.09289 0.09618 0.09787 0.09794 0.10379 0.10925 0.11730 0.12420 0.13260 0.13444 0.13692 0.13827 0.14551 0.14931 0.16273 0.16421 0.17086 0.17750 0.18000 0.18558 0.19358 0.19588 0.20310 0.21099 0.21472 0.22030 0.23131 0.23223 0.24719 0.25166 0.25718 0.26130 0.26264 0.26796 0.27970 0.28431 0.28468 0.28957 0.29185 0.30547 0.31001 0.31579 0.32274 0.33373 0.33851 0.34168 0.34812 0.35148 0.36234 0.37011 0.37365 0.37933 0.38694 0.39318 0.40411 0.40901 0.41103 0.41553 0.41969 0.42245 0.42714 0.44353 0.44669 0.44839 0.46937 0.48162 0.48704 0.49184 0.50915 0.52047 0.55343 0.57838 0.58859 0.60933 0.61699 0.62995 0.64053 0.65240 0.66625 0.70976 0.72400 0.74601 0.80195 0.83047 0.84990 0.86823 0.88429 0.88843 0.89767 0.91137 0.91666 0.92446 0.93809 0.94305 0.95409 0.97421 0.97922 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-1815.8554 -1795.9960 -268.5448 6.3126 116.9175 -25.2127 0 -711.8930276 4.113E-9 1.523E-5 5.094351,1.26453,-6.3588809,7.6023569,3.1338231,-0.1231388 C01 [X(C15H19N1O1)] -0.171701 0.1390499 -0.0802144 @ -0.000002103 -0.000003954 -0.000010038 0.000009685 0.000034136 0.000035786 0.000052749 -0.000000214 -0.000008093 -0.000025223 0.000028454 -0.000019584 -0.000034336 -0.000024847 0.000013533 0.000005167 -0.000058535 0.000043127 0.000039608 0.000003578 -0.000042299 -0.000034786 -0.000021497 -0.000004721 0.000008704 0.000009798 -0.000014612 0.000017102 0.000000750 0.000025000 -0.000006647 0.000021706 0.000010011 0.000011764 -0.000009980 0.000017022 0.000011161 -0.000004591 -0.000014967 -0.000010430 -0.000002272 0.000003120 -0.000005313 0.000009785 0.000000359 -0.000003981 -0.000003240 -0.000003243 0.000000822 0.000011591 -0.000001178 -0.000003095 -0.000010331 -0.000000330 -0.000007598 0.000002663 0.000002643 -0.000000720 -0.000010783 -0.000002060 0.000002058 0.000001539 -0.000005829 0.000007233 0.000000039 -0.000013810 0.000001404 -0.000004596 -0.000009288 -0.000006552 0.000000594 -0.000014004 0.000000697 0.000001845 -0.000010272 -0.000006928 0.000006813 0.000012666 -0.000002962 -0.000000918 0.000007494 0.000000210 0.000012056 -0.000005582 -0.000014330 -0.000008212 -0.000002736 0.000000384 -0.000003703 0.000001880 -0.000006025 0.000006286 0.000008689 0.000000309 0.000002501 0.000002800 0.000000144 0.000002202 0.000005100 0.000002640 0.000003475 -0.000004915 -0.000000892 0.000004046 0.000001760 0.000000083 0.000003817 -0.000003430 210.1665999999999 AuxInfo=1/0/N:17,15,16,3,4,8,9,13,14,5,6,7,10,11,12,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,6.2,7.2,8.3,9.3,15.3/rA:36ONCCCCCC2C2CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s8;s1s9;s1;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000201477 EM64L-G09RevD.01 3-Nov-2017 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:17,15,16,3,4,8,9,13,14,5,6,7,10,11,12,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,6.2,7.2,8.3,9.3,15.3/rA:36ONCCCCCC2C2CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s8;s1s9;s1;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18903.inp" -scrdir="/scratch/" chk=000201477-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 000201477 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| 0.000291 0.000062 0.109849 0.028792 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.128678e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1050.8632610470 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:17,15,16,3,4,8,9,13,14,5,6,7,10,11,12,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,6.2,7.2,8.3,9.3,15.3/rA:36ONCCCCCC2C2CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s8;s1s9;s1;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.692603 0.000000 7.313260 2.456010 0.000000 6.376707 2.463652 1.565694 