Gaussian 09 GINC-KIMIK2035 CBGUSER 000170716 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 353.67129999999975 0 1 AuxInfo=1/0/N:20,19,18,17,24,25,22,23,16,26,21,10,9,14,15,8,7,12,13,11,1,6,3,5,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:38ClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s6s7;s5s8s10;s3s8;s2s12;s14s15;s9;s10;s17;s18s19;s2;s21;s21;s22;s23;s1s24s25;s16;s17;s18;s19;s20;s6;s6;s3;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6324.inp" -scrdir="/scratch/" chk=000170716.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000170716 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 R40 R41 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 14 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 15 21 14 34 11 13 12 32 33 8 11 12 13 14 10 11 17 13 18 15 16 16 27 19 28 20 29 20 30 31 22 23 24 35 25 36 26 37 26 38 1.7208 1.3639 1.3835 1.3634 0.9724 1.2245 1.2247 1.4158 1.0117 1.0097 1.3965 1.4771 1.4 1.4771 1.4 1.3966 1.4771 1.4001 1.4771 1.4001 1.3953 1.3951 1.3934 1.0877 1.3951 1.0868 1.3951 1.0867 1.3936 1.0862 1.0862 1.3837 1.3839 1.3949 1.0858 1.3948 1.0858 1.3949 1.087 1.3948 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 15 14 12 12 32 8 8 11 7 7 13 10 10 11 9 9 13 4 4 7 6 6 7 5 5 8 3 3 8 2 2 12 14 14 15 9 9 19 10 10 20 17 17 20 18 18 19 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24 2 3 6 6 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 21 34 32 33 33 11 12 12 13 14 14 11 17 17 13 18 18 7 9 9 7 15 15 8 10 10 8 16 16 12 16 16 15 27 27 19 28 28 20 29 29 20 30 30 19 31 31 22 23 23 24 35 35 25 36 36 26 37 37 26 38 38 24 25 25 117.5931 109.6576 119.4879 121.0699 119.4393 120.4838 119.9134 119.6028 120.4738 119.9187 119.6075 120.4769 119.9128 119.6103 120.4743 119.9194 119.6063 122.4549 118.5022 119.0429 122.5525 117.4678 119.9797 121.739 119.2126 119.0483 122.8356 117.1776 119.9868 121.1413 118.754 120.1048 120.0966 119.9134 119.9858 119.9846 121.4806 118.5348 119.9772 121.4315 118.5913 120.0993 119.9489 119.9518 120.1068 119.9422 119.9511 119.2061 119.1799 121.6139 119.191 122.2739 118.5243 119.1934 120.8827 119.9239 120.0026 119.2016 120.7954 119.9998 119.1915 120.8087 119.9956 120.0051 119.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 21 21 15 15 34 34 32 32 33 33 11 11 12 12 8 8 12 12 8 8 11 11 7 7 14 14 7 7 13 13 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 13 13 6 6 7 7 3 3 8 8 2 2 12 12 9 9 28 28 10 10 29 29 17 17 30 30 2 2 23 23 2 2 22 22 21 21 35 35 21 21 36 36 22 22 37 37 23 23 38 38 2 2 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 15 15 21 21 14 14 12 12 12 12 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 17 17 17 17 13 13 13 13 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 12 16 22 23 8 16 7 15 7 15 13 14 13 14 4 9 4 9 6 15 6 15 5 10 5 10 3 16 3 16 13 18 13 18 4 7 4 7 19 28 19 28 5 8 5 8 20 29 20 29 2 16 2 16 15 27 15 27 14 27 14 27 20 30 20 30 19 31 19 31 18 31 18 31 24 35 24 35 25 36 25 36 26 37 26 37 26 38 26 38 1 25 1 25 1 24 1 24 120.0011 -59.9898 -45.0 135.1051 -179.8587 0.0882 179.6769 -0.3605 0.2956 -179.7418 -0.0205 179.9994 179.9995 0.0195 179.9228 0.0245 -0.0972 -179.9954 179.9451 -0.0166 -0.0351 -179.9968 179.936 0.0171 -0.0839 179.9971 179.9342 -0.0113 -0.0459 -179.9915 0.0228 -179.9745 179.9961 -0.0012 -179.928 -0.0257 0.0986 -179.9991 -0.0104 -179.99 179.9631 -0.0165 -179.9393 -0.0182 0.058 179.9791 0.0051 -179.9965 -179.9923 0.0062 0.0511 -179.9581 -179.9853 0.0055 -179.9484 0.7874 0.0002 -179.264 179.9937 -0.7426 0.0027 179.2663 0.0182 -179.9901 179.9984 -0.0098 0.0027 179.9924 -179.9958 -0.0061 -0.0144 179.9959 179.9939 0.0042 -179.8958 -1.1114 -0.0035 178.7809 179.9016 -0.1112 0.0093 179.9965 -0.0013 179.7472 -178.8314 0.917 -0.0104 179.9925 -179.9977 0.0052 -179.9901 0.0 0.2656 -179.7443 179.996 0.0059 -0.007 -179.