Gaussian 09 GINC-KIMIK2027 CBGUSER 000226994 EM64L-G09RevD.01 8-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 290.2330999999998 0 1 AuxInfo=1/0/N:21,15,16,12,13,19,20,9,10,17,14,11,18,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:36SO1O1ONN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;s1;s8;s8;s7;s9s11;s10s11;;s14;s14;s6s14;s4;s15s18;s16s18;s4;s9;s10;s12;s13;s5;s15;s16;s17;s19;s20;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20541.inp" -scrdir="/scratch/" chk=000226994.chk nprocshared=4 mem=7500MB #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 000226994 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 32 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 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 1 1 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 17 18 18 19 20 21 21 21 2 3 5 8 18 21 6 26 17 11 32 33 9 10 12 22 13 23 12 13 24 25 15 16 17 19 27 20 28 29 19 20 30 31 34 35 36 1.4502 1.4505 1.7031 1.7686 1.3609 1.4269 1.4528 1.0271 1.2918 1.4103 1.0113 1.0114 1.3837 1.3836 1.395 1.0856 1.3949 1.0856 1.3948 1.3949 1.087 1.087 1.3947 1.3949 1.4546 1.395 1.0871 1.3948 1.0867 1.1054 1.3948 1.3949 1.0846 1.0866 1.0948 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 18 1 1 6 5 11 11 32 1 1 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 15 15 16 14 14 19 14 14 20 6 6 14 4 4 19 15 15 18 16 16 18 4 4 4 34 34 35 1 1 1 1 1 1 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 5 8 5 8 8 21 6 26 26 17 32 33 33 9 10 10 12 22 22 13 23 23 12 13 13 11 24 24 11 25 25 16 17 17 19 27 27 20 28 28 14 29 29 19 20 20 18 30 30 18 31 31 34 35 36 35 36 36 120.3988 109.2926 106.986 109.0162 107.925 101.5583 117.074 116.1098 120.6436 118.3209 113.0748 120.0418 120.0357 119.9224 119.2028 119.1792 121.618 119.1949 121.9182 118.885 119.1925 121.899 118.9074 119.9982 119.9952 120.0066 119.9918 119.3111 120.697 119.9961 119.3041 120.6998 120.0026 119.969 120.0283 119.9988 120.7953 119.2059 119.9963 121.6926 118.3111 121.8329 121.1205 117.0465 120.0132 119.9896 119.9971 120.0001 116.1623 123.8376 120.005 119.6801 120.3148 107.1692 111.5456 111.5544 106.9727 106.9726 112.2725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 5 5 21 21 18 18 18 1 26 5 5 32 32 33 33 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 7 7 13 13 7 7 12 12 16 16 17 17 15 15 17 17 15 15 16 16 14 14 27 27 14 14 28 28 4 4 20 20 4 4 19 19 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 5 5 5 5 5 5 8 8 8 8 8 8 18 18 21 21 21 6 6 17 17 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 6 26 6 26 6 26 9 10 9 10 9 10 19 20 34 35 36 17 17 14 29 12 13 12 13 12 22 12 22 13 23 13 23 11 24 11 24 11 25 11 25 9 24 9 24 10 25 10 25 19 27 19 27 20 28 20 28 6 29 6 29 18 30 18 30 18 31 18 31 15 30 15 30 16 31 16 31 173.9141 19.1677 -52.6367 152.6169 61.1141 -93.6322 -24.5215 155.4609 -155.4335 24.549 90.0031 -90.0145 0.0065 -179.9079 179.9811 -63.2449 63.2024 178.3771 -26.2656 179.4607 -0.4153 -179.9488 0.0795 -0.0802 179.9481 179.9854 -0.5152 0.0034 179.5028 -179.9868 0.4027 -0.0048 -179.6153 0.0025 179.8933 -179.5123 0.3786 0.0003 -179.9104 179.6226 -0.2882 -179.9786 0.1322 -0.0068 -179.8961 179.9771 -0.1133 0.0054 179.915 0.0009 -179.9868 179.9735 -0.0141 0.0077 179.9627 -179.9649 -0.0099 -179.917 -0.0361 0.0556 179.9365 -0.0069 -179.9861 179.981 0.0018 -0.0103 179.9682 -179.9668 0.0117 -179.9101 0.0674 0.0043 179.9818 179.9187 -0.0597 0.0043 -179.9741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 216 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= 12880 NPrTT= 65465 LenC2= 10512 LenP2D= 32740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.35D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00600 0.01147 0.01337 0.01349 0.01554 0.01557 0.01602 0.01711 0.01916 0.01975 0.02151 0.02155 0.02156 0.02157 0.02157 0.02158 0.02161 0.02162 0.02164 0.02167 0.02179 0.02187 0.02205 0.02231 0.02241 0.02297 0.03077 0.03696 0.06191 0.07727 0.10006 0.10708 0.10804 0.11427 0.13177 0.14018 0.15689 0.15873 0.15963 0.16000 0.16000 0.16000 0.16002 0.16004 0.16010 0.16015 0.16021 0.16041 0.16113 0.16271 0.19172 0.20432 0.21894 0.22016 0.22020 0.22596 0.23001 0.23587 0.24103 0.24772 0.24997 0.25044 0.25108 0.25353 0.26343 0.30638 0.33212 0.34155 0.34206 0.34444 0.35156 0.35163 0.35176 0.35198 0.35240 0.35329 0.35369 0.35595 0.37886 0.39909 0.42201 0.42481 0.42531 0.42896 0.43182 0.44034 0.44231 0.45740 0.45759 0.46277 0.46367 0.46418 0.46546 0.46750 0.47044 0.48219 0.48622 0.51924 0.55392 0.70430 0.87677 RFO step: Lambda=-4.77849836D-09. 1 2 0.00088941 0.00000017 0.00000006 0.00000001 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 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 3.07939 3.07711 3.70523 3.50089 2.64669 2.76979 2.58676 1.98218 2.49909 2.62500 1.92006 1.92009 2.65925 2.65839 2.65364 2.06845 2.65442 2.06812 2.70200 2.70070 2.07111 2.07117 2.68356 2.69950 2.76410 2.66605 2.07362 2.64499 2.06804 2.09534 2.67841 2.68807 2.06715 2.06788 2.07803 2.09236 2.09252 2.13008 1.75625 1.92628 1.94327 1.89361 1.78016 2.05334 1.95921 1.82206 2.07319 2.10001 2.11090 2.11092 2.06136 2.07026 2.06759 2.14519 2.06686 2.10021 2.11597 2.06685 2.09534 2.12086 2.10061 2.10215 2.08041 2.10346 2.08982 2.08991 2.10359 2.08983 2.08976 2.06646 2.08661 2.13008 2.11914 2.08489 2.07915 2.10757 2.06739 2.10823 2.12309 2.11841 2.04132 2.17602 2.01054 2.09662 2.08080 2.08681 2.11558 2.09577 2.12135 2.06606 1.83455 1.94115 1.94230 1.91543 1.91519 1.91378 -2.96155 -0.69341 -0.67938 1.58877 1.33726 -2.67778 -0.42509 2.69839 -2.80112 0.32236 1.42946 -1.73025 -0.01229 3.13101 -3.13554 -1.06380 1.07558 2.61707 0.48609 3.06976 -0.04174 3.13753 0.00195 -0.00128 -3.13687 3.12077 -0.00218 -0.00185 -3.12481 -3.12061 0.00297 0.00204 3.12563 0.00436 -3.13585 3.12714 -0.01307 -0.00474 3.13791 -3.12805 0.01460 3.14047 -0.00251 -0.00706 3.13315 -3.14028 0.00026 0.00725 -3.13540 0.00608 -3.13842 -3.12670 0.01198 -0.00545 3.13781 3.12710 -0.01282 -3.14037 -0.02760 0.01037 3.12313 -0.00274 3.13878 -3.14143 0.00009 0.00153 -3.13886 3.14141 0.00102 -3.14116 0.00051 -0.00135 3.14032 -3.14127 -0.00085 0.00194 -3.14082 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00004 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00005 0.00006 -0.00005 0.00001 -0.00001 0.00002 -0.00004 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00047 0.00052 0.00046 0.00050 0.00043 0.00048 -0.00005 -0.00008 -0.00002 -0.00005 -0.00007 -0.00010 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00009 -0.00010 0.00010 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00002 -0.00013 0.00000 -0.00010 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00005 -0.00005 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00022 0.00016 0.00022 0.00015 0.00021 0.00014 -0.00027 -0.00026 -0.00027 -0.00026 -0.00030 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3.07939 3.07717 3.70519 3.50092 2.64670 2.76981 2.58676 1.98220 2.49908 2.62501 1.92006 1.92008 2.65925 2.65837 2.65365 2.06845 2.65443 2.06812 2.70200 2.70069 2.07111 2.07117 2.68355 2.69950 2.76410 2.66605 2.07362 2.64499 2.06804 2.09534 2.67840 2.68806 2.06715 2.06788 2.07803 2.09235 2.09251 2.13006 1.75618 1.92635 1.94336 1.89355 1.78018 2.05331 1.95927 1.82198 2.07319 2.10003 2.11090 2.11092 2.06137 2.07028 2.06756 2.14520 2.06685 2.10023 2.11595 2.06684 2.09534 2.12086 2.10061 2.10216 2.08041 2.10346 2.08982 2.08991 2.10359 2.08982 2.08977 2.06647 2.08661 2.13007 2.11913 2.08490 2.07915 2.10756 2.06739 2.10823 2.12310 2.11840 2.04131 2.17601 2.01054 2.09663 2.08079 2.08680 2.11559 2.09577 2.12135 2.06607 1.83454 1.94114 1.94230 1.91544 1.91519 1.91379 -2.96086 -0.69274 -0.67870 1.58942 1.33790 -2.67716 -0.42541 2.69805 -2.80141 0.32205 1.42909 -1.73064 -0.01230 3.13099 -3.13555 -1.06381 1.07558 2.61695 0.48604 3.06977 -0.04170 3.13752 0.00193 -0.00131 -3.13690 3.12074 -0.00220 -0.00186 -3.12481 -3.12059 0.00300 0.00204 3.12563 0.00436 -3.13585 3.12713 -0.01307 -0.00473 3.13792 -3.12804 0.01461 3.14048 -0.00251 -0.00705 3.13316 -3.14029 0.00025 0.00723 -3.13541 0.00610 -3.13842 -3.12666 0.01200 -0.00546 3.13782 3.12707 -0.01284 -3.14045 -0.02771 0.01030 3.12304 -0.00275 3.13876 -3.14143 0.00009 0.00152 -3.13886 3.14139 0.00100 -3.14117 0.00050 -0.00135 3.14032 -3.14125 -0.00083 0.00195 -3.14081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000004 0.004007 0.000889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.174653e-09 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 1 1 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 17 18 18 19 20 21 21 21 2 3 5 8 18 21 6 26 17 11 32 33 9 10 12 22 13 23 12 13 24 25 15 16 17 19 27 20 28 29 19 20 30 31 34 35 36 1.6295 1.6283 1.9607 1.8526 1.4006 1.4657 1.3689 1.0489 1.3225 1.3891 1.0161 1.0161 1.4072 1.4068 1.4042 1.0946 1.4047 1.0944 1.4298 1.4291 1.096 1.096 1.4201 1.4285 1.4627 1.4108 1.0973 1.3997 1.0944 1.1088 1.4174 1.4225 1.0939 1.0943 1.0996 1.1072 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 18 1 1 6 5 11 11 32 1 1 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 15 15 16 14 14 19 14 14 20 6 6 14 4 4 19 15 15 18 16 16 18 4 4 4 34 34 35 1 1 1 1 1 1 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 5 8 5 8 8 21 6 26 26 17 32 33 33 9 10 10 12 22 22 13 23 23 12 13 13 11 24 24 11 25 25 16 17 17 19 27 27 20 28 28 14 29 29 19 20 20 18 30 30 18 31 31 34 35 36 35 36 36 122.0448 100.6254 110.368 111.3409 108.4961 101.9958 117.6475 112.2543 104.3964 118.7852 120.3219 120.9458 120.9467 118.1073 118.617 118.464 122.9104 118.4221 120.3329 121.2362 118.4217 120.0539 121.5161 120.356 120.4446 119.1985 120.5193 119.7378 119.7429 120.5267 119.7386 119.7346 118.3993 119.554 122.0446 121.4175 119.4555 119.1267 120.7549 118.4526 120.7925 121.6442 121.3757 116.9589 124.6767 115.1955 120.1277 119.2209 119.5654 121.2137 120.0788 121.5444 118.3767 105.1118 111.2198 111.2857 109.7463 109.7324 109.6514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 5 5 21 21 18 18 18 1 26 5 5 32 32 33 33 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 7 7 13 13 7 7 12 12 16 16 17 17 15 15 17 17 15 15 16 16 14 14 27 27 14 14 28 28 4 4 20 20 4 4 19 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 5 5 5 5 5 5 8 8 8 8 8 8 18 18 21 21 21 6 6 17 17 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 6 26 6 26 6 26 9 10 9 10 9 10 19 20 34 35 36 17 17 14 29 12 13 12 13 12 22 12 22 13 23 13 23 11 24 11 24 11 25 11 25 9 24 9 24 10 25 10 25 19 27 19 27 20 28 20 28 6 29 6 29 18 30 18 30 18 31 18 31 15 30 15 30 16 31 16 -169.6844 -39.7294 -38.9254 91.0296 76.6193 -153.4257 -24.356 154.6061 -160.4923 18.4698 81.9019 -99.1359 -0.7044 179.3934 -179.6535 -60.9511 61.6263 149.9469 27.8512 175.8841 -2.3915 179.7674 0.1115 -0.0733 -179.7292 178.807 -0.125 -0.1062 -179.0382 -178.7976 0.1704 0.1171 179.0852 0.2498 -179.6709 179.1717 -0.749 -0.2718 179.7888 -179.224 0.8366 179.9355 -0.1439 -0.4043 179.5164 -179.9246 0.0149 0.4155 -179.6451 0.3485 -179.8183 -179.1469 0.6862 -0.3125 179.7832 179.1697 -0.7346 -179.9297 -1.5814 0.5939 178.9423 -0.1567 179.839 -179.9904 0.0054 0.0876 -179.8435 179.9896 0.0585 -179.975 0.0293 -0.0774 179.9269 -179.9818 -0.0486 0.1113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2330999999998 AuxInfo=1/0/N:21,15,16,12,13,19,20,9,10,17,14,11,18,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:36SO1O1ONN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;s1;s8;s8;s7;s9s11;s10s11;;s14;s14;s6s14;s4;s15s18;s16s18;s4;s9;s10;s12;s13;s5;s15;s16;s17;s19;s20;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450226 0.000000 1.450494 2.517129 0.000000 8.988895 10.263501 8.924038 0.000000 1.703108 2.576003 2.571840 7.772142 0.000000 2.681241 3.884347 3.055464 6.381947 1.452807 0.000000 5.945978 6.518940 6.539403 9.986254 6.505207 6.386516 0.000000 1.768555 2.594127 2.609743 8.890332 2.689865 3.129401 4.177423 0.000000 2.725893 2.925055 3.840359 9.686322 3.463965 4.081126 3.705000 1.383732 0.000000 2.725498 3.827536 2.946281 8.314197 3.463718 3.337010 3.705032 1.383644 2.415916 0.000000 4.535712 5.149724 5.169569 9.425235 5.154677 5.140066 1.410266 2.767157 2.415922 2.416009 0.000000 4.024127 4.301299 4.975552 9.936472 4.659961 5.000670 2.429270 2.396603 1.394958 2.789829 1.394824 0.000000 4.023795 4.959342 4.322901 8.604201 4.659708 4.414271 2.429296 2.396468 2.789718 1.394924 1.394898 2.416050 0.000000 5.082303 6.231581 5.295990 4.150624 3.677710 2.401416 7.644859 5.304700 6.107622 5.192145 6.656454 6.739673 5.922597 0.000000 6.292950 7.322695 6.576667 3.658569 4.750282 3.652435 8.749878 6.572864 7.255948 6.536401 7.835373 7.860553 7.201570 1.394694 0.000000 5.350882 6.670369 5.317780 3.658278 4.282675 2.836140 7.232353 5.318276 6.249445 4.844077 6.347627 6.714058 5.430149 1.394941 2.415927 0.000000 3.836895 4.866294 4.257662 5.605178 2.291436 