Gaussian 09 GINC-KIMIK2032 CBGUSER 000245763 EM64L-G09RevD.01 31-Jan-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 202.2107999999999 0 1 AuxInfo=1/0/N:15,3,4,5,13,14,10,11,6,7,8,12,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:34SNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s2;s1;s9;s9;;s10s12;s11s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1001.inp" -scrdir="/scratch/" chk=000245763.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 000245763 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 32 14 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 31.9720718 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 8 9 6 7 8 4 5 16 17 6 18 19 7 20 21 22 23 24 25 26 27 10 11 13 28 14 29 13 14 15 30 31 32 33 34 1.8341 1.7589 1.5007 1.5028 1.4793 1.5334 1.5335 1.1056 1.1062 1.5374 1.105 1.1087 1.5377 1.1086 1.1049 1.1108 1.1137 1.1118 1.1108 1.1109 1.1097 1.3975 1.3962 1.3968 1.0906 1.3971 1.0954 1.4052 1.4047 1.4945 1.0874 1.0874 1.098 1.1004 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 7 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 2 2 2 4 4 22 2 2 2 5 5 24 1 1 1 2 2 26 1 1 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 12 12 12 32 32 33 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 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 7 8 8 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 2 26 27 26 27 27 10 11 11 13 28 28 14 29 29 14 15 15 12 30 30 12 31 31 32 33 34 33 34 34 105.194 111.3844 111.6968 111.0507 109.8905 110.1875 110.182 110.1741 110.1997 106.1478 111.2422 110.5817 109.6729 109.5691 109.2684 106.3798 111.1344 109.5951 110.5804 109.3249 109.6189 106.4698 109.7494 112.5873 107.9305 110.0151 109.3006 107.1605 109.7157 107.8922 112.6029 109.3802 109.887 107.2739 108.0803 105.0566 109.0965 115.5484 110.8405 107.9361 117.5352 121.2346 121.1484 119.3552 120.7353 119.9095 119.3162 120.3368 120.3449 119.6308 120.1485 120.2164 120.2379 119.7281 120.034 120.3082 119.6483 120.0426 112.3661 110.5488 112.3392 107.1525 106.9882 107.1475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 1 1 11 11 1 1 10 10 9 9 28 28 9 9 29 29 14 14 15 15 13 13 15 15 13 13 13 14 14 14 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 8 9 9 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 2 26 27 10 11 4 22 23 4 22 23 5 24 25 5 24 25 1 26 27 1 26 27 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 2 22 23 2 22 23 2 22 23 2 24 25 2 24 25 2 24 25 13 28 13 28 14 29 14 29 12 30 12 30 12 31 12 31 10 30 10 30 11 31 11 31 32 33 34 32 33 34 71.6679 -164.4404 -48.9341 124.7161 -58.5364 59.4493 -63.4542 178.4802 -175.733 61.3635 -56.7021 -59.5606 -178.6457 63.1643 175.2605 56.1755 -62.0145 77.8107 -39.5079 -162.6826 -157.186 85.4955 -37.6792 55.1792 177.1731 -65.8163 176.7658 -61.2402 55.7703 -66.4358 55.5581 172.5687 -55.2477 65.6969 -177.2304 -176.8423 -55.8977 61.175 66.3567 -172.6987 -55.626 -57.1304 67.2795 -175.3151 -179.71 -55.3002 62.1052 64.1021 -171.4881 -54.0827 57.2794 175.4449 -67.0397 -63.8239 54.3416 171.857 179.8194 -62.015 55.5003 176.4102 -3.5242 -0.3403 179.7253 -176.8246 3.7089 -0.1946 -179.6611 0.5725 -179.5409 -179.4926 0.3941 0.4986 -179.8336 179.965 -0.3672 -0.2729 179.8408 -179.5258 0.5879 -0.268 -179.9345 178.9844 -0.6821 -29.9087 89.7493 -150.617 150.8428 -89.4993 30.1345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43149 LenC2= 7984 LenP2D= 25785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.83D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00480 0.00547 0.00705 0.00830 0.00862 0.01025 0.01113 0.01545 0.01910 0.02013 0.02073 0.02083 0.02102 0.02124 0.02135 0.02151 0.02459 0.02671 0.03980 0.04250 0.04437 0.04894 0.04988 0.05521 0.05807 0.06021 0.06556 0.06642 0.06790 0.07166 0.07247 0.07915 0.07984 0.08091 0.08371 0.08826 0.09129 0.09232 0.11206 0.11965 0.12365 0.14020 0.15207 0.15827 0.15885 0.15998 0.16000 0.16002 0.16050 0.16155 0.16747 0.17773 0.20247 0.21530 0.21848 0.22083 0.23029 0.23763 0.25016 0.25219 0.25711 0.27530 0.28135 0.28387 0.28971 0.31019 0.31629 0.32169 0.32333 0.32432 0.32524 0.32561 0.32602 0.32737 0.32745 0.32838 0.33013 0.33078 0.33131 0.33150 0.33384 0.33722 0.33907 0.34124 0.34282 0.34818 0.35114 0.35448 0.37377 0.41684 0.41912 0.45103 0.46159 0.46339 0.50556 RFO step: Lambda=-9.26894903D-08. 1 2 3 0.00226437 0.00000308 0.00000000 0.00000155 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.62999 3.48183 2.80018 2.80817 2.74988 2.92066 2.92182 2.09068 2.09790 2.91325 2.09158 2.09240 2.91523 2.09320 2.09207 2.11952 2.08981 2.09078 2.11807 2.10442 2.08246 2.67525 2.67543 2.66976 2.07009 2.66965 2.07024 2.68156 2.68205 2.87128 2.07334 2.07396 2.08730 2.09333 2.08727 1.76490 1.98323 1.98491 1.99849 1.92217 1.92986 1.90983 1.92716 1.90776 1.86611 1.93475 1.93354 1.91259 1.90678 1.89812 1.87681 1.93422 1.91027 1.93249 1.89978 1.90685 1.87912 1.94070 1.93145 1.87890 1.90864 1.92576 1.87726 1.93011 1.89017 1.94401 1.92501 1.89938 1.87450 1.99326 1.77710 1.86067 1.99364 1.92189 1.90808 2.06389 2.12995 2.08902 2.09334 2.09091 2.09884 2.08876 2.07773 2.11669 2.05756 2.11188 2.11355 2.11648 2.08073 2.08588 2.12089 2.07953 2.08265 1.94665 1.93947 1.94704 1.87117 1.88459 1.87127 1.35706 -2.76849 -0.76949 2.38590 -0.78325 0.98373 -1.14117 3.09505 -2.97153 1.18676 -0.86021 -0.98979 -3.10097 1.12467 2.97194 0.86076 -1.19679 1.28981 -0.74614 -2.90083 -2.67271 1.57453 -0.58016 0.95155 3.07147 -1.14364 3.08623 -1.07703 0.99104 -1.14593 0.97400 3.04207 -0.96300 1.13242 -3.08194 -3.09928 -1.00386 1.06497 1.13572 -3.05204 -0.98322 -0.95326 1.18486 -3.03683 -3.08884 -0.95072 1.11077 1.15054 -2.99453 -0.93304 0.96988 3.06023 -1.17083 -1.13179 0.95856 3.01069 3.10384 -1.08900 0.96313 3.11223 -0.04365 -0.00246 3.12484 -3.13194 0.01200 -0.01829 3.12564 0.01484 -3.14108 -3.11239 0.01487 0.02751 -3.13033 -3.11647 0.00887 -0.00607 -3.13329 -3.12665 0.02931 -0.01521 -3.14053 3.10535 -0.01997 -0.52753 1.55932 -2.63664 2.63575 -1.56058 0.52664 0.00009 0.00002 -0.00002 -0.00003 -0.00007 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00026 -0.00023 0.00002 -0.00004 -0.00016 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00004 -0.00006 0.00004 0.00007 -0.00003 0.00011 0.00006 -0.00006 0.00003 -0.00003 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00027 0.00013 0.00019 0.00029 0.00002 0.00004 0.00000 -0.00008 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00007 -0.00005 0.00004 -0.00001 0.00002 -0.00006 -0.00001 0.00003 0.00003 0.00000 -0.00004 -0.00002 -0.00002 0.00005 0.00003 0.00006 0.00000 -0.00002 -0.00005 -0.00006 0.00006 0.00019 -0.00031 0.00005 0.00010 -0.00009 0.00005 0.00010 0.00010 -0.00021 0.00012 -0.00015 0.00003 0.00012 0.00002 -0.00014 -0.00007 0.00003 0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00006 0.00000 -0.00069 -0.00068 -0.00073 -0.00101 -0.00120 -0.00020 -0.00015 -0.00014 0.00057 0.00062 0.00062 0.00024 0.00026 0.00020 -0.00049 -0.00047 -0.00053 0.00033 0.00052 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-0.00004 -0.00014 0.00002 0.00001 0.00011 0.00005 -0.00039 -0.00039 -0.00054 -0.00268 -0.00315 -0.00002 -0.00008 -0.00007 0.00144 0.00137 0.00138 0.00023 0.00018 0.00023 -0.00112 -0.00117 -0.00112 0.00023 0.00055 0.00025 0.00151 0.00183 0.00153 0.00016 0.00013 0.00015 0.00025 0.00022 0.00023 0.00030 0.00027 0.00029 0.00007 0.00008 0.00013 -0.00001 -0.00001 0.00005 -0.00011 -0.00011 -0.00005 -0.00011 0.00000 0.00006 -0.00001 0.00009 0.00016 -0.00017 -0.00006 0.00000 -0.00033 -0.00029 -0.00032 -0.00032 -0.00029 -0.00032 -0.00040 -0.00037 -0.00040 -0.00071 -0.00058 -0.00025 -0.00012 0.00065 0.00122 0.00018 0.00075 0.00006 0.00000 -0.00007 -0.00013 0.00009 -0.00002 -0.00049 -0.00060 0.00020 0.00026 0.00036 0.00041 -0.00028 -0.00017 -0.00043 -0.00032 -0.00063 -0.00074 -0.00076 -0.00047 -0.00058 -0.00060 3.63078 3.48162 2.80002 2.80794 2.74935 2.92066 2.92187 2.09066 2.09789 2.91327 2.09154 2.09241 2.91533 2.09319 2.09205 2.11954 2.08979 2.09076 2.11810 2.10442 2.08242 2.67529 2.67546 2.66967 2.07009 2.66962 2.07024 2.68156 2.68206 2.87126 2.07334 2.07396 2.08729 2.09330 2.08723 1.76501 1.98343 1.98526 1.99908 1.92218 1.92990 1.90970 1.92720 1.90770 1.86620 1.93467 1.93348 1.91254 1.90683 1.89820 1.87688 1.93422 1.91026 1.93244 1.89979 1.90683 1.87919 1.94064 1.93155 1.87876 1.90867 1.92581 1.87727 1.93017 1.89016 1.94398 1.92502 1.89936 1.87448 1.99333 1.77672 1.86057 1.99381 1.92203 1.90812 2.06411 2.12988 2.08886 2.09344 2.09069 2.09897 2.08884 2.07780 2.11655 2.05750 2.11187 2.11362 2.11651 2.08071 2.08588 2.12090 2.07948 2.08270 1.94661 1.93932 1.94706 1.87119 1.88470 1.87132 1.35667 -2.76888 -0.77002 2.38323 -0.78640 0.98371 -1.14125 3.09497 -2.97009 1.18814 -0.85883 -0.98956 -3.10079 1.12490 2.97082 0.85959 -1.19791 1.29004 -0.74559 -2.90058 -2.67120 1.57635 -0.57863 0.95171 3.07160 -1.14349 3.08648 -1.07681 0.99128 -1.14563 0.97427 3.04236 -0.96293 1.13250 -3.08181 -3.09929 -1.00386 1.06501 1.13561 -3.05215 -0.98327 -0.95336 1.18486 -3.03677 -3.08885 -0.95062 1.11093 1.15037 -2.99459 -0.93303 0.96955 3.05994 -1.17115 -1.13212 0.95828 3.01037 3.10343 -1.08936 0.96273 3.11152 -0.04423 -0.00272 3.12472 -3.13129 0.01321 -0.01811 3.12638 0.01490 -3.14108 -3.11246 0.01475 0.02760 -3.13034 -3.11696 0.00828 -0.00586 -3.13303 -3.12629 0.02972 -0.01549 -3.14070 3.10492 -0.02029 -0.52816 1.55858 -2.63739 2.63528 -1.56116 0.52604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000014 0.009531 0.002264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.162356e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 8 9 6 7 8 4 5 16 17 6 18 19 7 20 21 22 23 24 25 26 27 10 11 13 28 14 29 13 14 15 30 31 32 33 34 1.9209 1.8425 1.4818 1.486 1.4552 1.5455 1.5462 1.1063 1.1102 1.5416 1.1068 1.1072 1.5427 1.1077 1.1071 1.1216 1.1059 1.1064 1.1208 1.1136 1.102 1.4157 1.4158 1.4128 1.0954 1.4127 1.0955 1.419 1.4193 1.5194 1.0972 1.0975 1.1046 1.1077 1.1045 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 6 7 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 2 2 2 4 4 22 2 2 2 5 5 24 1 1 1 2 2 26 1 1 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 12 12 12 32 32 33 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 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 7 8 8 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 2 26 27 26 27 27 10 11 11 13 28 28 14 29 29 14 15 15 12 30 30 12 31 31 32 33 34 33 34 34 101.1216 113.6307 113.7269 114.5049 110.132 110.5731 109.4251 110.4181 109.3064 106.92 110.8531 110.7838 109.5831 109.2505 108.7543 107.5334 110.8229 109.4503 110.7234 108.8494 109.2544 107.6655 111.1937 110.6637 107.6531 109.357 110.3378 107.5588 110.5869 108.2987 111.3833 110.295 108.8265 107.4009 114.2056 101.8202 106.6087 114.2269 110.1163 109.3248 