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 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 38 38 38 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= 17020 NPrTT= 88152 LenC2= 13762 LenP2D= 43511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.14D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00842 0.01328 0.01481 0.01598 0.01636 0.01741 0.01782 0.01835 0.01870 0.01908 0.02038 0.02055 0.02116 0.02120 0.02121 0.02128 0.02156 0.02156 0.02157 0.02157 0.02158 0.02160 0.02161 0.02165 0.02182 0.02196 0.02228 0.02254 0.02312 0.02394 0.02466 0.04055 0.04473 0.06328 0.14525 0.14847 0.15865 0.15990 0.16000 0.16000 0.16001 0.16003 0.16006 0.16011 0.16018 0.16100 0.20583 0.21529 0.22000 0.22551 0.22938 0.23109 0.23605 0.24201 0.24460 0.24509 0.24542 0.24997 0.25000 0.25003 0.25037 0.25050 0.25190 0.25312 0.26002 0.30966 0.31607 0.33604 0.34476 0.35080 0.35151 0.35173 0.35184 0.35192 0.35236 0.35257 0.35297 0.35318 0.36091 0.38333 0.40650 0.41902 0.41982 0.42500 0.42592 0.43166 0.43284 0.45145 0.45458 0.45643 0.45703 0.45936 0.46057 0.46168 0.46378 0.46456 0.46803 0.47144 0.47846 0.49629 0.50554 0.51792 0.52837 0.54777 0.74101 0.87126 0.91983 RFO step: Lambda=-5.71171016D-08. 1 2 0.00120226 0.00000056 0.00000025 0.00000005 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 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.44048 2.66841 2.68765 2.63848 1.87546 2.44600 2.40763 2.59078 1.92389 1.95279 2.74127 2.78518 2.71817 2.81702 2.68687 2.68527 2.80437 2.68171 2.83453 2.67872 2.71690 2.69331 2.62780 2.07219 2.65892 2.06760 2.66048 2.06818 2.68325 2.06993 2.07013 2.67142 2.66460 2.66751 2.06765 2.66946 2.06643 2.66437 2.06643 2.66237 2.06627 2.11343 1.92316 2.08029 2.02589 2.17695 2.11087 2.10921 2.06311 2.10352 2.06709 2.11258 2.10637 2.09321 2.08361 2.12339 2.08661 2.07319 2.12916 2.08116 2.07286 2.15502 2.07064 2.05752 2.15070 2.08317 2.04931 2.09942 2.07516 2.10861 1.98611 2.17110 2.12451 2.09928 2.09400 2.08986 2.09710 2.06115 2.12494 2.09995 2.05731 2.12593 2.09383 2.09551 2.09384 2.09568 2.09445 2.09305 2.12524 2.03583 2.11851 2.08073 2.10495 2.09739 2.08457 2.08683 2.11177 2.07959 2.10097 2.10256 2.07678 2.10299 2.10342 2.07734 2.07972 2.12612 2.76863 -0.43034 -0.85706 2.37451 3.12578 -0.01430 -3.13207 0.01030 -0.00078 3.14159 -0.00694 3.13191 3.13275 -0.01159 -3.14053 -0.00064 0.00292 -3.14038 3.14053 -0.00183 -0.00291 3.13791 -3.12871 0.01066 0.01570 -3.12811 -3.12749 0.01256 0.01133 -3.13180 -0.00015 3.14062 -3.14046 0.00032 -3.13904 0.00421 0.00127 -3.13866 -0.00090 3.14059 -3.14122 0.00027 3.13227 -0.00720 -0.00851 3.13521 0.00035 -3.14108 3.14115 -0.00028 -0.04131 -3.12724 3.10102 0.01508 3.14026 0.00934 0.00019 -3.13073 -3.09434 0.03661 -0.01447 3.11647 0.00081 -3.14111 -3.14068 0.00059 -0.00044 3.14123 3.14098 -0.00054 -0.00014 3.14138 -3.14141 0.00011 -3.05896 0.06643 -0.01158 3.11381 3.05878 -0.07913 0.00680 -3.13112 0.00610 3.13551 -3.11936 0.01004 0.00336 -3.14142 3.14122 -0.00356 3.14147 0.00404 0.01208 -3.12535 3.13694 -0.00882 -0.00146 3.13596 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00003 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 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 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00001 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 0.00001 