1.291847 7.219669 4.296056 5.064109 4.509482 6.070675 5.906656 5.438545 1.454554 2.467318 2.468267 0.000000 7.679888 8.929589 7.676237 1.360914 6.421737 5.046739 9.077835 7.652290 8.455956 7.176926 8.393434 8.801584 7.580964 2.789711 2.416023 2.415962 4.244265 0.000000 7.495221 8.606764 7.661107 2.386729 6.035153 4.815870 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118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74090 1.22758 0.97491 1.00637 1.15190 0.39451 1.79789 1.80113 1.79998 0.20845 0.20795 0.20744 0.72516 0.76596 0.75138 0.35562 0.44533 0.26203 1.13254 0.85904 0.95818 1.01871 1.05172 1.18423 1.17417 0.34457 0.41539 0.42387 1.13255 0.85902 0.96071 1.01734 1.21518 1.24107 0.94821 0.43804 0.45592 0.26040 1.13221 0.85946 0.94035 0.87950 0.99658 1.24756 1.22808 0.13996 0.41727 0.38899 1.15930 0.83105 0.81753 0.83188 0.90930 1.14890 1.00142 0.19095 0.46058 0.29818 1.15999 0.83002 0.90497 0.79104 0.86918 0.92300 1.04296 -0.02100 0.22164 0.24108 1.15903 0.83142 0.81039 0.75940 1.15152 0.94874 1.05290 0.46436 0.20377 0.31760 1.17419 0.81394 0.74280 0.51881 0.90128 0.85164 0.93127 0.20317 -0.06400 0.07534 1.17435 0.81402 0.75383 0.52084 0.80535 0.94069 0.88723 0.16629 0.03779 0.13366 1.17436 0.81401 0.75721 0.51362 0.81128 0.91955 0.89820 0.19323 -0.07604 0.18364 1.17443 0.81406 0.77440 0.28539 0.82564 0.83734 0.90751 0.05280 -0.08044 -0.12917 1.17427 0.81413 0.74567 0.52434 0.85128 0.91386 0.89417 0.23268 0.08958 0.15980 1.17427 0.81411 0.74548 0.52899 0.84329 0.92929 0.88683 0.19606 0.16446 0.13149 1.17428 0.81395 0.75868 0.37033 0.90578 0.86052 0.88293 -0.12620 -0.00639 -0.11281 1.17435 0.81396 0.75036 0.56425 0.91534 0.84638 0.86928 0.08602 0.22283 0.18952 1.17435 0.81400 0.75451 0.54630 0.93869 0.82911 0.86206 0.13797 0.13920 0.15070 1.17434 0.81403 0.76879 0.50768 0.88763 0.86436 0.86823 0.03323 0.20320 0.21158 1.17440 0.81400 0.78145 0.25002 0.83097 0.83710 0.89993 -0.07320 0.09815 0.03305 1.17426 0.81410 0.74701 0.51032 0.93610 0.85659 0.87447 0.12716 0.16382 0.17240 1.17430 0.81408 0.74878 0.53338 0.90297 0.86664 0.87993 0.02117 0.21298 0.20046 1.17427 0.81430 0.74877 0.68029 0.79846 0.97328 0.89703 0.12046 0.20338 0.15499 0.51468 0.21190 0.51286 0.20764 0.51825 0.24847 0.51821 0.24779 0.48486 0.19254 0.52001 0.24785 0.51536 0.21284 0.51546 0.27872 0.51978 0.22745 0.51515 0.22994 0.49699 0.19475 0.49714 0.19590 0.51612 0.23105 0.51621 0.25743 0.51639 0.25898 4.2049 6.3446 -5.1745 9.2039 -109.5250 -125.0716 -126.0481 -30.1757 1.6663 10.8335 10.6899 -4.8567 -5.8332 -30.1757 1.6663 10.8335 285.7372 152.1691 -19.5203 -8.7400 128.7145 -101.5665 11.5233 25.3667 -24.7295 4.7954 -8466.4646 -2149.7010 -648.9586 -428.3159 -89.5504 -584.3564 35.5006 79.3009 48.3461 -2005.2798 -1725.8257 -481.4952 -107.7555 51.9472 -104.8338 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 0 290.2330999999998 AuxInfo=1/0/N:21,15,16,12,13,19,20,9,10,17,14,11,18,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:36SO1O1ONN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;s1;s8;s8;s7;s9s11;s10s11;;s14;s14;s6s14;s4;s15s18;s16s18;s4;s9;s10;s12;s13;s5;s15;s16;s17;s19;s20;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629544 0.000000 1.628336 2.850024 0.000000 9.013608 10.410710 8.634983 0.000000 1.960723 2.770941 2.969794 7.837568 0.000000 2.784081 3.986081 3.217308 6.491379 1.368854 0.000000 6.041656 6.777395 6.731309 10.946168 6.748154 6.882921 0.000000 1.852592 2.861633 2.827998 9.220956 2.964196 3.468397 4.189244 0.000000 2.812402 3.161109 4.094827 10.178888 3.625714 4.354857 3.727459 1.407215 0.000000 2.809853 4.101962 3.087181 8.714180 3.814353 3.842630 3.728096 1.406757 2.471916 0.000000 4.652594 5.434260 5.389558 10.216253 5.427604 5.635537 1.389092 2.800153 2.460817 2.460667 0.000000 4.118822 4.541017 5.218543 10.641306 4.842042 5.365525 2.445714 2.415212 1.404248 2.840428 1.429835 0.000000 4.117400 5.238359 4.473999 9.254084 4.984905 4.960260 2.446197 2.415169 2.840407 1.404661 1.429148 2.465893 0.000000 5.148944 6.353450 5.153779 4.240153 3.689915 2.432711 8.514319 5.714947 6.610054 5.721911 7.442091 7.417620 6.640831 0.000000 6.410454 7.484043 6.397948 3.755792 4.824290 3.706383 9.850616 7.088583 7.927608 7.140923 8.810092 8.747001 8.043094 1.420078 0.000000 5.366979 6.792415 5.175785 3.680005 4.283002 2.915722 7.906661 5.586157 6.577438 5.246340 6.944893 7.192115 6.002559 1.428513 2.446820 0.000000 3.988169 5.018451 4.268983 5.702760 2.334631 1.322460 8.032198 4.784811 5.599798 5.110465 6.842320 6.579460 6.169794 1.462698 2.491021 2.529309 0.000000 7.723892 9.074318 7.433453 1.400565 6.471031 5.139195 10.069820 8.027505 8.975229 7.649654 9.232479 9.534834 8.302721 2.843089 2.439592 2.445034 4.305450 0.000000 7.594049 8.772443 7.436745 2.495854 6.114693 4.899082 10.565642 8.135348 9.017246 7.998227 9.625817 9.722238 8.788174 2.468947 1.410811 2.835411 3.795908 1.417351 0.000000 6.718456 8.174276 6.397373 2.383531 5.681324 4.314096 8.760932 6.845676 7.837359 6.342194 7.933335 8.331191 6.947254 2.458581 2.820054 1.399669 3.807179 1.422463 2.460933 0.000000 10.145616 11.458801 9.793261 1.465710 8.835939 7.535290 12.315509 10.477659 11.405414 10.062409 11.570179 11.920321 10.646137 5.149968 4.299832 4.895723 6.579344 2.452557 2.890186 3.728338 0.000000 2.927740 2.721536 4.424751 10.712073 3.582344 4.581451 4.624431 2.175806 1.094576 3.455491 3.460850 2.182691 3.934624 6.908942 8.144111 7.089453 5.741423 9.446690 9.331528 8.408980 11.863396 0.000000 2.918464 4.402236 2.613643 8.129490 3.906838 3.684727 4.627820 2.172267 3.453426 1.094402 3.462256 3.934371 2.185855 5.333675 6.741530 4.751360 4.869587 7.104904 7.520821 5.781843 9.488715 4.342941 0.000000 4.980190 5.140752 6.196340 11.489592 5.589107 6.209720 2.686954 3.412471 2.167927 3.936398 2.191002 1.095983 3.459639 8.245920 9.526222 8.088749 7.368235 10.382374 10.521632 9.221414 12.737743 2.515579 5.030315 0.000000 4.978066 6.205351 5.061277 9.116161 5.806524 5.580163 2.687881 3.412397 3.936413 2.168333 2.190318 3.459728 1.096014 6.973952 8.354280 6.132969 6.710074 8.297324 8.947466 6.896914 10.549601 5.030615 2.520525 4.366856 0.000000 2.442820 2.730364 3.362599 8.279419 1.048927 2.087292 7.684953 3.795186 4.347317 4.750447 6.352924 5.643676 5.959390 4.051028 4.971111 4.892507 2.598503 6.887260 6.338542 6.263635 9.157203 4.081707 4.802106 6.308925 6.803020 0.000000 6.621742 7.492479 6.727762 4.655353 4.908151 