118.2524 122.0371 119.6918 119.9397 119.8003 120.2549 119.677 119.0454 121.2775 117.8897 121.0018 121.0973 121.2655 119.2172 119.5122 121.5178 119.1485 119.3273 111.535 111.1232 111.5571 107.2103 107.9791 107.2156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 1 1 11 11 1 1 10 10 9 9 28 28 9 9 29 29 14 14 15 15 13 13 15 15 13 13 13 14 14 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 8 9 9 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 2 26 27 10 11 4 22 23 4 22 23 5 24 25 5 24 25 1 26 27 1 26 27 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 2 22 23 2 22 23 2 22 23 2 24 25 2 24 25 2 24 25 13 28 13 28 14 29 14 29 12 30 12 30 12 31 12 31 10 30 10 30 11 31 11 31 32 33 34 32 33 77.754 -158.6225 -44.0884 136.7022 -44.8771 56.3635 -65.384 177.3332 -170.256 67.9965 -49.2863 -56.7109 -177.6725 64.4388 170.2795 49.3179 -68.5708 73.9007 -42.7506 -166.2052 -153.135 90.2137 -33.2409 54.5196 175.9823 -65.5257 176.8279 -61.7095 56.7826 -65.6567 55.806 174.298 -55.1758 64.8829 -176.5821 -177.5755 -57.5168 61.0182 65.0721 -174.8691 -56.3341 -54.6177 67.8877 -173.9976 -176.9774 -54.472 63.6426 65.9208 -171.5738 -53.4592 55.5698 175.3383 -67.0836 -64.8469 54.9215 172.4997 177.8367 -62.3948 55.1833 178.3177 -2.5011 -0.1412 179.04 -179.4467 0.6873 -1.0481 179.0858 0.8504 -179.9706 -178.327 0.852 1.5762 -179.3545 -178.5608 0.5085 -0.3477 -179.5243 -179.1439 1.6794 -0.8715 -179.9392 177.9236 -1.1441 -30.225 89.3426 -151.0682 151.0174 -89.4149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.2107999999999 AuxInfo=1/0/N:15,3,4,5,13,14,10,11,6,7,8,12,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:34SNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s2;s1;s9;s9;;s10s12;s11s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.690025 0.000000 5.479780 2.933757 0.000000 4.539580 2.484942 1.533423 0.000000 5.113262 2.486323 1.533517 2.510608 0.000000 3.276365 1.500671 2.534444 1.537433 2.931986 0.000000 4.026661 1.502767 2.533082 2.930651 1.537665 2.480904 0.000000 1.834118 1.479258 4.333088 3.813052 3.808054 2.466085 2.458348 0.000000 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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 0.74099 1.22742 0.97694 1.00795 1.06755 0.84021 1.79207 1.80173 1.80440 0.21142 0.21045 0.21030 0.62541 0.74273 0.77297 0.31774 0.65185 0.76987 1.15953 0.83072 0.83902 0.76647 1.07201 0.97988 0.92470 0.27232 0.14197 0.08891 1.17428 0.81428 0.72453 0.60460 0.88806 0.90480 0.87169 0.14790 0.18019 0.08807 1.17428 0.81423 0.72432 0.61936 0.90789 0.86772 0.89005 0.15910 0.08566 0.15232 1.17428 0.81422 0.72446 0.61784 0.90530 0.87480 0.88471 0.15370 0.12735 0.11887 1.17434 0.81421 0.73020 0.62755 0.88646 0.90297 0.83623 0.15263 0.12365 0.10264 1.17436 0.81421 0.73226 0.62643 0.89896 0.86325 0.85833 0.18125 0.08432 0.13492 1.17436 0.81415 0.72412 0.78738 0.86193 0.86516 0.90002 0.17393 0.15720 0.21664 1.17432 0.81399 0.74472 0.60038 0.89040 0.91110 0.82684 0.02860 0.00208 0.23567 1.17438 0.81401 0.75555 0.51478 0.90484 0.94521 0.77213 -0.03432 0.22124 0.21285 1.17438 0.81397 0.75741 0.50639 0.94239 0.90994 0.76996 0.13861 -0.06986 0.22507 1.17439 0.81405 0.76044 0.35761 0.90295 0.91420 0.77423 -0.13539 -0.19246 0.15896 1.17437 0.81404 0.75291 0.52576 0.92300 0.91628 0.78974 0.20406 0.04203 0.24900 1.17436 0.81402 0.75216 0.53311 0.90789 0.93651 0.78501 0.03875 0.22892 0.23866 1.17416 0.81430 0.72489 0.72072 0.90689 0.91541 0.92693 0.19043 0.21242 0.23521 0.51612 0.26855 0.51443 0.29250 0.51471 0.28656 0.51174 0.28351 0.51186 0.28393 0.51484 0.28814 0.51441 0.30165 0.51006 0.25483 0.51462 0.27091 0.51482 0.29790 0.50924 0.24004 0.50859 0.22000 0.51667 0.22627 0.50847 0.20656 0.52037 0.24201 0.52067 0.24230 0.51294 0.26232 0.50984 0.25413 0.51312 0.26199 -1.2478 1.5681 1.1033 2.2876 -85.6147 -98.1460 -99.1912 2.4507 1.4948 -2.7549 8.7026 -3.8287 -4.8739 2.4507 1.4948 -2.7549 39.0365 47.6342 -13.0643 8.8109 8.9743 6.2592 -3.4258 10.7793 0.1902 -2.2603 -4431.0676 -1282.7250 -507.9619 62.8441 -199.3324 59.3765 -5.3603 -262.0244 8.3853 -940.4654 -855.8167 -298.3472 -9.5090 -81.7954 15.5551 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 0 202.2107999999999 AuxInfo=1/0/N:15,3,4,5,13,14,10,11,6,7,8,12,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:34SNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s2;s1;s9;s9;;s10s12;s11s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.845980 0.000000 5.614889 2.930479 0.000000 4.662850 2.494798 1.545547 0.000000 5.236553 2.490034 1.546163 2.534622 0.000000 3.413450 1.481793 2.541976 1.541625 2.941691 0.000000 4.159235 1.486019 2.542886 2.948498 1.542674 2.483796 0.000000 1.920910 1.455172 4.342722 3.808390 3.812600 2.459370 2.473780 0.000000 1.842503 3.502283 6.096333 5.351385 5.377263 4.451736 4.496258 2.906906 0.000000 2.805063 4.880695 7.507588 6.751874 6.735101 5.822179 5.816544 4.103850 1.415683 0.000000 2.857755 3.295699 5.430104 4.899354 4.561297 4.353662 3.993972 3.251561 1.415776 2.448299 0.000000 4.697531 5.723180 7.773921 7.316097 6.765195 6.818121 6.251515 5.444930 2.855896 2.467896 2.471120 0.000000 4.130717 5.821651 8.231698 7.601430 7.321776 6.855885 6.565395 5.223973 2.448772 1.412775 2.822073 1.419020 0.000000 4.164653 4.578775 6.406167 6.030853 5.398522 5.670409 5.023690 4.580725 2.445551 2.816554 1.412717 1.419278 2.431488 0.000000 6.216439 7.095216 