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 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00003 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00008 0.00000 -0.00001 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00010 -0.00008 -0.00002 0.00002 0.00000 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-0.00090 0.00068 0.00072 -0.00054 -0.00037 -0.00007 0.00010 0.00040 0.00029 0.00027 0.00016 -0.00001 0.00017 0.00012 0.00030 -0.00004 -0.00021 -0.00017 -0.00034 -0.00086 -0.00076 -0.00076 -0.00066 0.00000 -0.00004 -0.00010 -0.00015 -0.00004 0.00005 -0.00008 0.00001 -0.00018 -0.00035 -0.00014 -0.00031 0.00003 0.00005 -0.00001 0.00001 0.00069 0.00059 0.00060 0.00050 -0.00005 -0.00007 0.00004 0.00001 -0.00023 -0.00001 -0.00007 0.00015 -0.00007 0.00015 -0.00002 0.00020 0.00022 0.00000 -0.00003 -0.00025 -0.00003 -0.00001 -0.00005 -0.00003 0.00005 0.00005 0.00007 0.00007 -0.00001 -0.00001 -0.00002 -0.00003 0.00026 0.00025 -0.00016 -0.00017 -0.00025 -0.00026 0.00016 0.00014 0.00003 0.00006 0.00004 0.00008 -0.00003 -0.00005 -0.00001 -0.00004 0.00004 0.00010 0.00001 0.00007 -0.00004 -0.00010 -0.00002 -0.00008 -0.00010 -0.00005 -0.00009 -0.00006 -0.00001 -0.00004 -0.00006 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00011 0.00003 0.00002 0.00004 -0.00002 0.00002 -0.00003 -0.00007 0.00003 0.00004 0.00000 0.00004 0.00000 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00005 0.00004 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00005 0.00001 0.00015 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00004 0.00000 -0.00004 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00004 0.00003 0.00002 -0.00005 -0.00003 0.00006 -0.00004 0.00004 -0.00005 0.00000 0.00000 0.00004 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00008 -0.00007 -0.00003 0.00001 0.00010 -0.00010 0.00002 -0.00003 0.00001 0.00004 -0.00006 0.00003 0.00002 -0.00003 0.00001 0.00004 0.00001 -0.00005 -0.00105 -0.00127 -0.00006 0.00028 0.00061 0.00064 -0.00034 -0.00021 -0.00014 -0.00001 0.00032 0.00026 0.00019 0.00013 -0.00007 0.00011 0.00005 0.00023 -0.00007 -0.00020 -0.00019 -0.00032 -0.00086 -0.00057 -0.00079 -0.00051 0.00000 -0.00003 -0.00006 -0.00009 0.00000 0.00005 -0.00003 0.00002 -0.00009 -0.00027 -0.00006 -0.00024 0.00002 0.00003 -0.00001 0.00000 0.00069 0.00041 0.00065 0.00037 -0.00005 -0.00005 0.00000 -0.00001 -0.00017 0.00004 -0.00005 0.00016 -0.00003 0.00017 0.00000 0.00020 0.00017 -0.00003 -0.00007 -0.00027 -0.00003 -0.00001 -0.00004 -0.00003 0.00004 0.00005 0.00005 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00020 0.00011 -0.00016 -0.00025 -0.00014 -0.00017 0.00019 0.00016 0.00001 0.00003 0.00009 0.00012 -0.00008 -0.00005 -0.00004 -0.00002 0.00005 0.00011 0.00002 0.00008 -0.00001 -0.00008 -0.00003 -0.00010 3.44037 2.66836 2.68756 2.63842 1.87545 2.44595 2.40758 2.59078 1.92389 1.95277 2.74124 2.78519 2.71817 2.81713 2.68691 2.68529 2.80441 2.68169 2.83455 2.67869 2.71682 2.69335 2.62784 2.07219 2.65895 2.06760 2.66052 2.06818 2.68324 2.06994 2.07013 2.67138 2.66465 2.66755 2.06766 2.66944 2.06644 2.66435 2.06644 2.66242 2.06628 2.11358 1.92316 2.08028 2.02590 2.17695 2.11087 2.10922 2.06309 2.10356 2.06709 2.11254 2.10640 2.09321 2.08358 2.12339 2.08661 2.07318 2.12915 2.08118 2.07285 2.15500 2.07063 2.05755 2.15071 2.08321 2.04927 2.09944 2.07518 2.10856 1.98608 2.17116 2.12447 2.09932 2.09396 2.08986 2.09710 2.06119 2.12489 2.09995 2.05735 2.12589 2.09383 2.09552 2.09384 2.09568 2.09445 2.09306 2.12532 2.03576 2.11847 2.08074 2.10504 2.09729 2.08460 2.08680 2.11178 2.07963 2.10090 2.10259 2.07680 2.10295 2.10343 