0.000000 7.078961 1.494473 1.568354 2.470243 0.000000 5.508324 1.494451 2.479664 1.571519 2.339256 0.000000 4.879108 1.497966 3.147157 3.189847 2.472982 2.498263 0.000000 3.499419 2.478685 4.408828 4.021107 3.796535 3.026691 1.472242 0.000000 2.406476 3.580878 5.542084 4.946094 4.976905 3.870488 2.704881 1.233080 0.000000 1.477041 4.963795 6.936030 6.192518 6.399713 5.082362 4.168282 2.696258 1.463441 0.000000 1.465436 7.076494 8.754287 7.761685 8.494481 6.852501 6.302915 4.884017 3.712862 2.426487 0.000000 2.435410 7.986163 9.363223 8.262539 9.335442 7.575115 7.211159 5.895916 4.841038 3.762607 1.519620 0.000000 2.750969 7.738810 8.776390 7.658627 8.968843 7.225882 6.939253 5.797933 4.945773 4.224591 2.559062 1.414865 0.000000 3.758570 9.334130 10.742126 9.596320 10.705990 8.884862 8.597110 7.252689 6.152376 4.952427 2.536270 1.418105 2.444614 0.000000 4.163489 8.899050 9.694881 8.531090 10.051636 8.275876 8.128395 7.083422 6.306810 5.638265 3.854477 2.452040 1.414402 2.819062 0.000000 4.888666 10.315950 11.504316 10.306018 11.627473 9.757872 9.581963 8.315688 7.291148 6.202215 3.840650 2.457384 2.827528 1.411996 2.443693 0.000000 5.055000 10.125258 11.031483 9.828453 11.334583 9.489327 9.378571 8.246368 7.361329 6.493632 4.360526 2.841146 2.454396 2.449093 1.413396 1.415063 0.000000 7.324580 3.001801 1.105052 2.214211 2.216407 3.209846 3.178671 4.478088 5.621403 7.026870 8.785121 9.326179 8.647656 10.727957 9.518233 11.440783 10.894178 0.000000 8.360342 3.365550 1.103974 2.232923 2.224333 3.275693 4.211776 5.483880 6.611276 7.993616 9.789207 10.365958 9.747173 11.730261 10.611047 12.456981 11.946455 1.779737 0.000000 7.086751 3.343805 2.226721 1.104083 3.217927 2.221040 4.248506 4.993703 5.829979 6.984016 8.406061 8.821847 8.191062 10.099000 8.970068 10.740723 10.229094 2.983436 2.397939 0.000000 5.918039 3.059868 2.217091 1.104309 3.250423 2.223502 3.303185 3.956812 4.776512 5.952325 7.300272 7.647832 6.905767 8.989402 7.691521 9.606309 9.026857 2.356917 2.953300 1.778518 0.000000 7.463959 2.152073 2.251156 3.413321 1.103853 3.317094 2.603787 4.025320 5.244099 6.692690 8.883222 9.779270 9.432404 11.166014 10.543620 12.118383 11.839338 2.457337 2.817556 4.226198 4.022307 0.000000 7.786509 2.115201 2.204052 2.974706 1.106388 2.715228 3.386691 4.568358 5.677173 7.038618 9.155252 10.042304 9.743918 11.377672 10.837994 12.326980 12.084468 3.075924 2.408238 3.411186 3.950121 1.786231 0.000000 6.166637 2.115429 3.032559 2.208904 2.737947 1.106026 3.401361 3.847845 4.579278 5.671472 7.416004 8.178577 7.925711 9.420559 8.970871 10.315381 10.116127 3.966507 3.545593 2.385609 3.063256 3.785138 2.655202 0.000000 4.502932 2.143212 3.396069 2.252614 3.306078 1.102216 2.622821 2.591588 3.150512 4.207591 5.813625 6.504194 6.190815 7.798105 7.263511 8.674402 8.442318 3.932017 4.261416 2.850742 2.446333 4.168130 3.766005 1.785510 0.000000 5.536202 2.109939 3.643753 4.062097 2.690674 3.425510 1.107169 2.111841 3.245615 4.652791 6.906000 7.908991 7.713423 9.278919 8.933757 10.314667 10.164719 3.566572 4.620674 5.113736 4.248175 2.366384 3.553106 4.200385 3.672607 0.000000 5.037464 2.194261 2.873643 2.946879 2.753905 2.806494 1.120030 2.101352 3.209537 4.617522 6.496673 7.207305 6.727395 8.621789 7.800400 9.482148 9.122267 2.571711 3.963559 4.048773 2.751746 2.856827 3.814216 3.858152 2.913135 1.784668 0.000000 2.123644 7.235923 9.047699 7.990110 8.702056 6.943226 6.653649 5.218041 4.032319 2.688620 1.114366 2.172225 3.328420 2.793850 4.523053 4.147013 4.856357 9.207973 10.046225 8.553111 7.647148 9.161324 9.247789 7.351998 5.895710 7.277005 6.986166 0.000000 2.121148 7.557727 9.328036 8.469819 8.963102 7.528981 6.649021 5.213625 4.018935 2.663505 1.115321 