8.914310 8.564882 7.838521 8.204066 7.474296 6.902294 4.375130 3.861733 3.864390 1.519417 2.557987 2.559411 0.000000 6.529820 3.934752 1.106338 2.194179 2.192746 3.506259 3.506346 5.376200 6.867689 8.264671 6.061636 8.297138 8.882166 6.895250 9.327255 0.000000 6.057985 3.344103 1.110159 2.182300 2.181302 2.827921 2.821846 4.601731 6.757881 8.164000 6.231974 8.614405 8.981251 7.278852 9.801863 1.780827 0.000000 5.334762 3.442155 2.197218 1.106816 3.504053 2.174115 3.945268 4.620576 6.204583 7.575007 5.860168 8.261043 8.483115 7.010007 9.519667 2.557907 2.504750 0.000000 4.581773 2.783352 2.182174 1.107249 2.817387 2.167999 3.366151 4.068973 4.968536 6.330940 4.368106 6.671749 7.054123 5.381758 7.849435 2.508442 3.095679 1.785902 0.000000 5.177618 2.768703 2.181317 2.810261 1.107674 3.345714 2.170470 4.063114 4.987199 6.302347 3.957899 6.026837 6.729436 4.620416 7.006480 2.509424 3.094546 3.832950 2.639915 0.000000 6.187213 3.440867 2.197189 3.503979 1.107074 3.944009 2.175278 4.632657 6.245105 7.551437 5.370442 7.408676 8.049685 6.057294 8.372283 2.550920 2.505970 4.360744 3.836459 1.787961 0.000000 3.994033 2.150968 2.850314 2.186507 3.399163 1.121600 2.807397 2.809868 5.261389 6.582265 5.296243 7.742884 7.694874 6.633497 9.153307 3.859301 2.681434 2.473299 3.092590 4.071405 4.221211 0.000000 2.897401 2.100610 3.503071 2.187382 3.923228 1.105882 3.413479 2.612790 4.131212 5.417111 4.274306 6.654335 6.535825 5.634509 8.083697 4.350930 3.851409 2.540318 2.467243 4.132849 4.973200 1.797041 0.000000 4.245199 2.112999 3.505089 3.937079 2.188143 3.418787 1.106391 2.642365 4.223019 5.417298 3.644173 5.646138 6.020879 4.489298 6.792263 4.351942 3.841896 4.981459 4.165969 2.478594 2.532793 3.800356 4.205845 0.000000 4.708413 2.163118 2.835864 3.394088 2.179925 2.811204 1.120834 2.841468 5.315323 6.591625 4.991189 7.220242 7.430507 6.054563 8.463001 3.842120 2.657921 4.206903 4.078993 3.089850 2.470232 2.671422 3.805155 1.795015 0.000000 2.409646 2.165087 4.730365 4.172582 4.423058 2.672134 3.043554 1.113611 3.794575 4.853390 4.325344 6.443239 6.077906 5.659642 7.916784 5.816334 4.749405 4.799127 4.647915 4.874517 5.178121 2.585707 2.774443 3.363098 3.014328 0.000000 2.472729 2.105928 4.862341 4.599187 4.002917 3.397688 2.561979 1.101988 2.890659 3.924439 3.149861 5.070546 4.895529 4.289493 6.458411 5.868847 5.123853 5.508306 4.805781 4.202976 4.645175 3.715519 3.676255 2.262915 2.927168 1.807406 0.000000 2.911487 5.402673 8.161545 7.315138 7.477018 6.235516 6.432735 4.411665 2.178434 1.095442 3.440502 3.457958 2.180700 3.911795 4.737618 8.982747 8.730819 8.059680 6.983814 7.150331 8.314436 6.880699 5.723064 6.090596 7.089751 4.947595 4.292199 0.000000 2.986820 2.487647 4.348300 3.887519 3.521866 3.504474 3.120082 2.888327 2.170400 3.435362 1.095523 3.467364 3.917438 2.191571 4.749208 4.966534 5.184581 4.890875 3.375057 2.915835 4.388337 4.490348 3.599362 2.953319 4.180374 3.983630 2.961674 4.337550 0.000000 4.975416 6.863105 9.323207 8.670536 8.405840 7.883476 7.611410 6.166618 3.437981 2.170928 3.919194 2.179743 1.097166 3.429698 2.764226 9.978878 10.059188 9.531067 8.122210 7.817705 9.115026 8.691789 7.513518 7.033225 8.440865 6.945684 5.803002 2.500327 5.014510 0.000000 5.027970 4.905402 6.264678 6.080130 5.198294 5.972180 5.107880 5.178434 3.435536 3.914018 2.170398 2.178235 3.428738 1.097494 2.763212 6.605395 7.198280 7.078372 5.370033 4.290167 5.740915 6.960008 6.073349 4.559406 6.180233 6.287976 4.878174 5.009233 2.516167 4.341140 0.000000 6.702271 7.806700 9.802635 9.451082 8.680626 8.969069 8.185430 7.444240 4.895552 4.117118 4.623035 2.181915 2.725523 3.432452 1.104553 10.275376 10.641208 10.414381 8.790406 7.911403 9.187326 9.865369 8.825895 7.436756 9.113528 8.396920 6.913582 4.818161 5.582381 2.522733 3.758181 0.000000 6.676375 7.626283 9.300697 8.855022 8.343778 8.602609 8.102252 7.522674 4.873244 4.358705 4.355489 2.179181 3.088398 3.090374 1.107742 9.633503 10.248562 9.745742 8.039806 7.441118 8.933287 9.609799 8.398486 7.520583 9.137326 8.544553 7.206852 5.196443 5.193429 3.200024 3.197209 1.780782 0.000000 6.719098 7.174002 8.745039 8.579603 7.575869 8.339968 7.341180 7.127744 4.895574 4.617679 4.122523 2.182178 3.431751 2.727684 1.104535 9.086543 9.639453 9.576535 7.874252 6.709216 7.985707 9.283209 8.358108 6.595110 8.333506 8.180948 6.612770 5.565690 4.840000 3.758410 2.524000 1.786953 1.780828 0.000000 0.9385581 0.2708245 0.2290330 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= 195 195 195 195 195 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43149 LenC2= 7928 LenP2D= 25508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.63D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -958.412755099603 -958.497485009880 -0.084729910277 -958.704241565749 -0.206756555869 -958.705441510569 -0.001199944820 -958.714770530748 -0.009329020179 -958.715306747752 -0.000536217005 -958.715340454236 -0.000033706484 -958.715347474626 -0.000007020390 -958.715481100896 -0.000133626271 -958.715481160293 -0.000000059397 -958.715481308338 -0.000000148045 -958.715481511914 -0.000000203576 -958.715481518701 -0.000000006787 -958.715481518857 -0.000000000157 -958.715481518869 -0.000000000011 -958.715481518892 -0.000000000024 -958.715481519 16 9.551910221663e+02 -4.435720889252e+03 1.428016210944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.90902813e-01 6.16924667e-01 