2.07738 2.07974 2.12606 2.76757 -0.43162 -0.85713 2.37479 3.12639 -0.01366 -3.13241 0.01009 -0.00092 3.14157 -0.00662 3.13216 3.13294 -0.01146 -3.14060 -0.00053 0.00297 -3.14015 3.14046 -0.00203 -0.00311 3.13759 -3.12957 0.01009 0.01491 -3.12861 -3.12749 0.01253 0.01127 -3.13189 -0.00015 3.14067 -3.14048 0.00033 -3.13913 0.00394 0.00121 -3.13891 -0.00088 3.14063 -3.14123 0.00028 3.13296 -0.00678 -0.00787 3.13558 0.00030 -3.14113 3.14114 -0.00029 -0.04147 -3.12720 3.10097 0.01525 3.14023 0.00951 0.00019 -3.13053 -3.09417 0.03657 -0.01454 3.11620 0.00078 -3.14112 -3.14072 0.00056 -0.00040 3.14128 3.14103 -0.00048 -0.00014 3.14136 -3.14143 0.00008 -3.05876 0.06654 -0.01174 3.11356 3.05864 -0.07930 0.00699 -3.13096 0.00611 3.13554 -3.11927 0.01016 0.00328 -3.14148 3.14118 -0.00358 3.14151 0.00415 0.01210 -3.12527 3.13693 -0.00889 -0.00149 3.13587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000011 0.004918 0.001202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.398910e-08 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 R38 R39 R40 R41 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 14 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 15 21 14 34 11 13 12 32 33 8 11 12 13 14 10 11 17 13 18 15 16 16 27 19 28 20 29 20 30 31 22 23 24 35 25 36 26 37 26 38 1.8206 1.4121 1.4222 1.3962 0.9924 1.2944 1.2741 1.371 1.0181 1.0334 1.4506 1.4739 1.4384 1.4907 1.4218 1.421 1.484 1.4191 1.5 1.4175 1.4377 1.4252 1.3906 1.0966 1.407 1.0941 1.4079 1.0944 1.4199 1.0954 1.0955 1.4137 1.41 1.4116 1.0942 1.4126 1.0935 1.4099 1.0935 1.4089 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 15 14 12 12 32 8 8 11 7 7 13 10 10 11 9 9 13 4 4 7 6 6 7 5 5 8 3 3 8 2 2 12 14 14 15 9 9 19 10 10 20 17 17 20 18 18 19 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24 2 3 6 6 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 21 34 32 33 33 11 12 12 13 14 14 11 17 17 13 18 18 7 9 9 7 15 15 8 10 10 8 16 16 12 16 16 15 27 27 19 28 28 20 29 29 20 30 30 19 31 31 22 23 23 24 35 35 25 36 36 26 37 37 26 38 38 24 25 25 121.0905 110.1888 119.1918 116.0752 124.7301 120.9441 120.8486 118.2072 120.5226 118.4355 121.0417 120.6861 119.9319 119.382 121.6613 119.5537 118.785 121.9921 119.2416 118.7663 123.4735 118.6391 117.8874 123.2258 119.357 117.4171 120.2877 118.8978 120.8145 113.7958 124.3951 121.7254 120.2796 119.9776 119.74 120.1548 118.0951 121.7501 120.318 117.8749 121.807 119.9677 120.064 119.9683 120.0739 120.0029 119.9232 121.7673 116.6446 121.3815 119.2173 120.6045 120.1716 119.4372 119.5668 120.9957 119.1519 120.3766 120.4678 118.9906 120.4922 120.517 119.0226 119.1594 121.8176 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 21 21 15 15 34 34 32 32 33 33 11 11 12 12 8 8 12 12 8 8 11 11 7 7 14 14 7 7 13 13 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 13 13 6 6 7 7 3 3 8 8 2 2 12 12 9 9 28 28 10 10 29 29 17 17 30 30 2 2 23 23 2 2 22 22 21 21 35 35 21 21 36 36 22 22 37 37 23 23 38 2 2 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 15 15 21 21 14 14 12 12 12 12 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 17 17 17 17 13 13 13 13 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 12 16 22 23 8 16 7 15 7 15 13 14 13 14 4 9 4 9 6 15 6 15 5 10 5 10 3 16 3 16 13 18 13 18 4 7 4 7 19 28 19 28 5 8 5 8 20 29 20 29 2 16 2 16 15 27 15 27 14 27 14 27 20 30 20 30 19 31 19 31 18 31 18 31 24 35 24 35 25 36 25 36 26 37 26 37 26 38 26 38 1 25 1 25 1 24 1 158.6307 -24.6567 -49.1062 136.0495 179.094 -0.8195 -179.4543 0.5902 -0.0448 179.9996 -0.3974 179.4451 179.4934 -0.6641 -179.9392 -0.0367 0.1672 -179.9304 