4.019366 10.452573 7.476158 8.229889 7.714228 9.362653 9.143548 8.683901 2.180200 1.097314 3.443558 2.699844 3.431227 2.168304 3.917366 4.955435 8.303761 7.378950 9.864367 9.097696 4.835448 0.000000 4.671135 6.191647 4.469218 4.556416 3.891932 2.592261 6.915295 4.679068 5.721657 4.206999 5.943405 6.276461 4.939190 2.174372 3.432537 1.094361 2.740119 3.443435 3.929649 2.173704 5.864554 6.337879 3.704133 7.219109 5.053708 4.667978 4.340096 0.000000 4.408920 5.122650 4.828426 6.287025 2.601836 2.122557 8.815442 5.419916 6.096365 5.951986 7.601784 7.166170 7.044479 2.199878 2.677413 3.500341 1.108804 4.895168 4.086560 4.657768 6.970069 6.045416 5.782752 7.866838 7.668559 2.433234 2.413572 3.834485 0.000000 8.543309 9.642613 8.397393 2.789480 6.994232 5.848048 11.612451 9.158986 10.008771 9.070980 10.679084 10.734889 9.868966 3.452598 2.170239 3.929227 4.660599 2.193727 1.093891 3.459945 2.589348 10.268161 8.598875 11.504829 10.036589 7.113349 2.484675 5.023390 4.754986 0.000000 7.169757 8.705343 6.752073 2.556968 6.353756 5.002620 8.584479 7.090928 8.102962 6.383284 7.875573 8.453703 6.827745 3.459868 3.913968 2.181531 4.707048 2.168042 3.440013 1.094274 4.019904 8.787512 5.781553 9.363317 6.606717 7.033205 5.011236 2.532397 5.636506 4.350430 0.000000 6.621842 7.501709 7.116241 10.846771 7.338207 7.316984 1.016054 4.792017 4.556054 4.056634 2.100831 3.372068 2.660293 8.766008 10.096415 8.007044 8.432049 10.074215 10.697569 8.732204 12.246913 5.520241 4.789936 3.700536 2.468036 8.315958 10.782454 6.999353 9.293469 11.753718 8.430501 0.000000 6.621606 7.172331 7.465139 11.711337 7.269584 7.515781 1.016066 4.791265 4.055020 4.556114 2.100850 2.659003 3.372233 9.195292 10.501545 8.671810 8.647635 10.817495 11.253940 9.549409 13.050109 4.784480 5.522663 2.466110 3.701411 8.158052 11.047313 7.719191 9.358423 12.278126 9.414433 1.742846 0.000000 11.024033 12.388855 10.611232 2.048881 9.791248 8.465724 12.873875 11.268176 12.210049 10.753052 12.205254 12.650850 11.255026 6.127176 5.365041 5.713758 7.576129 3.327374 3.961979 4.431973 1.099647 12.725237 10.153951 13.475024 11.065553 10.160054 6.051438 6.605188 8.022358 3.683241 4.481756 12.729195 13.624012 0.000000 10.149834 11.408773 9.709276 2.132849 8.853892 7.590552 12.829854 10.668590 11.655339 10.315960 11.993874 12.281585 11.022214 5.197841 4.223485 5.122409 6.565244 2.773650 2.876015 4.093166 1.107227 12.063135 9.682874 13.129283 10.971353 9.070191 4.747889 6.128197 6.858178 2.387807 4.512724 12.799228 13.585143 1.804964 0.000000 10.318428 11.559559 10.133875 2.133730 8.856911 7.608200 12.410466 10.626358 11.448144 10.310089 11.682416 11.950498 10.868316 5.208123 4.227930 5.133830 6.580928 2.779460 2.877061 4.103382 1.107312 11.845003 9.836099 12.700831 10.841646 9.147458 4.749759 6.141029 6.867214 2.379861 4.523817 12.396459 13.081376 1.804880 1.810172 0.000000 0.4506087 0.1104802 0.0950880 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= 236 236 236 236 236 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 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 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= 12880 NPrTT= 65465 LenC2= 10239 LenP2D= 31553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.21D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1328.30248722482 -1328.17554021948 0.126947005344 -1328.68032518517 -0.504784965697 -1328.77137062265 -0.091045437473 -1328.89682532552 -0.125454702875 -1328.91660605388 -0.019780728356 -1328.91908202690 -0.002475973023 -1328.91948763330 -0.000405606404 -1328.91951652612 -0.000028892815 -1328.91952196157 -0.000005435450 -1328.91941971519 0.000102246379 -1328.91941968652 0.000000028669 -1328.91942003269 -0.000000346170 -1328.91942020752 -0.000000174825 -1328.91942022798 -0.000000020466 -1328.91942023106 -0.000000003076 -1328.91942023110 -0.000000000040 -1328.91942023115 -0.000000000055 -1328.91942023114 0.000000000015 -1328.91942023 19 1.325648342826e+03 -6.562912805581e+03 2.186003179870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 983040000 MDV= 506154765 LenX= 506154765 LenY= 506092820 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65434359e+00 2.49617122e+00 -2.03581439e+00 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 8 8 8 7 7 7 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 0.049439402 0.101938913 -0.042707202 -0.115976779 -0.102185745 -0.092783289 0.034963169 -0.030361896 0.166476535 0.005937755 0.023179319 0.023840688 0.063517291 0.006525781 -0.017303606 -0.046770150 -0.018015684 0.004417394 0.003710366 -0.016489323 0.001850546 -0.003940617 0.016453211 0.000459218 -0.008713082 0.004915127 -0.015404314 0.007704685 0.012697515 0.012513245 -0.009323519 0.042160283 -0.005052110 -0.006835179 -0.011374566 -0.013574646 0.009954702 -0.004071804 0.014916172 -0.020881749 -0.012221372 -0.005256018 0.005524409 -0.001550983 -0.004363801 0.007040555 0.016369551 0.015493320 0.018312225 -0.006390508 -0.017532419 0.003841498 -0.008415731 -0.011189142 -0.003221995 -0.016344438 -0.017379346 -0.010104026 0.007416497 0.012898004 0.019891665 0.006642681 -0.000760742 -0.002308918 -0.006899819 -0.001537172 0.001977372 -0.005548284 0.003869380 -0.003356994 0.002712797 -0.004244810 0.001420452 0.004794236 0.003324207 -0.004266802 -0.004703498 0.000048673 -0.001459584 -0.004530213 -0.004431887 -0.005938284 -0.002459625 -0.000068667 0.002053571 -0.001050116 -0.001590399 0.006415811 0.002238195 -0.000101751 0.002881326 0.003992519 0.003517378 0.000148791 0.003938922 0.001204970 -0.001830246 0.003122132 -0.001946832 0.001048430 0.004407227 0.004638366 0.000639837 -0.008220915 -0.003640340 -0.001495390 -0.002670385 -0.008599602 0.166476535 0.029351034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1329.00342564511 -1329.00343775443 -0.000012109323 -1329.00343733410 0.000000420331 -1329.00343779224 -0.000000458145 -1329.00343782497 -0.000000032721 -1329.00343783342 -0.000000008456 -1329.00343783566 -0.000000002236 -1329.00343783584 -0.000000000181 -1329.00343783586 -0.000000000024 -1329.00343784 9 1.323509248164e+03 -6.427992862503e+03 2.120410271404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 983040000 MDV= 506154765 LenX= 506154765 LenY= 506092820 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V V V V V V V V V V V V V V V V V -88.284970 -18.800165 -18.759793 -18.757677 -14.054919 -14.038946 -14.030514 -9.975786 -9.971261 -9.956699 -9.945827 -9.942865 -9.930365 -9.929455 -9.921742 -9.921086 -9.918024 -9.916053 -9.913050 -9.907963 -9.907418 -7.876569 -5.896545 -5.894549 -5.893673 -0.975534 -0.966987 -0.923763 -0.871985 -0.864199 -0.790127 -0.786451 -0.746392 -0.702308 -0.698410 -0.691648 -0.679921 -0.644899 -0.622299 -0.580601 -0.575065 -0.559994 -0.548250 -0.528445 -0.498125 -0.494907 -0.487968 -0.477399 -0.468084 -0.444518 -0.425035 -0.418847 -0.417676 -0.416332 -0.410533 -0.400945 -0.396209 -0.383183 -0.383106 -0.373032 -0.366372 -0.362465 -0.357571 -0.342197 -0.337131 -0.324650 -0.316659 -0.298620 -0.289445 -0.285151 -0.262158 -0.245996 -0.243424 -0.235569 -0.234420 -0.232468 -0.225010 -0.223514 -0.197374 -0.179830 -0.099613 -0.064036 -0.061761 -0.053467 -0.042018 -0.010777 0.007223 0.019118 0.025032 0.038259 0.044419 0.072722 0.085182 0.088200 0.090139 0.094182 0.099010 0.104330 0.107604 0.133746 0.139481 0.144472 0.150341 0.153369 0.157325 0.162061 0.162952 0.169941 0.182604 0.188911 0.203549 0.209033 0.218189 0.225756 0.227084 0.245612 0.256254 0.262719 0.265582 0.269365 0.286429 0.292703 0.293373 0.303300 0.306838 0.316862 0.321780 0.324951 0.331046 0.334108 0.339070 0.351550 0.356420 0.366405 0.368612 0.375508 0.381147 0.382699 0.386130 0.388017 0.390112 0.394776 0.401547 0.405173 0.408187 0.418346 0.422678 0.424657 0.427586 0.431437 0.440732 0.448347 0.456548 0.470002 0.483897 0.486502 0.493266 0.500522 0.509135 0.531380 0.547183 0.569121 0.584319 0.603610 0.610919 0.612087 0.615247 0.622670 0.635732 0.640907 0.650190 0.655637 0.665486 0.687340 0.694550 0.707785 0.723516 0.733133 0.755378 0.774044 0.777729 0.780525 0.793521 0.802765 0.821891 0.838788 0.850417 0.861025 0.886752 0.898177 0.910563 0.919342 0.936759 0.947116 0.959556 0.981199 0.989583 1.006826 1.014126 1.027607 1.035427 1.039572 1.042701 1.045097 1.057837 1.088013 1.112863 1.141602 1.175218 1.182600 1.206751 1.210015 1.235729 1.287602 1.342055 1.357888 1.381235 1.436470 1.455158 1.466699 1.490453 1.573894 1.773197 5.079922 5.090391 5.144242 7.399597 22.258926 22.268792 22.505063 22.508798 22.518715 22.557648 22.566177 22.584655 22.611915 22.655320 22.689272 22.719115 22.758166 22.776688 31.389112 31.471092 31.515105 41.442094 41.450710 41.549187 191.640947 121.098008 29.116450 29.118814 29.118995 22.047886 22.046697 22.046822 15.958114 15.957266 15.958295 15.953190 15.954575 15.954925 15.954943 15.955125 15.955148 15.954748 15.954872 15.954680 15.954543 15.954610 18.406457 17.468510 17.474836 17.476460 2.543285 2.494750 2.170795 2.854438 1.852268 1.633428 1.569231 1.931704 1.915305 1.618270 1.688179 1.715485 1.722891 2.329264 1.424361 1.720823 1.445899 1.878689 1.600701 1.244062 1.389507 1.289070 1.541573 1.724949 1.893548 1.795700 1.165611 1.453691 1.591829 1.319679 1.277489 1.273539 1.472436 2.090293 1.349775 1.610186 1.198240 1.336639 1.530611 1.327417 1.381695 1.541855 1.289614 1.512041 2.012801 2.074260 1.228940 2.152330 1.871278 2.040957 1.550167 1.974170 1.966413 1.541047 1.836474 2.782877 1.917177 2.507131 1.406169 1.386032 2.450045 1.800885 2.551261 2.934094 1.902380 1.427081 1.403893 1.219787 1.194958 1.806553 1.317330 1.351475 1.409542 1.721168 1.487554 1.325936 1.297502 1.553318 1.601238 1.444170 1.600318 1.186463 1.625295 1.582690 1.798551 1.282963 0.908654 1.239710 1.109219 1.513222 1.464333 1.590862 1.263071 1.348675 1.335936 1.747403 1.410671 1.553977 1.430800 1.419289 1.455915 1.589555 1.525075 1.488712 1.962276 1.645864 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57.381499 80.092305 80.070988 80.048813 105.854724 105.853588 105.841750 495.395546 1.323509248164D+03 PT9193.400S Mon Jan 8 13:45:53 2018 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 S O O O N N N 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 1.175510 -0.562412 -0.528446 -0.229968 -0.649080 0.037127 -0.699122 -0.148437 -0.234060 -0.189067 0.538041 -0.399777 -0.414270 0.478932 -0.432283 -0.346895 -0.333065 0.354132 -0.376231 -0.354691 -0.565236 0.273415 0.279501 0.233271 0.234006 0.322601 0.232140 0.271802 0.205822 0.252773 0.254919 0.308255 0.306960 0.252836 0.226358 0.224639 0.00000 -14.03895 -14.03051 -9.97579 -9.97126 -9.95670 -9.94583 -9.94286 -9.93037 -9.92945 -9.92174 -9.92109 -9.91802 -9.91605 -9.91305 -9.90796 -9.90742 -7.87657 -5.89655 -5.89455 -5.89367 -0.97553 -0.96699 -0.92376 -0.87199 -0.86420 -0.79013 -0.78645 -0.74639 -0.70231 -0.69841 -0.69165 -0.67992 -0.64490 -0.62230 -0.58060 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5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74108 1.22731 0.97852 1.00432 1.15101 0.58697 1.79702 1.79757 1.79565 0.20944 0.20883 0.20890 0.69560 0.70969 0.68647 0.44300 0.45297 0.35100 1.13287 0.85889 0.98013 1.01496 1.04336 1.07044 1.14548 0.40953 0.41965 0.46828 1.13288 0.85888 0.98226 1.01423 1.15020 1.24556 0.85880 0.46690 0.50359 0.30614 1.13234 0.85936 0.94626 0.90049 0.95932 1.21042 1.25821 0.14152 0.41041 0.44219 1.15978 0.83051 0.86452 0.88727 0.92955 1.00159 0.97217 0.19189 0.24565 0.39616 1.15979 0.83027 0.89060 0.75122 0.88496 1.03725 0.96860 -0.05159 0.24845 0.27181 1.15903 0.83141 0.81172 0.75833 1.11469 0.96997 1.07167 0.41061 0.21191 0.34752 1.17437 0.81398 0.74490 0.57891 0.88585 0.79058 0.92317 0.15705 -0.05614 0.06511 1.17440 0.81406 0.75709 0.53465 0.81465 0.93242 0.86222 0.11911 0.06961 0.13105 1.17440 0.81405 0.75732 0.53782 0.83551 0.89757 0.87511 0.20264 -0.05547 0.17059 1.17447 0.81412 0.77367 0.30620 0.82828 0.83786 0.88149 0.02355 -0.06800 -0.08594 1.17432 0.81417 0.74605 0.53610 0.86312 0.89445 0.87581 0.22599 0.08659 0.16908 1.17431 0.81417 0.74566 0.53672 0.84676 0.91556 0.87185 0.16815 0.16736 0.14755 1.17434 0.81402 0.75721 0.40377 0.90453 0.87240 0.83660 -0.15914 -0.09881 0.03534 1.17439 0.81401 0.75048 0.57392 0.91281 0.87367 0.81956 0.05557 0.20262 0.21853 1.17439 0.81403 0.75427 0.55749 0.95041 0.85362 0.80301 0.14145 0.11667 0.17459 1.17437 0.81412 0.76457 0.51660 0.86866 0.88341 0.84401 0.02531 0.23203 0.24069 1.17449 0.81404 0.77894 0.31176 0.82625 0.85310 0.84268 -0.08871 0.04885 0.11122 1.17431 0.81415 0.74604 0.52275 0.93695 0.86501 0.83811 0.12503 0.12099 0.20497 1.17435 0.81409 0.74994 0.54743 0.90067 0.88977 0.83642 0.01088 0.19803 0.22145 1.17435 0.81432 0.74851 0.68811 0.73409 0.95523 0.94591 0.09014 0.20207 0.18498 0.50798 0.21545 0.50692 0.21205 0.51353 0.25661 0.51350 0.25644 0.48643 0.22508 0.51531 0.26158 0.51171 0.21961 0.51298 