4.34090862e-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 16 7 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 -0.006642189 -0.045950404 -0.019273574 -0.020547290 -0.004922566 0.012466867 -0.002861934 0.005299279 -0.002680993 -0.000062328 -0.001397547 -0.006063124 -0.000076680 0.004197640 0.004555036 0.012653604 0.003840001 -0.005419338 0.010249842 0.005676412 -0.002043254 -0.002686065 0.014413467 0.005619501 0.001632052 0.005600864 0.005022476 0.008207392 -0.006429982 0.002710215 -0.007028082 0.013299572 -0.005671541 0.005736107 0.004948876 0.003295270 0.002676031 -0.000549023 -0.000059620 -0.000878358 0.001428856 0.000885291 0.009005523 0.007303734 0.001091940 -0.000222564 0.001052071 -0.000425381 -0.001037091 -0.002272432 0.001236588 -0.001214843 -0.001425345 -0.000942916 0.000330749 -0.000767052 0.001576282 0.000417999 -0.001916874 -0.000206943 -0.001244061 0.000165113 0.001797527 -0.003665270 -0.001880696 0.004182653 -0.001369199 0.001468399 0.004758217 -0.001342789 -0.001836046 -0.002324867 -0.004110191 -0.003244068 0.000060952 -0.002077514 0.000018972 -0.001608192 -0.001987183 0.002352381 -0.004207717 -0.001954708 -0.003039881 0.000443432 0.000086157 -0.003282077 0.000655945 0.005607946 -0.001292179 0.002337726 0.000015754 0.006200004 -0.000851204 0.002832091 -0.002422740 0.002581882 0.003610141 0.001348543 -0.003619366 -0.002053049 0.004014730 0.000120229 0.045950404 0.006874248 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.727086620620 -958.727113404352 -0.000026783732 -958.727112518535 0.000000885817 -958.727113803922 -0.000001285387 -958.727113820593 -0.000000016671 -958.727113832694 -0.000000012101 -958.727113833008 -0.000000000314 -958.727113833024 -0.000000000015 -958.727113833032 -0.000000000009 -958.727113833 9 9.546027564867e+02 -4.399017533707e+03 1.409928925747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.069978 -13.995575 -9.947105 -9.924453 -9.923665 -9.915913 -9.909282 -9.900267 -9.898281 -9.897632 -9.895087 -9.894019 -9.892800 -9.890651 -9.888702 -7.671125 -5.694339 -5.689534 -5.680393 -0.849549 -0.774884 -0.728394 -0.708115 -0.681894 -0.667771 -0.665236 -0.618953 -0.582659 -0.564117 -0.543216 -0.540006 -0.506565 -0.492388 -0.447547 -0.434224 -0.415861 -0.410103 -0.403044 -0.394867 -0.390384 -0.376243 -0.368228 -0.364608 -0.364421 -0.352308 -0.342891 -0.335636 -0.333788 -0.315086 -0.304586 -0.302390 -0.291267 -0.283134 -0.279371 -0.276248 -0.263522 -0.226752 -0.219104 -0.177990 -0.168450 -0.033785 -0.030828 0.017884 0.033726 0.082675 0.090794 0.095372 0.100197 0.104885 0.106075 0.118706 0.121572 0.124929 0.133028 0.135758 0.150111 0.153019 0.158226 0.161349 0.164907 0.170818 0.175028 0.177982 0.187776 0.190756 0.197549 0.206379 0.208589 0.210965 0.212690 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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 -88.06998 -13.99557 -9.94711 -9.92445 -9.92366 -9.91591 -9.90928 -9.90027 -9.89828 -9.89763 -9.89509 -9.89402 -9.89280 -9.89065 -9.88870 -7.67113 -5.69434 -5.68953 -5.68039 -0.84955 -0.77488 -0.72839 -0.70811 -0.68189 -0.66777 -0.66524 -0.61895 -0.58266 -0.56412 -0.54322 -0.54001 -0.50656 -0.49239 -0.44755 -0.43422 -0.41586 -0.41010 -0.40304 -0.39487 -0.39038 -0.37624 -0.36823 -0.36461 -0.36442 -0.35231 -0.34289 -0.33564 -0.33379 -0.31509 -0.30459 -0.30239 -0.29127 -0.28313 -0.27937 -0.27625 -0.26352 -0.22675 -0.21910 -0.17799 -0.16845 -0.03378 -0.03083 0.01788 0.03373 0.08267 0.09079 0.09537 0.10020 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74105 1.22734 0.97807 1.00756 1.07459 0.85994 1.79057 1.79971 1.80490 0.21198 0.21101 0.21050 0.60040 0.71246 0.77453 0.35217 0.65421 0.80893 1.15934 0.83097 0.82574 0.72185 1.07272 0.99406 0.96271 0.23891 0.12871 0.11520 1.17430 0.81429 0.72403 0.61406 0.88331 0.89830 0.87200 0.14590 0.16857 0.10174 1.17429 0.81424 0.72435 0.62249 0.91062 0.86451 0.88521 0.16155 0.08229 0.14683 1.17430 0.81423 0.72457 0.62140 0.90109 0.87319 0.88343 0.14898 0.12650 0.12041 1.17434 0.81423 0.73108 0.62677 0.88108 0.90318 0.84430 0.14394 0.12830 0.10427 1.17436 0.81424 0.73228 0.62653 0.91093 0.84896 0.86116 0.19530 0.07957 0.12989 1.17440 0.81420 0.72372 0.79398 0.84867 0.87339 0.87872 0.18172 0.15985 0.21159 1.17445 0.81402 0.74267 0.63516 0.87233 0.89246 0.79886 0.02934 -0.00453 0.24628 1.17440 0.81407 0.75416 0.52876 0.89855 0.94325 0.76605 -0.04056 0.20227 0.22899 1.17439 0.81403 0.75475 0.52941 0.94687 0.90124 0.76471 0.14051 -0.07763 0.22856 1.17443 0.81409 0.75823 0.38406 0.89947 0.90732 0.76321 -0.14872 -0.18864 0.19237 1.17440 0.81407 0.75270 0.53982 0.92214 0.91247 0.77389 0.19997 0.03338 0.25451 1.17440 0.81405 0.75138 0.54949 0.90615 0.93182 0.77104 0.02821 0.21937 0.25151 1.17420 0.81433 0.72368 0.72861 0.89887 0.90833 0.92206 0.19275 0.21147 0.23280 0.51538 0.26777 0.51284 0.29742 0.51357 0.29010 0.51199 0.28064 0.51223 0.28502 0.51352 0.29072 0.51084 0.31194 0.51344 0.25260 0.51647 0.26686 0.51163 0.30118 0.50938 0.24284 0.51089 0.21914 0.51456 0.23827 0.50897 0.20618 0.51614 0.25481 0.51642 0.25591 0.51010 0.26670 0.50704 0.25794 0.51029 0.26665 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 S N 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 0.180086 -0.050226 -0.396495 -0.386369 -0.388089 -0.351483 -0.373226 -0.660231 -0.201051 -0.269937 -0.176851 0.444179 -0.377363 -0.397425 -0.807100 0.216854 