179.9393 -0.1049 -0.167 179.7888 -179.2621 0.6109 0.8996 -179.2274 -179.1922 0.7195 0.6494 -179.4389 -0.0088 179.9445 -179.9349 0.0183 -179.8536 0.2412 0.073 -179.8322 -0.0515 179.9428 -179.9786 0.0156 179.4657 -0.4124 -0.4878 179.634 0.0199 -179.9705 179.9745 -0.0159 -2.3668 -179.1777 177.6752 0.8643 179.9238 0.5351 0.0108 -179.3778 -177.2927 2.0974 -0.8293 178.5607 0.0464 -179.9723 -179.9477 0.0336 -0.0252 179.9792 179.9649 -0.0308 -0.008 179.9876 -179.9893 0.0063 -175.2653 3.8064 -0.6637 178.4079 175.2553 -4.534 0.3897 -179.3997 0.3497 179.6512 -178.7261 0.5755 0.1922 -179.9903 179.9785 -0.2041 179.9928 0.2314 0.6919 -179.0695 179.7337 -0.5052 -0.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 353.67129999999975 AuxInfo=1/0/N:20,19,18,17,24,25,22,23,16,26,21,10,9,14,15,8,7,12,13,11,1,6,3,5,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:38ClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s6s7;s5s8s10;s3s8;s2s12;s14s15;s9;s10;s17;s18s19;s2;s21;s21;s22;s23;s1s24s25;s16;s17;s18;s19;s20;s6;s6;s3;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.871542 0.000000 8.113949 4.726784 0.000000 9.947148 5.104651 6.019013 0.000000 10.140949 6.353371 2.584399 5.343083 0.000000 7.867787 2.755127 5.568794 2.597438 6.058564 0.000000 8.545450 3.675006 3.686748 2.371211 3.612015 2.469276 0.000000 8.608349 4.157298 2.426706 3.617115 2.363232 3.734598 1.396452 0.000000 10.790854 6.196932 5.158304 2.325459 3.593061 4.369168 2.546025 2.903948 0.000000 10.840804 6.494640 4.347932 3.587338 2.333987 5.190411 2.903872 2.546111 1.396561 0.000000 9.702730 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282 283 284 285 286 287 288 289 290 291 292 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S 0.74381 1.22405 0.97432 1.00997 1.08797 0.92265 1.79103 1.80139 1.79657 0.22774 0.22758 0.22731 0.78040 0.90465 0.85071 0.68681 0.93793 0.80041 1.13210 0.85959 0.92816 0.89295 0.99665 1.28457 1.22607 0.14202 0.43166 0.40025 1.13228 0.85940 0.95390 0.88276 1.15197 1.03293 1.28709 0.31341 0.25090 0.49176 1.13239 0.85929 0.96336 0.85671 1.32535 1.08289 1.01293 0.43833 0.19315 0.37163 1.13246 0.85918 0.97457 0.84842 1.33283 1.08761 0.97596 0.40523 0.19222 0.34059 1.15906 0.83133 0.81591 0.76985 1.02948 0.94692 1.16750 0.24007 0.20049 0.51415 1.17417 0.81370 0.74330 0.45685 0.90412 0.92724 0.84158 -0.04781 -0.29340 0.21961 1.17419 0.81366 0.74427 0.48166 0.90897 0.92528 0.83213 0.01400 -0.24297 0.21798 1.17428 0.81365 0.75373 0.45952 0.91259 0.93661 0.79197 -0.03493 -0.27502 0.20684 1.17429 0.81363 0.75499 0.46254 0.92067 0.93169 0.78549 -0.02403 -0.28253 0.20320 1.17444 0.81357 0.78547 0.32898 0.93616 0.87449 0.72876 0.22383 0.10215 0.17395 1.17432 0.81379 0.76024 0.36094 0.94697 0.84371 0.81218 -0.00108 0.02234 0.15855 1.17443 0.81357 0.78490 0.33666 0.92787 0.88220 0.73332 0.27618 0.08497 0.18511 1.17432 0.81378 0.77029 0.30717 0.96097 0.79063 0.82788 -0.01431 -0.00310 0.16641 1.17426 0.81384 0.76547 0.28767 0.80890 0.93783 0.85003 -0.02998 0.07646 0.17658 1.17423 0.81394 0.74187 0.57036 0.92240 0.92669 0.82440 0.15120 0.23354 0.27066 1.17435 0.81394 0.75518 0.54456 0.91089 0.97051 0.74861 0.04694 0.21875 0.20425 1.17435 0.81394 0.75563 0.54512 0.90923 0.97346 0.74671 0.05473 0.21024 0.20103 1.17438 0.81407 0.75702 0.52212 0.93202 0.93364 0.75763 0.10948 0.00410 0.22906 1.17439 0.81407 0.75741 0.52352 0.93708 0.92949 0.75573 0.13985 -0.03031 0.22971 1.17437 0.81395 0.77590 0.27260 0.84093 0.83698 0.89681 -0.08692 0.17391 -0.06272 1.17429 0.81404 0.75316 0.50709 0.94085 0.79925 0.91688 0.15019 0.23615 0.04220 1.17431 0.81407 0.75173 