0.27556 0.51549 0.24326 0.51133 0.23810 0.49399 0.19142 0.49401 0.19163 0.51284 0.24014 0.51141 0.26466 0.51155 0.26598 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 S O O O N N N 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 0.954661 -0.543581 -0.519439 -0.260502 -0.479095 0.008632 -0.686857 -0.077781 -0.209251 -0.209546 0.514312 -0.385682 -0.388089 0.459730 -0.395553 -0.339940 -0.363773 0.327381 -0.348301 -0.343024 -0.537715 0.276562 0.281034 0.229857 0.230055 0.288492 0.223105 0.268676 0.211461 0.241247 0.250569 0.314587 0.314360 0.247017 0.223925 0.222467 0.00000 9.54485287e-01 2.38156035e+00 -1.23334425e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4261 6.0533 -3.1348 7.2357 -90.5504 -116.6580 -132.4473 -39.3431 1.8886 11.3853 22.6682 -3.4394 -19.2288 -39.3431 1.8886 11.3853 240.4389 127.9896 10.8811 -41.1376 149.6306 -74.8814 5.9827 19.5119 -9.2480 11.3824 -8777.9850 -2042.6358 -669.0170 -495.7804 195.4317 -428.4795 -4.6749 121.9717 -61.4228 -2014.1609 -1973.0970 -485.5955 -106.3473 34.7855 -3.0202 0 -1329.0034378 8.795E-9 7.279E-6 16.8532299,-2.5571129,-14.296117,-29.2506013,1.4041132,8.4646871 C01 [X(C14H15N3O3S1)] 0.9544853 2.3815604 -1.2333442 @ -0.000007329 0.000006379 -0.000050938 0.000005385 -0.000006362 0.000005137 0.000008687 -0.000000680 0.000039606 0.000001867 0.000004832 0.000004655 -0.000015039 0.000006743 0.000007000 0.000012358 -0.000009033 -0.000004978 -0.000002866 0.000002840 -0.000001321 0.000006063 -0.000001142 0.000003722 0.000004613 0.000000386 0.000000472 -0.000002081 -0.000005618 0.000001586 0.000003916 -0.000003998 0.000003173 -0.000001530 -0.000000554 -0.000002045 -0.000004784 0.000002728 -0.000004925 0.000008895 -0.000000100 -0.000001042 -0.000004515 -0.000000661 0.000001302 -0.000002268 0.000001431 -0.000000226 -0.000008496 0.000003461 0.000005021 -0.000006728 -0.000004844 -0.000004023 0.000003432 0.000004612 0.000003708 0.000001459 -0.000000259 0.000000200 0.000003399 -0.000003346 -0.000003084 -0.000000925 0.000002191 -0.000001367 -0.000000565 -0.000000210 -0.000001506 0.000000762 -0.000000971 -0.000000073 0.000000172 -0.000001206 -0.000000687 -0.000001748 -0.000000148 -0.000000691 0.000000981 0.000000969 0.000000742 0.000000510 -0.000000026 -0.000000067 0.000000846 0.000001240 -0.000000993 -0.000001463 -0.000000453 0.000000462 -0.000000843 0.000000035 -0.000000629 -0.000000244 -0.000001196 -0.000000638 0.000000504 -0.000001135 -0.000000925 -0.000001270 0.000000354 0.000000241 -0.000000739 0.000002230 0.000001422 -0.000000417 0.000001508 0.000001710 290.2330999999998 AuxInfo=1/0/N:21,15,16,12,13,19,20,9,10,17,14,11,18,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:36SO1O1ONN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;s1;s8;s8;s7;s9s11;s10s11;;s14;s14;s6s14;s4;s15s18;s16s18;s4;s9;s10;s12;s13;s5;s15;s16;s17;s19;s20;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000226994 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H15N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2330999999998 0 1 AuxInfo=1/0/N:21,15,16,12,13,19,20,9,10,17,14,11,18,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:36SO1O1ONN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;s1;s8;s8;s7;s9s11;s10s11;;s14;s14;s6s14;s4;s15s18;s16s18;s4;s9;s10;s12;s13;s5;s15;s16;s17;s19;s20;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21851.inp" -scrdir="/scratch/" chk=000226994-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 000226994 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 32 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 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| 0.000136 0.000037 0.080301 0.022567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.542868e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1655.0699198425 248 576 248 80 80 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 0 290.2330999999998 AuxInfo=1/0/N:21,15,16,12,13,19,20,9,10,17,14,11,18,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:36SO1O1ONN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;s1;s8;s8;s7;s9s11;s10s11;;s14;s14;s6s14;s4;s15s18;s16s18;s4;s9;s10;s12;s13;s5;s15;s16;s17;s19;s20;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629544 0.000000 1.628336 2.850024 0.000000 9.013608 10.410710 8.634982 0.000000 1.960723 2.770941 2.969795 7.837567 0.000000 2.784080 3.986080 3.217308 6.491380 1.368853 0.000000 6.041656 6.777394 6.731309 10.946167 6.748154 6.882921 0.000000 1.852592 2.861632 2.827999 9.220956 2.964196 3.468397 4.189243 0.000000 2.812402 3.161109 4.094827 10.178888 3.625714 4.354856 3.727459 1.407215 0.000000 2.809853 4.101961 3.087181 8.714181 3.814353 3.842630 3.728095 1.406757 2.471916 0.000000 4.652594 5.434259 5.389558 10.216252 5.427603 5.635537 1.389092 2.800152 2.460817 2.460667 0.000000 4.118823 4.541017 5.218543 10.641305 4.842042 5.365524 2.445714 2.415212 1.404248 2.840428 1.429835 0.000000 4.117401 5.238359 4.473999 9.254084 4.984905 4.960260 2.446196 2.415169 2.840408 1.404661 1.429148 2.465893 0.000000 5.148944 6.353450 5.153779 4.240153 3.689914 2.432712 8.514320 5.714948 6.610054 5.721912 7.442091 7.417620 6.640832 0.000000 6.410454 7.484042 6.397947 3.755792 4.824290 3.706383 9.850615 7.088583 7.927608 7.140923 8.810091 8.747001 8.043093 1.420077 0.000000 5.366978 6.792414 5.175785 3.680005 4.283002 2.915723 7.906661 5.586157 6.577437 5.246340 6.944892 7.192115 6.002559 1.428514 2.446820 0.000000 3.988169 5.018451 4.268983 5.702760 2.334631 1.322461 8.032199 4.784812 5.599798 5.110466 6.842320 6.579461 6.169795 1.462698 2.491020 2.529310 0.000000 7.723891 9.074318 7.433452 1.400566 6.471030 5.139195 10.069820 8.027506 8.975229 7.649654 9.232478 9.534834 8.302721 2.843088 2.439591 2.445034 4.305449 0.000000 7.594049 8.772443 7.436745 2.495854 6.114693 4.899083 10.565642 8.135349 9.017246 7.998228 9.625817 9.722238 8.788174 2.468947 1.410811 2.835412 3.795908 1.417351 0.000000 6.718456 8.174275 6.397373 2.383532 5.681323 4.314096 8.760932 6.845676 7.837359 6.342194 7.933334 8.331190 6.947253 2.458580 2.820053 1.399669 3.807178 1.422463 2.460932 0.000000 10.145615 11.458800 9.793260 1.465710 8.835938 7.535290 12.315508 10.477659 11.405413 10.062409 11.570178 11.920320 10.646137 5.149968 4.299832 4.895722 6.579343 2.452557 2.890185 3.728338 0.000000 2.927741 2.721536 4.424752 10.712073 3.582345 4.581451 4.624431 2.175805 1.094576 3.455491 3.460850 2.182691 