0.189736 0.196328 0.207372 0.202749 0.195754 0.177217 0.233961 0.216673 0.187194 0.247775 0.269961 0.247161 0.284845 0.229048 0.227671 0.223199 0.235019 0.223065 0.00000 -5.34569642e-01 6.69112387e-01 4.39120801e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3587 1.7007 1.1161 2.4463 -85.1486 -98.0199 -100.3953 1.8536 1.2035 -1.1741 9.3727 -3.4987 -5.8740 1.8536 1.2035 -1.1741 40.7632 51.3974 -13.1337 9.9391 10.6230 4.1560 -6.8807 14.0540 -0.3460 0.2320 -4650.4236 -1334.5971 -501.9226 61.0262 -247.0981 59.5230 -24.8724 -311.4588 -22.3427 -984.8537 -907.3448 -307.7079 -11.6999 -99.0266 22.1344 0 -958.7271138 5.547E-9 2.57E-5 6.9683605,-2.6011724,-4.3671881,1.3780753,0.8947922,-0.8728799 C01 [X(C13H19N1S1)] -0.5345696 0.6691124 0.4391208 @ 0.000044103 -0.000007557 -0.000060897 0.000027097 -0.000074590 0.000040583 -0.000014537 0.000020650 -0.000000935 0.000004354 -0.000019842 -0.000014063 0.000000871 0.000041349 -0.000000634 -0.000005236 0.000019251 0.000036180 0.000012614 -0.000032459 -0.000051379 -0.000107865 0.000095956 0.000035970 0.000066635 -0.000021903 0.000046110 0.000023249 0.000040956 0.000019307 -0.000002799 -0.000022352 -0.000051268 0.000004183 -0.000003544 -0.000004666 -0.000027031 0.000007236 -0.000019137 0.000001197 -0.000011234 0.000000394 0.000018911 0.000023020 -0.000002382 0.000004937 -0.000011560 -0.000005447 0.000012651 -0.000010020 0.000000084 -0.000001976 -0.000003322 0.000019486 -0.000003528 -0.000002192 0.000000614 -0.000001575 -0.000006064 -0.000010587 -0.000003210 -0.000001465 -0.000017141 -0.000013015 -0.000010675 0.000006311 0.000001071 -0.000008219 0.000028012 0.000002357 0.000006965 0.000000622 -0.000002097 0.000005763 0.000016837 -0.000002062 0.000001212 0.000030988 0.000011423 0.000001197 -0.000002693 -0.000020998 0.000006059 0.000010083 0.000001580 0.000009097 0.000021214 -0.000008576 0.000003153 0.000008391 -0.000002830 -0.000007689 -0.000016866 -0.000010590 0.000004295 -0.000021627 -0.000013660 -0.000021314 -0.000009060 0.000004352 -0.000010158 -0.000032404 202.2107999999999 AuxInfo=1/0/N:15,3,4,5,13,14,10,11,6,7,8,12,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:34SNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s2;s1;s9;s9;;s10s12;s11s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000245763 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H19NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.2107999999999 0 1 AuxInfo=1/0/N:15,3,4,5,13,14,10,11,6,7,8,12,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:34SNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s2;s1;s9;s9;;s10s12;s11s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1610.inp" -scrdir="/scratch/" chk=000245763-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 000245763 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 32 14 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 31.9720718 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 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 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 (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| 0.000316 0.000085 0.091587 0.029572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.425421e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1075.7587277483 196 448 196 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.2107999999999 AuxInfo=1/0/N:15,3,4,5,13,14,10,11,6,7,8,12,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:34SNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s2;s1;s9;s9;;s10s12;s11s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.845980 0.000000 5.614889 2.930479 0.000000 4.662850 2.494799 1.545547 0.000000 5.236552 2.490035 1.546163 2.534622 0.000000 3.413450 1.481794 2.541976 1.541624 2.941691 0.000000 4.159235 1.486018 2.542885 2.948498 1.542674 2.483795 0.000000 1.920910 1.455172 4.342722 3.808390 3.812601 2.459369 2.473780 0.000000 1.842503 3.502283 6.096333 5.351385 5.377263 4.451736 4.496258 2.906906 0.000000 2.805064 4.880695 7.507587 6.751874 6.735100 5.822179 5.816544 4.103850 1.415683 0.000000 2.857755 3.295699 5.430103 4.899354 4.561296 4.353662 3.993972 3.251560 1.415776 2.448299 0.000000 4.697531 5.723180 7.773920 7.316097 6.765194 6.818121 6.251516 5.444930 2.855896 2.467896 2.471121 0.000000 4.130717 5.821651 8.231698 7.601430 7.321775 6.855885 6.565395 5.223973 2.448772 1.412775 2.822073 1.419021 0.000000 4.164653 4.578775 6.406166 6.030853 5.398522 5.670409 5.023690 4.580725 2.445551 2.816554 1.412717 1.419278 2.431489 0.000000 6.216439 7.095216 8.914309 8.564882 7.838521 8.204065 7.474297 6.902294 4.375130 3.861733 3.864390 1.519417 2.557987 2.559411 0.000000 6.529819 3.934751 1.106338 2.194178 2.192747 3.506258 3.506345 5.376200 6.867689 8.264671 6.061636 8.297137 8.882166 6.895249 9.327255 0.000000 6.057986 3.344104 1.110160 2.182301 2.181303 2.827921 2.821845 4.601732 6.757882 8.164001 6.231974 8.614406 8.981252 7.278853 9.801863 1.780827 0.000000 5.334762 3.442155 2.197218 1.106815 3.504054 2.174115 3.945268 4.620576 6.204583 7.575008 5.860168 8.261043 8.483115 7.010007 9.519667 2.557906 2.504750 0.000000 4.581773 2.783353 2.182174 1.107249 2.817388 2.167999 3.366151 4.068973 4.968537 6.330941 4.368106 6.671749 7.054124 5.381758 7.849435 2.508442 3.095680 1.785902 0.000000 5.177618 2.768703 2.181317 2.810262 1.107673 3.345714 2.170469 4.063114 4.987199 6.302346 