0.52393 0.90563 0.79063 0.95547 0.03638 0.22344 0.20102 1.17435 0.81405 0.75311 0.51257 0.89409 0.78071 0.95667 -0.07123 0.19674 0.17153 1.17435 0.81409 0.75420 0.50208 0.93737 0.78671 0.90801 0.15110 0.21719 -0.08054 1.17434 0.81401 0.75161 0.61700 0.85551 0.84607 0.90825 -0.00262 0.23128 -0.00327 0.51464 0.23466 0.51479 0.19589 0.51397 0.19328 0.51996 0.23849 0.51990 0.23797 0.49506 0.18362 0.47619 0.15040 0.49511 0.14740 0.51483 0.21120 0.51406 0.21542 0.51497 0.22486 0.51502 0.22489 2.2012 -1.1446 0.5079 2.5324 -139.4514 -159.2432 -152.7141 8.9702 13.1152 3.7722 11.0182 -8.7736 -2.2446 8.9702 13.1152 3.7722 -327.3029 -31.9149 42.5594 -12.0501 -7.2599 39.9335 -35.0714 1.9377 26.6975 11.7593 -13704.2921 -1871.7012 -1024.7703 -11.0085 953.6054 14.6533 29.4321 249.1200 30.4483 -2757.9859 -2599.6383 -484.2696 52.1660 148.7939 -31.5750 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 0 0 353.67129999999975 AuxInfo=1/0/N:20,19,18,17,24,25,22,23,16,26,21,10,9,14,15,8,7,12,13,11,1,6,3,5,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:38ClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s6s7;s5s8s10;s3s8;s2s12;s14s15;s9;s10;s17;s18s19;s2;s21;s21;s22;s23;s1s24s25;s16;s17;s18;s19;s20;s6;s6;s3;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.027419 0.000000 8.421096 4.908196 0.000000 10.949936 5.066258 6.144418 0.000000 10.892306 6.555164 2.640263 5.532633 0.000000 8.557010 2.666530 5.630233 2.586030 6.180509 0.000000 9.316849 3.708354 3.753712 2.422612 3.730901 2.474652 0.000000 9.285521 4.263179 2.444069 3.731851 2.434499 3.787007 1.450619 0.000000 11.815419 6.216982 5.218248 2.398815 3.690732 4.378428 2.545520 2.934475 0.000000 11.797370 6.560201 4.391633 3.688254 2.397278 5.217948 2.919304 2.555642 1.420984 0.000000 10.647640 4.885411 4.987699 1.294367 4.238962 2.895364 1.473855 2.544655 1.484010 2.524642 0.000000 8.232180 2.387300 4.261153 2.844562 4.943898 1.370982 1.438394 2.512595 3.849896 4.357146 2.499060 0.000000 10.609516 5.753574 2.895624 4.259735 1.274065 5.028260 2.554017 1.490702 2.550817 1.499970 2.965653 3.875575 0.000000 8.139749 3.766625 1.396221 4.889895 2.926027 4.235049 2.467821 1.421833 4.355985 3.872393 3.827284 2.865297 2.535690 0.000000 6.929520 1.412064 3.703823 4.280243 5.153018 2.415797 2.463853 2.854815 5.009370 5.211571 3.805888 1.437719 4.345477 2.442054 0.000000 6.877948 2.479122 2.429820 5.105786 4.349663 3.698574 2.843178 2.475694 5.214450 5.030514 4.316710 2.470493 3.845284 1.425241 1.390572 0.000000 13.095315 7.391817 6.611748 2.814590 4.855904 5.252906 3.839641 4.353536 1.419099 2.458740 2.506515 5.005302 3.845536 5.774923 6.277350 6.597131 0.000000 13.065204 7.961814 5.283246 4.851282 2.810266 6.605744 4.336813 3.848800 2.452669 1.417519 3.817933 5.774639 2.511362 5.043568 6.598044 6.307714 2.828250 0.000000 14.236645 8.649879 7.225577 4.221344 5.066499 6.625601 4.994918 5.210418 2.449420 2.834975 3.800549 6.269455 4.334640 6.608167 7.458761 7.605924 1.407038 2.449847 0.000000 14.222338 8.899772 6.653463 5.064874 4.217934 7.207361 5.194618 5.006391 2.829170 2.450772 4.313104 6.592647 3.811282 6.299907 7.595961 7.481143 2.447821 1.407867 1.419912 0.000000 4.609065 1.422242 5.262753 6.423009 7.295324 4.029542 4.906172 5.202151 7.442602 7.641791 6.173981 3.692191 6.668708 4.389558 2.467960 2.976001 8.670427 9.010457 9.887313 10.038342 0.000000 4.106673 2.477536 5.186417 6.955497 7.290517 4.758061 5.305389 5.409622 7.762610 7.836979 6.599930 4.275560 6.787005 4.499373 3.064104 3.223792 9.019439 9.148393 10.169102 10.226318 1.413653 0.000000 4.106993 2.410329 6.256748 7.436841 