2.172036 3.247221 2.881673 4.459123 4.200976 4.847253 9.294044 10.394630 9.197077 8.019281 9.232170 9.655626 8.130380 6.546549 7.097670 6.873646 1.796436 0.000000 2.127544 5.172286 7.294718 6.473196 6.658179 5.196194 4.662825 3.239379 2.118721 1.113659 2.672155 4.081885 4.744260 5.102756 6.131939 6.413379 6.854920 7.540749 8.299377 7.160185 6.372511 7.039884 7.143923 5.580132 4.314693 5.164090 5.270606 2.449518 3.007325 0.000000 2.127291 5.626249 7.638846 7.052359 7.005108 5.960698 4.668292 3.251084 2.123072 1.113846 2.675403 4.067609 4.664068 5.138469 6.056837 6.428745 6.822284 7.641679 8.716391 7.912088 6.804366 7.143540 7.676478 6.579338 5.171353 4.926427 5.122289 3.049127 2.424946 1.798790 0.000000 2.336140 6.786536 7.736533 6.670186 7.964716 6.305924 5.954342 4.904127 4.187142 3.746296 2.752214 2.164340 1.093328 3.429193 2.189614 3.920746 3.450842 7.572086 8.715793 7.256613 5.891286 8.411628 8.777307 7.079066 5.313771 6.747723 5.675871 3.588583 3.462094 4.408567 4.282208 0.000000 4.149970 9.726649 11.319166 10.197181 11.149580 9.347884 9.019959 7.611192 6.440140 5.104736 2.735627 2.183737 3.441054 1.098066 3.917111 2.174987 3.441283 11.359070 12.318065 10.711563 9.675134 11.591471 11.769719 9.815103 8.264848 9.641487 9.164235 2.683882 2.852165 5.088153 5.173885 4.335906 0.000000 4.778841 8.961356 9.479459 8.335007 9.997005 8.284196 8.199563 7.311159 6.689968 6.233574 4.732828 3.442087 2.175865 3.915179 1.096127 3.438265 2.178447 9.234249 10.346675 8.734298 7.413078 10.492793 10.815534 9.025161 7.337559 9.031818 7.734145 5.444282 5.353270 6.806986 6.703012 2.521246 5.013229 0.000000 5.873639 11.344899 12.572495 11.354485 12.675916 10.776984 10.630113 9.337206 8.279053 7.121440 4.711457 3.447920 3.923495 2.175992 3.438915 1.095981 2.181503 12.526979 13.519348 11.762189 10.670209 13.173749 13.352812 11.293874 9.685917 11.350170 10.559153 4.881197 4.966618 7.252099 7.291702 5.016678 2.499509 4.346932 0.000000 6.118323 11.034868 11.794789 10.574798 12.194798 10.341659 10.302062 9.226713 8.388171 7.568597 5.456399 3.937039 3.447915 3.442744 2.182130 2.182211 1.095893 11.628097 12.673512 10.921294 9.729088 12.714169 12.952385 10.968637 9.314020 11.106445 9.979092 5.930936 5.920746 7.937301 7.901163 4.359568 4.346147 2.513399 2.515381 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:17,15,16,3,4,8,9,13,14,5,6,7,10,11,12,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,6.2,7.2,8.3,9.3,15.3/rA:36ONCCCCCC2C2CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s8;s1s9;s1;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0494994 0.1338428 0.1229306 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= 8111 LenP2D= 25750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.09D-03 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= 193 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.642887715964 -711.728138533958 -0.085250817994 -711.880250620470 -0.152112086511 -711.882910269311 -0.002659648841 -711.891957991013 -0.009047721702 -711.892835673458 -0.000877682445 -711.892966059965 -0.000130386508 -711.892972387718 -0.000006327753 -711.892978433131 -0.000006045412 -711.892978556809 -0.000000123678 -711.892978586759 -0.000000029950 -711.892978656555 -0.000000069795 -711.892978660902 -0.000000004347 -711.892978661507 -0.000000000605 -711.892978661600 -0.000000000093 -711.892978661569 0.000000000031 -711.892978662 16 7.081006572265e+02 -3.757251341917e+03 1.286394444982e+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=240812918. 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= 3.12D+02 6.97D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 1.30D+02 2.06D+00. 108 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 5.16D-01 5.46D-02. 