3.957899 6.026836 6.729436 4.620416 7.006479 2.509424 3.094546 3.832951 2.639916 0.000000 6.187213 3.440867 2.197189 3.503980 1.107074 3.944009 2.175278 4.632657 6.245105 7.551436 5.370441 7.408676 8.049685 6.057294 8.372283 2.550920 2.505970 4.360745 3.836460 1.787961 0.000000 3.994033 2.150969 2.850314 2.186507 3.399163 1.121600 2.807396 2.809868 5.261389 6.582266 5.296242 7.742885 7.694874 6.633497 9.153307 3.859300 2.681434 2.473299 3.092591 4.071405 4.221211 0.000000 2.897401 2.100610 3.503071 2.187382 3.923228 1.105883 3.413478 2.612790 4.131212 5.417111 4.274305 6.654335 6.535824 5.634508 8.083696 4.350930 3.851410 2.540318 2.467242 4.132850 4.973200 1.797042 0.000000 4.245199 2.112999 3.505088 3.937079 2.188143 3.418786 1.106392 2.642365 4.223019 5.417298 3.644172 5.646138 6.020879 4.489298 6.792263 4.351942 3.841896 4.981459 4.165969 2.478593 2.532793 3.800356 4.205845 0.000000 4.708413 2.163118 2.835863 3.394088 2.179925 2.811204 1.120833 2.841468 5.315323 6.591624 4.991188 7.220241 7.430507 6.054562 8.463000 3.842120 2.657921 4.206903 4.078993 3.089849 2.470232 2.671423 3.805155 1.795014 0.000000 2.409646 2.165087 4.730364 4.172582 4.423058 2.672134 3.043554 1.113611 3.794576 4.853390 4.325343 6.443239 6.077907 5.659642 7.916784 5.816334 4.749405 4.799127 4.647915 4.874517 5.178121 2.585707 2.774443 3.363097 3.014328 0.000000 2.472728 2.105928 4.862341 4.599188 4.002918 3.397688 2.561980 1.101988 2.890658 3.924438 3.149861 5.070546 4.895529 4.289493 6.458411 5.868847 5.123854 5.508307 4.805782 4.202976 4.645175 3.715519 3.676255 2.262916 2.927169 1.807406 0.000000 2.911487 5.402673 8.161545 7.315139 7.477019 6.235516 6.432736 4.411665 2.178435 1.095443 3.440502 3.457959 2.180699 3.911796 4.737618 8.982747 8.730820 8.059681 6.983814 7.150331 8.314436 6.880699 5.723064 6.090596 7.089751 4.947596 4.292199 0.000000 2.986820 2.487646 4.348300 3.887519 3.521865 3.504474 3.120082 2.888328 2.170400 3.435362 1.095523 3.467364 3.917438 2.191571 4.749208 4.966533 5.184581 4.890875 3.375057 2.915835 4.388336 4.490348 3.599362 2.953318 4.180373 3.983630 2.961674 4.337551 0.000000 4.975417 6.863105 9.323207 8.670536 8.405841 7.883476 7.611411 6.166618 3.437981 2.170928 3.919194 2.179743 1.097166 3.429698 2.764227 9.978878 10.059189 9.531067 8.122210 7.817705 9.115026 8.691790 7.513518 7.033225 8.440865 6.945685 5.803002 2.500327 5.014511 0.000000 5.027970 4.905402 6.264677 6.080130 5.198293 5.972179 5.107880 5.178434 3.435536 3.914018 2.170399 2.178235 3.428738 1.097494 2.763212 6.605395 7.198280 7.078372 5.370033 4.290166 5.740914 6.960008 6.073348 4.559405 6.180232 6.287976 4.878174 5.009234 2.516167 4.341140 0.000000 6.702271 7.806700 9.802635 9.451083 8.680626 8.969069 8.185430 7.444241 4.895552 4.117118 4.623036 2.181915 2.725524 3.432453 1.104553 10.275376 10.641209 10.414381 8.790406 7.911403 9.187326 9.865369 8.825894 7.436756 9.113528 8.396921 6.913582 4.818161 5.582381 2.522734 3.758181 0.000000 6.676375 7.626283 9.300697 8.855023 8.343778 8.602609 8.102253 7.522675 4.873244 4.358705 4.355490 2.179181 3.088399 3.090374 1.107742 9.633503 10.248563 9.745743 8.039807 7.441119 8.933287 9.609800 8.398486 7.520584 9.137326 8.544554 7.206852 5.196443 5.193430 3.200023 3.197210 1.780781 0.000000 6.719098 7.174002 8.745039 8.579604 7.575869 8.339968 7.341181 7.127745 4.895574 4.617678 4.122524 2.182178 3.431751 2.727684 1.104534 9.086543 9.639453 9.576536 7.874253 6.709217 7.985707 9.283210 8.358108 6.595110 8.333505 8.180948 6.612770 5.565690 4.840001 3.758409 2.524001 1.786952 1.780828 0.000000 C13H19NS 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 0 202.2107999999999 AuxInfo=1/0/N:15,3,4,5,13,14,10,11,6,7,8,12,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:34SNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s2;s1;s9;s9;;s10s12;s11s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9385581 0.2708245 0.2290330 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43149 LenC2= 7928 LenP2D= 25508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.63D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -958.430647459339 -958.500187850484 -0.069540391145 -958.708966402999 -0.208778552515 -958.714246173306 -0.005279770307 -958.726188669152 -0.011942495847 -958.727074905060 -0.000886235907 -958.727147944824 -0.000073039764 -958.727158759180 -0.000010814356 -958.727074547571 0.000084211609 -958.727074274353 0.000000273218 -958.727074956633 -0.000000682280 -958.727075110164 -0.000000153530 -958.727075121556 -0.000000011392 -958.727075122185 -0.000000000629 -958.727075122275 -0.000000000091 -958.727075122307 -0.000000000031 -958.727075122295 0.000000000012 -958.727075122 17 9.546029494148e+02 -4.399017584045e+03 1.409928831760e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203053. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 3.27D+02 9.15D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 6.32D+01 1.80D+00. 102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 2.56D-01 3.96D-02. 102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 7.88D-05 7.25D-04. 54 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 8.06D-09 6.67D-06. 3 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 3.19D-13 4.75D-08. 2 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 3.07D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 467 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.750 9.994 166.130 3.048 -0.388 108.531 351.354 18.012 315.112 8.908 -3.367 177.