8.402438 4.951160 6.036098 6.344731 8.567849 8.789426 7.270400 4.778426 7.808122 5.481740 3.604759 4.062532 9.772371 10.158367 11.009058 11.182674 1.410045 2.462238 0.000000 2.791644 3.752326 6.128690 8.361150 8.403360 6.126384 6.693032 6.694392 9.137201 9.142979 8.002918 5.683115 8.021790 5.662549 4.434375 4.427057 10.406215 10.418355 11.531985 11.537049 2.437024 1.411587 2.837116 0.000000 2.792690 3.710221 7.062446 8.766781 9.388544 6.278270 7.288400 7.473867 9.832852 9.974548 8.566211 6.072464 8.906048 6.474886 4.826637 5.074661 11.067162 11.318808 12.281342 12.395533 2.437539 2.840550 1.412620 2.463188 0.000000 1.820622 4.207227 6.985473 9.151988 9.367963 6.755102 7.547025 7.602357 10.063714 10.110203 8.864413 6.427413 8.978625 6.529941 5.136751 5.201587 11.330489 11.414719 12.497176 12.535176 2.788447 2.432992 2.430955 1.409924 1.408863 0.000000 6.035325 2.740768 2.661873 6.178117 5.019735 4.570906 3.939637 3.465696 6.285435 6.009824 5.413084 3.459631 4.723686 2.189871 2.156143 1.096554 7.677851 7.226806 8.653108 8.455362 2.702126 2.811248 3.618983 3.774968 4.414565 4.456558 0.000000 13.236627 7.419266 7.332871 2.451078 5.810975 5.033680 4.147986 4.958642 2.161800 3.436978 2.682580 5.079167 4.710414 6.352819 6.455754 6.988065 1.094127 3.922000 2.190220 3.451776 8.749627 9.172566 9.805880 10.573312 11.128623 11.452916 8.083977 0.000000 13.184297 8.400868 5.074673 5.805234 2.441233 7.334549 4.941686 4.153454 3.431189 2.158198 4.680732 6.364927 2.674119 5.131550 7.000500 6.497456 3.922318 1.094434 3.454030 2.191822 9.339593 9.396878 10.479005 10.595051 11.569306 11.600843 7.310046 5.015780 0.000000 15.217560 9.562757 8.320789 4.876778 6.136995 7.394930 5.968357 6.279296 3.442748 3.930330 4.678418 7.175859 5.429933 7.685164 8.424327 8.645797 2.173422 3.440875 1.095360 2.183984 10.831181 11.134573 11.938685 12.506664 13.229660 13.467804 9.704495 2.531585 4.362123 0.000000 15.194330 9.960812 7.428679 6.136153 4.870253 8.302793 6.263211 5.978631 3.924632 3.443017 5.408552 7.671848 4.684072 7.212754 8.639020 8.451291 3.438959 2.173600 2.183585 1.095464 11.074802 11.227397 12.221419 12.515387 13.417307 13.530633 9.391296 4.359955 2.532548 2.513526 0.000000 7.927548 2.259733 6.153622 3.533068 7.009611 1.018076 3.382665 4.580495 5.395950 6.203594 3.913254 2.068234 5.911935 4.786930 2.583715 3.970432 6.254338 7.601100 7.634356 8.224612 3.520545 4.373108 4.286691 5.658338 5.591897 6.150714 4.660919 5.982338 8.299898 8.383607 9.319988 0.000000 9.562813 3.699702 6.192794 1.767239 6.326377 1.033373 2.632601 4.072819 3.918351 4.980191 2.479130 2.047658 5.094453 4.808368 3.334339 4.512384 4.565537 6.297025 5.968086 6.712265 5.058719 5.737459 5.965991 7.108526 7.294744 7.768564 5.462693 4.192997 7.137412 6.643917 7.800695 1.817435 0.000000 7.675087 4.836453 0.992449 6.861869 3.599555 6.016236 4.440190 3.270022 6.136441 5.370673 5.775488 4.681513 3.879560 1.972517 3.833663 2.448044 7.542907 6.274649 8.201403 7.645763 4.933111 4.785525 5.816832 5.559947 6.474284 6.340724 2.244425 8.219072 6.040034 9.295962 8.416326 6.397755 6.698006 0.000000 4.969235 2.733503 4.744732 6.451047 6.643091 4.514929 4.778019 4.836116 7.108037 7.149461 6.028075 3.922792 6.136329 4.036653 2.887532 2.974283 8.352812 8.424580 9.457114 9.488553 2.184152 1.094154 3.452415 2.177671 3.934519 3.428324 2.799392 8.547104 8.671690 10.420279 10.471192 4.316786 5.411560 4.478589 0.000000 4.979356 2.608610 6.623790 7.322791 8.636494 4.853798 6.102029 6.521910 8.569070 8.872962 7.246005 4.822717 7.977975 5.777008 3.815795 4.411550 9.716623 10.246910 10.974953 11.214064 2.169251 