3.934625 6.908942 8.144112 7.089453 5.741424 9.446690 9.331528 8.408980 11.863396 0.000000 2.918464 4.402236 2.613644 8.129490 3.906838 3.684727 4.627819 2.172267 3.453426 1.094401 3.462255 3.934370 2.185854 5.333676 6.741530 4.751360 4.869588 7.104904 7.520821 5.781843 9.488715 4.342941 0.000000 4.980191 5.140752 6.196340 11.489592 5.589107 6.209720 2.686954 3.412471 2.167927 3.936398 2.191002 1.095983 3.459640 8.245921 9.526222 8.088749 7.368235 10.382374 10.521632 9.221414 12.737743 2.515580 5.030315 0.000000 4.978066 6.205350 5.061277 9.116161 5.806524 5.580163 2.687880 3.412397 3.936412 2.168332 2.190318 3.459727 1.096013 6.973953 8.354280 6.132969 6.710075 8.297324 8.947466 6.896914 10.549600 5.030614 2.520524 4.366856 0.000000 2.442820 2.730364 3.362600 8.279419 1.048927 2.087292 7.684953 3.795187 4.347317 4.750447 6.352924 5.643677 5.959391 4.051028 4.971111 4.892507 2.598503 6.887259 6.338542 6.263635 9.157202 4.081707 4.802107 6.308926 6.803020 0.000000 6.621742 7.492479 6.727762 4.655353 4.908150 4.019366 10.452573 7.476159 8.229888 7.714229 9.362653 9.143548 8.683901 2.180200 1.097315 3.443559 2.699843 3.431227 2.168305 3.917366 4.955435 8.303761 7.378950 9.864368 9.097696 4.835448 0.000000 4.671135 6.191647 4.469219 4.556416 3.891931 2.592262 6.915294 4.679069 5.721657 4.207000 5.943405 6.276461 4.939190 2.174373 3.432537 1.094361 2.740119 3.443434 3.929649 2.173704 5.864554 6.337879 3.704134 7.219109 5.053708 4.667979 4.340097 0.000000 4.408919 5.122650 4.828426 6.287024 2.601836 2.122557 8.815442 5.419916 6.096365 5.951986 7.601783 7.166170 7.044479 2.199877 2.677413 3.500341 1.108803 4.895168 4.086560 4.657767 6.970069 6.045417 5.782752 7.866838 7.668558 2.433234 2.413572 3.834484 0.000000 8.543308 9.642613 8.397393 2.789480 6.994231 5.848049 11.612451 9.158987 10.008770 9.070980 10.679083 10.734889 9.868966 3.452598 2.170239 3.929227 4.660599 2.193727 1.093890 3.459945 2.589348 10.268161 8.598876 11.504829 10.036589 7.113349 2.484676 5.023390 4.754986 0.000000 7.169756 8.705343 6.752073 2.556968 6.353755 5.002621 8.584479 7.090928 8.102962 6.383285 7.875573 8.453702 6.827745 3.459868 3.913968 2.181530 4.707048 2.168042 3.440013 1.094275 4.019903 8.787513 5.781553 9.363317 6.606717 7.033205 5.011236 2.532396 5.636505 4.350430 0.000000 6.621842 7.501709 7.116241 10.846771 7.338208 7.316985 1.016054 4.792018 4.556055 4.056635 2.100832 3.372068 2.660294 8.766009 10.096415 8.007044 8.432050 10.074215 10.697570 8.732204 12.246913 5.520242 4.789935 3.700536 2.468036 8.315959 10.782455 6.999354 9.293469 11.753719 8.430501 0.000000 6.621606 7.172330 7.465138 11.711336 7.269584 7.515781 1.016066 4.791264 4.055020 4.556113 2.100850 2.659002 3.372233 9.195292 10.501545 8.671809 8.647635 10.817495 11.253940 9.549409 13.050108 4.784480 5.522662 2.466110 3.701411 8.158052 11.047313 7.719191 9.358422 12.278126 9.414433 1.742846 0.000000 11.024033 12.388854 10.611233 2.048882 9.791248 8.465725 12.873876 11.268177 12.210049 10.753053 12.205254 12.650850 11.255026 6.127176 5.365041 5.713759 7.576129 3.327375 3.961979 4.431973 1.099647 12.725237 10.153951 13.475025 11.065554 10.160055 6.051438 6.605188 8.022357 3.683241 4.481757 12.729196 13.624012 0.000000 10.149834 11.408773 9.709276 2.132850 8.853892 7.590553 12.829854 10.668591 11.655339 10.315960 11.993875 12.281585 11.022215 5.197841 4.223486 5.122410 6.565244 2.773651 2.876015 4.093167 1.107229 12.063136 9.682875 13.129284 10.971354 9.070191 4.747890 6.128198 6.858178 2.387807 4.512725 12.799229 13.585144 1.804964 0.000000 10.318428 11.559559 10.133875 2.133731 8.856911 7.608201 12.410467 10.626359 11.448144 10.310090 11.682416 11.950498 10.868316 5.208123 4.227930 5.133831 6.580928 2.779461 2.877061 4.103383 1.107312 11.845003 9.836099 12.700832 10.841646 9.147458 4.749760 6.141030 6.867214 2.379861 4.523818 12.396460 13.081376 1.804880 1.810173 0.000000 C14H15N3O3S 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 0 290.2330999999998 AuxInfo=1/0/N:21,15,16,12,13,19,20,9,10,17,14,11,18,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:36SO1O1ONN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;s1;s8;s8;s7;s9s11;s10s11;;s14;s14;s6s14;s4;s15s18;s16s18;s4;s9;s10;s12;s13;s5;s15;s16;s17;s19;s20;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4506087 0.1104802 0.0950880 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= 12880 NPrTT= 65465 LenC2= 10239 LenP2D= 31553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.21D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1328.35276925118 -1327.86739253106 0.485376720126 -1328.35760292665 -0.490210395590 -1328.53660873363 -0.179005806978 -1328.88237177057 -0.345763036946 -1328.91539163280 -0.033019862229 -1328.99372499073 -0.078333357926 -1329.00038547796 -0.006660487229 -1329.00289119142 -0.002505713461 -1329.00341855568 -0.000527364267 -1329.00345848890 -0.000039933220 -1329.00346667205 -0.000008183146 -1329.00347088733 -0.000004215284 -1329.00346865315 0.000002234181 -1329.00347124651 -0.000002593362 -1329.00347140054 -0.000000154028 -1329.00347154758 -0.000000147036 -1329.00347158036 -0.000000032787 -1329.00347158119 -0.000000000829 -1329.00347158128 -0.000000000083 -1329.00347158128 -0.000000000004 -1329.00347158 21 1.323509009471e+03 -6.427992469353e+03 2.120410068458e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409002. 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= 30876 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= 1.34D-14 1.00D-09 XBig12= 1.41D+03 2.80D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 3.86D+02 2.76D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.79D+00 1.66D-01. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.20D-03 2.75D-03. 86 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.73D-07 4.00D-05. 17 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.90D-11 6.83D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 4.30D-15 7.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.46D-14 Solved reduced A of dimension 538 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.414 8.581 237.642 12.620 20.179 144.565 732.770 76.054 507.466 44.307 67.713 338.