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1962.100S 2018-01-31T23:32:00.000+01:00 -88.06999 -13.99556 -9.94711 -9.92445 -9.92366 -9.91591 -9.90928 -9.90027 -9.89828 -9.89763 -9.89509 -9.89402 -9.89279 -9.89065 -9.88870 -7.67113 -5.69435 -5.68954 -5.68040 -0.84954 -0.77488 -0.72839 -0.70811 -0.68190 -0.66777 -0.66524 -0.61895 -0.58266 -0.56412 -0.54322 -0.54001 -0.50656 -0.49239 -0.44754 -0.43423 -0.41586 -0.41010 -0.40304 -0.39487 -0.39038 -0.37624 -0.36823 -0.36461 -0.36442 -0.35231 -0.34289 -0.33564 -0.33379 -0.31509 -0.30459 -0.30239 -0.29127 -0.28313 -0.27937 -0.27625 -0.26352 -0.22676 -0.21910 -0.17800 -0.16845 -0.03378 -0.03082 0.01789 0.03372 0.08267 0.09079 0.09537 0.10020 0.10489 0.10608 0.11871 0.12157 0.12493 0.13303 0.13575 0.15012 0.15302 0.15823 0.16135 0.16491 0.17082 0.17503 0.17799 0.18778 0.19076 0.19755 0.20638 0.20861 0.21097 0.21269 0.21924 0.22428 0.23377 0.24993 0.25308 0.26670 0.27129 0.28043 0.29157 0.29706 0.30021 0.31362 0.32113 0.33093 0.34014 0.35082 0.35496 0.35719 0.36131 0.36769 0.37988 0.38254 0.38895 0.39587 0.40238 0.41005 0.42005 0.42645 0.43056 0.43222 0.43774 0.45246 0.45576 0.47289 0.48397 0.48692 0.49434 0.51892 0.52663 0.52907 0.55966 0.57868 0.61191 0.62882 0.63652 0.65785 0.69019 0.70210 0.73234 0.73660 0.79007 0.80702 0.80916 0.84209 0.85948 0.88426 0.89716 0.92450 0.93315 0.95460 0.96495 0.96677 0.98898 1.00771 1.01103 1.03604 1.05308 1.06343 1.08276 1.08939 1.09879 1.11172 1.11956 1.14908 1.15983 1.17184 1.18439 1.19248 1.21244 1.22677 1.25817 1.28729 1.36127 1.37043 1.44352 1.46884 1.54966 5.16212 5.18252 5.27352 7.49493 22.30814 22.47238 22.54274 22.55517 22.57889 22.58363 22.60931 22.62238 22.66266 22.66898 22.67195 22.70195 22.79541 31.53097 191.74865 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 S N 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 0.179931 -0.050163 -0.396419 -0.386011 -0.388286 -0.351852 -0.372862 -0.660209 -0.200871 -0.269824 -0.177124 0.444088 -0.377366 -0.397265 -0.807073 0.216819 0.189704 0.196287 0.207280 0.202764 0.195757 0.177266 0.234001 0.216622 0.187117 0.247758 0.269955 0.247135 0.284906 0.229051 0.227600 0.223203 0.235022 0.223056 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 S N C C C C C C C C C C C C C 0.179931 -0.050163 0.010104 0.017556 0.010235 0.059416 0.030877 -0.142495 -0.200871 -0.022688 0.107782 0.444088 -0.148315 -0.169665 -0.125791 0.00000 4.90266611e-01 -6.89173387e-01 4.59870145e-01 2.21749907e+02 9.99397982e+00 1.66129668e+02 3.04771842e+00 -3.88072031e-01 1.08530946e+02 -24.7598 -7.8007 -0.0009 -0.0002 0.0015 9.6431 20.5886 25.5126 34.6306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.8513 20.4428 34.5957 41.8242 89.7490 100.0738 147.5227 180.3562 223.7698 246.2393 292.8112 320.3248 331.6162 354.8731 363.6242 386.7721 407.8200 436.5030 451.8794 497.2195 539.7341 602.9405 631.8341 656.4908 711.0513 741.1383 785.4063 802.4965 819.7972 849.1939 853.2472 855.0904 882.4461 946.3229 954.6544 956.2782 984.3411 985.6866 990.6207 1006.1315 1046.1302 1046.6615 1071.9892 1078.4657 1100.8449 1115.2359 1123.9330 1148.8453 1163.5895 1181.1017 1189.0944 1219.1516 1253.8947 1264.7140 1273.5926 1290.4152 1298.2230 1301.8415 1330.7758 1338.0288 1347.1581 1355.9030 1357.9764 1376.9265 1396.4216 1396.7789 1439.1770 1449.0728 1458.7035 1464.6703 1467.4986 1471.1772 1474.5230 1476.9862 1481.6335 1572.8736 1606.7261 2839.5448 2847.5367 2917.3388 2965.9277 2972.5864 2982.7464 2986.4632 3023.2293 3028.4780 3036.1239 3045.2793 3053.2677 3054.4592 3079.1377 3082.3050 3114.9189 3119.1716 3141.4034 3149.5298 3.1442 3.7089 3.6014 1.0313 4.1184 3.7332 4.7793 3.0907 2.2715 2.3131 3.7803 2.3695 3.3538 5.8212 1.7753 3.5673 2.9389 3.4500 2.9754 2.7109 1.7542 5.3748 6.8920 5.4139 3.4534 3.6723 4.9626 1.4734 1.3532 2.2916 1.3186 1.4681 1.9363 1.7356 1.3047 1.3833 1.3894 1.3710 2.5263 3.9946 1.9729 1.6174 2.8871 1.4079 2.1689 1.3225 2.4219 1.2775 2.4698 1.2274 1.1277 2.8978 1.2722 1.2193 1.2090 1.5733 1.3287 1.4186 1.3033 1.4198 1.4813 1.4190 4.8533 1.4344 2.9613 1.2691 1.1021 1.0934 1.0872 1.0978 1.0839 1.0919 1.0537 1.1496 2.1533 6.1144 6.1522 1.0708 1.0700 1.0679 1.0634 1.0386 1.0613 1.0616 1.0880 1.0894 1.0946 1.1032 1.0949 1.1038 1.0944 1.0996 1.0887 1.0883 1.0960 1.0963 0.0002 0.0009 0.0025 0.0011 0.0195 0.0220 0.0613 0.0592 0.0670 0.0826 0.1910 0.1432 0.2173 0.4319 0.1383 0.3144 0.2880 0.3873 0.3580 0.3949 0.3011 1.1512 1.6211 1.3747 1.0287 1.1885 1.8036 0.5591 0.5358 0.9736 0.5656 0.6325 0.8884 0.9157 0.7006 0.7453 0.7932 0.7848 1.4607 2.3825 1.2721 1.0439 1.9548 0.9648 1.5486 0.9692 1.8026 0.9934 1.9702 1.0088 0.9395 2.5377 1.1785 1.1491 1.1554 1.5436 1.3194 1.4165 1.3599 1.4977 1.5839 1.5371 5.2731 1.6023 3.4022 1.4589 1.3449 1.3527 1.3630 1.3875 1.3752 1.3924 1.3497 1.4775 2.7851 8.9124 9.3576 5.0872 5.1120 5.3550 5.5112 5.4073 5.5631 5.5784 5.8589 5.8867 5.9448 6.0279 6.0136 6.0676 6.1133 6.1553 6.2236 6.2383 6.3726 6.4074 0.5860 0.2966 0.3253 0.5386 0.1732 2.4385 1.6788 0.0699 2.5268 0.7043 0.8134 5.9329 0.1729 2.0914 2.1964 1.2670 0.5078 4.2963 0.0553 23.2864 0.8316 3.5505 1.5725 51.0180 0.4483 4.9443 1.9329 0.1889 50.5779 0.7486 2.9843 6.5181 0.4527 17.5059 1.2131 1.2614 0.4880 1.0206 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