108 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 1.14D-04 8.37D-04. 58 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 1.87D-08 1.38D-05. 3 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 2.79D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 7.81D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 495 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.710 1.532 160.281 -15.325 -11.550 112.085 363.319 10.566 281.304 -38.990 -36.820 188.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1848.900S Fri Nov 3 22:17:20 2017 -18.76884 -13.98793 -9.97020 -9.95105 -9.94338 -9.91485 -9.91266 -9.90905 -9.90810 -9.90581 -9.90253 -9.90219 -9.90013 -9.89975 -9.89449 -9.89216 -9.88966 -0.93901 -0.84583 -0.77219 -0.72027 -0.70425 -0.68158 -0.66780 -0.65200 -0.64616 -0.61331 -0.59208 -0.54026 -0.52013 -0.51970 -0.51634 -0.46464 -0.44713 -0.44224 -0.43649 -0.43182 -0.42652 -0.41749 -0.39844 -0.38631 -0.38223 -0.38089 -0.37362 -0.36582 -0.36255 -0.35607 -0.32189 -0.31271 -0.31161 -0.30052 -0.29959 -0.29646 -0.29497 -0.27545 -0.27540 -0.23395 -0.23244 -0.22120 -0.21591 -0.20603 -0.16449 -0.03380 -0.02911 -0.00809 0.00765 0.07038 0.07935 0.09289 0.09618 0.09787 0.09794 0.10379 0.10925 0.11730 0.12420 0.13260 0.13444 0.13692 0.13826 0.14551 0.14931 0.16273 0.16421 0.17086 0.17750 0.18000 0.18559 0.19358 0.19588 0.20311 0.21099 0.21472 0.22029 0.23132 0.23223 0.24719 0.25165 0.25717 0.26132 0.26265 0.26796 0.27971 0.28432 0.28466 0.28957 0.29193 0.30548 0.31002 0.31578 0.32272 0.33373 0.33852 0.34165 0.34812 0.35145 0.36234 0.37011 0.37363 0.37933 0.38694 0.39316 0.40414 0.40908 0.41102 0.41551 0.41969 0.42245 0.42714 0.44353 0.44669 0.44839 0.46939 0.48160 0.48705 0.49184 0.50915 0.52051 0.55342 0.57839 0.58860 0.60933 0.61702 0.62996 0.64053 0.65238 0.66614 0.70982 0.72404 0.74605 0.80196 0.83047 0.84992 0.86823 0.88430 0.88843 0.89765 0.91137 0.91664 0.92446 0.93808 0.94305 0.95409 0.97422 0.97922 1.00846 1.01100 1.02433 1.02828 1.05457 1.07120 1.07802 1.09670 1.12020 1.12790 1.14482 1.16155 1.16592 1.17398 1.20184 1.21747 1.23095 1.26445 1.27360 1.33783 1.35067 1.36690 1.48874 1.49957 1.51074 1.76297 22.31843 22.39065 22.49582 22.52927 22.55837 22.56478 22.59580 22.60086 22.62538 22.64761 22.66282 22.67950 22.68555 22.78111 22.83744 31.53565 41.53400 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 -0.277275 -0.067932 -0.464175 -0.445815 -0.428598 -0.430721 -0.414221 0.042453 -0.068170 -0.314155 -0.346955 0.380955 -0.407601 -0.378911 -0.217472 -0.228240 -0.241970 0.229136 0.221723 0.220426 0.230672 0.223597 0.222587 0.223266 0.246758 0.242362 0.220436 0.204075 0.203220 0.221897 0.219692 0.280361 0.224665 0.223901 0.223910 0.226118 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 -0.277275 -0.067932 -0.013317 0.005284 0.017585 0.039303 0.048577 0.042453 -0.068170 0.127435 0.060340 0.380955 -0.127239 -0.154247 0.006429 -0.004329 -0.015852 0.00000 1.59206666e-01 -1.54605995e-01 -7.73294467e-02 2.31710423e+02 1.53156759e+00 1.60280823e+02 -1.53245432e+01 -1.15497243e+01 1.12084952e+02 -13.9019 -6.8969 -5.4087 -0.0008 -0.0006 -0.0003 3.2334 13.7004 20.5552 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 -8.5345 12.9839 19.3412 50.3231 55.1642 69.9698 73.7441 97.5796 134.8811 155.4134 204.0038 239.2546 267.5314 284.3459 355.6109 368.1525 369.8990 401.9780 456.7393 464.0851 536.0368 587.6994 616.2050 633.6712 636.3834 702.6094 738.4314 754.1733 784.3430 819.1540 830.5357 848.2953 856.6189 874.3332 904.2972 909.8480 918.3037 933.2382 968.3525 979.5239 982.1828 989.4295 997.3803 1008.1655 1023.3127 1025.0977 1032.9016 1043.0483 1065.2593 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