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2585.200S Mon Jan 8 13:56:52 2018 -88.28497 -18.80017 -18.75979 -18.75768 -14.05493 -14.03895 -14.03051 -9.97578 -9.97127 -9.95670 -9.94583 -9.94286 -9.93036 -9.92946 -9.92175 -9.92109 -9.91803 -9.91606 -9.91306 -9.90797 -9.90742 -7.87657 -5.89655 -5.89455 -5.89367 -0.97554 -0.96699 -0.92376 -0.87199 -0.86420 -0.79013 -0.78645 -0.74639 -0.70231 -0.69840 -0.69165 -0.67992 -0.64490 -0.62230 -0.58060 -0.57507 -0.56000 -0.54825 -0.52845 -0.49813 -0.49490 -0.48797 -0.47740 -0.46808 -0.44452 -0.42504 -0.41885 -0.41768 -0.41633 -0.41053 -0.40095 -0.39620 -0.38319 -0.38311 -0.37304 -0.36637 -0.36247 -0.35757 -0.34220 -0.33714 -0.32465 -0.31666 -0.29862 -0.28945 -0.28516 -0.26216 -0.24599 -0.24343 -0.23557 -0.23442 -0.23247 -0.22501 -0.22352 -0.19737 -0.17983 -0.09962 -0.06404 -0.06176 -0.05347 -0.04202 -0.01078 0.00722 0.01911 0.02501 0.03825 0.04442 0.07272 0.08518 0.08820 0.09014 0.09417 0.09901 0.10432 0.10761 0.13375 0.13948 0.14447 0.15034 0.15336 0.15732 0.16206 0.16295 0.16994 0.18261 0.18890 0.20354 0.20903 0.21817 0.22573 0.22709 0.24562 0.25625 0.26273 0.26556 0.26933 0.28642 0.29270 0.29337 0.30330 0.30681 0.31684 0.32178 0.32496 0.33102 0.33408 0.33906 0.35155 0.35642 0.36641 0.36859 0.37550 0.38114 0.38271 0.38612 0.38801 0.39008 0.39474 0.40155 0.40516 0.40817 0.41833 0.42265 0.42463 0.42761 0.43141 0.44072 0.44834 0.45654 0.47002 0.48387 0.48649 0.49327 0.50052 0.50914 0.53138 0.54717 0.56911 0.58431 0.60361 0.61091 0.61208 0.61524 0.62267 0.63576 0.64091 0.65019 0.65562 0.66548 0.68733 0.69454 0.70778 0.72350 0.73312 0.75537 0.77403 0.77773 0.78053 0.79351 0.80276 0.82188 0.83878 0.85040 0.86102 0.88675 0.89817 0.91054 0.91933 0.93675 0.94711 0.95956 0.98120 0.98955 1.00683 1.01412 1.02759 1.03543 1.03957 1.04270 1.04507 1.05778 1.08800 1.11286 1.14158 1.17522 1.18260 1.20677 1.21002 1.23573 1.28760 1.34205 1.35789 1.38124 1.43644 1.45516 1.46668 1.49046 1.57388 1.77320 5.07989 5.09040 5.14426 7.39960 22.25892 22.26879 22.50506 22.50880 22.51872 22.55764 22.56617 22.58465 22.61192 22.65532 22.68927 22.71911 22.75816 22.77668 31.38911 31.47110 31.51510 41.44209 41.45071 41.54918 191.64095 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 S O O O N N N 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 0.954429 -0.543558 -0.519381 -0.260506 -0.479079 0.008603 -0.686867 -0.077646 -0.209252 -0.209542 0.514360 -0.385666 -0.388178 0.459704 -0.395528 -0.339939 -0.363732 0.327384 -0.348241 -0.343037 -0.537687 0.276561 0.281047 0.229859 0.230064 0.288490 0.223096 0.268697 0.211444 0.241219 0.250558 0.314581 0.314357 0.247011 0.223910 0.222465 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 18 19 20 21 S O O O N N N C C C C C C C C C C C C C C 0.954429 -0.543558 -0.519381 -0.260506 -0.190588 0.008603 -0.057930 -0.077646 0.067308 0.071504 0.514360 -0.155807 -0.158114 0.459704 -0.172431 -0.071241 -0.152288 0.327384 -0.107022 -0.092479 0.155699 0.00000 8.84221842e-01 2.28699905e+00 -1.44583568e+00 3.98414151e+02 8.58072443e+00 2.37642275e+02 1.26196962e+01 2.01790596e+01 1.44565430e+02 -4.6953 -2.1605 0.0016 0.0017 0.0017 4.4385 10.0936 23.5213 26.6677 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 9.8682 23.4797 26.6391 41.5993 54.6342 82.8183 107.7318 119.1853 133.3358 155.7061 175.2706 196.3411 211.3756 228.5717 231.9308 250.3304 285.8579 295.3879 335.0810 363.0446 390.6057 394.5444 404.8195 409.1714 413.0175 422.1141 423.7672 437.8067 466.5581 509.3874 521.8475 529.7570 586.5664 604.0643 622.7518 631.1128 719.9123 734.9984 736.4047 770.9117 801.5160 808.0720 815.1593 815.7134 834.6782 846.5244 862.5580 911.9133 944.9225 945.9991 954.4462 967.4172 982.4266 985.1212 985.2269 998.1870 1021.9118 1025.2911 1054.5584 1111.5701 1113.9218 1130.5603 1155.0103 1174.2682 1183.4104 1227.4627 1248.7091 1274.3033 1299.7486 1303.7273 1322.0061 1365.0031 1393.7458 1401.1102 1430.1357 1435.8700 1436.2774 1466.3167 1472.0996 1490.1178 1499.9429 1549.8254 1580.8158 1586.3568 1614.9018 1620.1367 1648.0054 2961.6422 2982.0970 3050.6712 3121.7356 3128.0077 3134.5472 3136.7025 3152.8854 3163.5104 3164.7232 3167.8768 3173.6599 3187.2314 3562.8817 3701.9842 6.2427 3.6007 4.1662 5.4153 5.7850 5.5289 5.4493 4.4972 6.7745 9.2299 4.1133 2.6628 5.1669 3.2752 2.4701 2.6348 6.2207 5.0523 5.1585 5.8137 4.3061 9.9537 3.1309 1.0361 2.9207 2.9423 1.7438 3.0886 4.8676 3.4665 2.7425 2.6299 5.0725 6.0146 6.9107 7.0338 2.9013 3.6070 2.8009 2.6718 6.5274 1.3396 5.4687 1.3433 1.8471 1.4994 3.6776 1.4870 1.6382 7.1797 1.3630 1.3718 4.8509 4.1605 1.6186 2.6703 1.4466 4.2669 2.5612 1.2602 1.3304 1.1913 1.3266 1.2273 1.1181 2.3578 2.3580 1.2733 1.2920 1.2919 2.6219 3.2174 2.2336 5.5759 3.6787 1.2284 3.7589 1.0503 1.0757 2.9641 2.6386 6.5767 6.1894 7.4268 4.8063 6.2234 1.2277 1.0329 1.0870 1.1040 1.0892 1.0995 1.0893 1.0892 1.0878 1.0938 1.0954 1.0964 1.0974 1.0736 1.0452 1.1040 0.0004 0.0012 0.0017 0.0055 0.0102 0.0223 0.0373 0.0376 0.0710 0.1318 0.0744 0.0605 0.1360 0.1008 0.0783 0.0973 0.2995 0.2597 0.3412 0.4515 0.3871 0.9129 0.3023 0.1022 0.2935 0.3089 0.1845 0.3488 0.6243 0.5300 0.4400 0.4349 1.0283 1.2931 1.5791 1.6507 0.8859 1.1481 0.8949 0.9355 2.4707 0.5154 2.1410 0.5266 0.7582 0.6331 1.6121 0.7286 0.8618 3.7856 0.7315 0.7564 2.7585 2.3789 0.9257 1.5676 0.8901 2.6428 1.6782 0.9174 0.9726 0.8971 1.0427 0.9971 0.9226 2.0931 2.1663 1.2182 1.2859 1.2937 2.6998 3.5320 2.5564 6.4493 4.4331 1.4922 4.5686 1.3305 1.3735 3.8778 3.4976 9.3072 9.1130 11.0117 7.3850 9.6246 1.9646 5.3378 5.6953 6.0538 6.2536 6.3382 6.3060 6.3143 6.3709 6.4497 6.4640 6.4827 6.5125 6.4258 7.8172 8.9143 2.0326 3.4952 0.0909 0.3127 0.9354 2.4311 2.2692 3.7667 0.7960 9.7363 5.3214 12.0424 13.8666 16.9056 8.5804 2.8539 14.3094 38.2468 1.7817 45.1887 4.5860 54.6534 2.8715 1.1878 0.5134 11.3902 108.3424 318.2755 10.2630 69.0732 20.2392 31.2576 21.1206 17.9943 0.2367 11.0589 2.7055 1.8959 163.1436 206.3748 37.4109 22.2778 82.5156 11.6155 74.1257 47.3337 66.4843 25.6196 7.1946 62.2279 0.4622 0.4618 7.0475 52.2383 9.0371 6.1126 1.8572 4.2195 69.6281 0.1971 10.3048 12.9849 5.0317 150.9135 39.6119 142.9605 132.5515 33.1517 4.5528 14.4806 75.3114 18.5899 8.2969 3.5664 43.3441 3.2933 2.3893 13.9574 57.9854 72.6278 122.7747 26.3239 8.8297 8.0910 186.0764 161.1204 275.4614 99.6599 50.5854 46.6421 18.0110 21.4113 13.4587 15.2608 2.5712 23.0008 1.6072 10.9883 5.9325 19.3272 118.0745 25.0456 16 8 8 8 7 7 7 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 -0.04 -0.07 0.00 -0.09 -0.01 -0.02 -0.07 -0.12 0.01 -0.13 0.12 -0.06 -0.02 -0.11 0.03 -0.04 -0.08 0.01 0.29 0.08 0.01 0.06 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