3.445293 1.093509 3.930432 2.186831 3.431559 4.105136 9.693408 10.618240 11.871205 12.260823 4.149557 5.818270 6.254986 4.344944 0.000000 2.920841 4.649434 6.437192 8.943372 8.670310 6.850728 7.243850 7.145138 9.585924 9.517393 8.534018 6.352561 8.377313 6.107689 5.160163 5.021007 10.851358 10.732687 11.920824 11.866328 3.433215 2.179324 3.930541 1.093507 3.450597 2.178798 4.370402 11.060488 10.853759 12.897954 12.809150 6.451796 7.789990 5.852970 2.514484 5.023877 0.000000 2.923874 4.588834 7.943322 9.604481 10.296775 7.089896 8.193686 8.396033 10.730565 10.889470 9.448907 6.958466 9.825019 7.392384 5.746124 6.002315 11.948760 12.233690 13.174127 13.304366 3.433324 3.933929 2.181418 3.451062 1.093424 2.178295 5.319433 11.983033 12.483008 14.112425 14.327523 6.350207 8.088981 7.320848 5.027877 2.530581 4.349073 0.000000 0.5543358 0.0746657 0.0676787 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= 269 269 269 270 270 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 17020 NPrTT= 88152 LenC2= 13484 LenP2D= 42438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.26D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 264 264 264 264 264 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1583.10957227816 -1582.67349746878 0.436074809379 -1582.76069437801 -0.087196909225 -1583.31919696785 -0.558502589843 -1583.45746835231 -0.138271384464 -1583.49242772071 -0.034959368403 -1583.51041870558 -0.017990984865 -1583.51267710866 -0.002258403079 -1583.51299942697 -0.000322318307 -1583.51307096640 -0.000071539433 -1583.51307541921 -0.000004452814 -1583.51325062640 -0.000175207188 -1583.51325080432 -0.000000177920 -1583.51325084749 -0.000000043165 -1583.51325111287 -0.000000265384 -1583.51325114272 -0.000000029851 -1583.51325114721 -0.000000004487 -1583.51325114739 -0.000000000186 -1583.51325114743 -0.000000000040 -1583.51325114738 0.000000000049 -1583.51325115 20 1.578831275134e+03 -8.239655357809e+03 2.815262676451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854685. IVT= 277922 IEndB= 277922 NGot= 939524096 MDV= 24246144 LenX= 24246144 LenY= 24160439 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.65999713e-01 -4.50336936e-01 1.99833193e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.035507078 0.010728821 -0.026682694 0.007978221 -0.029368956 0.027710628 -0.020625837 0.019887235 -0.004924024 0.008308515 -0.084184012 0.001064879 -0.010165219 0.069837024 -0.001829834 0.008166898 0.024234546 0.000619797 -0.013253113 -0.012631093 -0.002337838 -0.016308017 0.019660337 -0.004396760 0.004381364 -0.003922039 0.001298603 0.001460977 0.003177304 0.000334444 -0.004402172 0.063533816 -0.000700492 0.006820146 -0.068328311 0.003655218 0.006882369 -0.041993949 0.001367867 0.008079349 -0.002092277 0.001956522 -0.008575648 0.037425515 -0.003073454 0.005783177 -0.011776559 0.002787714 -0.006880446 -0.010974899 -0.001972989 -0.008131048 0.008727636 -0.002080155 -0.004900579 -0.011345448 -0.001501183 -0.007034568 0.009879003 -0.001741027 -0.001620299 0.001626541 0.000133197 -0.000920942 -0.001644068 -0.021007904 0.009614983 0.001303296 0.013123646 -0.004038974 -0.001218953 -0.011258504 0.010317141 0.001550369 0.006592279 -0.020923692 -0.005853352 0.016325531 0.006496199 0.001592642 0.001169000 0.006051973 -0.004279649 0.001584081 0.005530949 0.005480365 0.001549308 -0.004731611 -0.004005623 -0.001282841 -0.005433942 0.002962290 -0.001399141 0.006948708 0.002463078 0.003041203 -0.013038603 0.000009378 -0.003228892 0.014322516 0.009246330 0.003877630 -0.006388046 -0.000992024 0.000442304 -0.001521845 -0.000363287 0.005462730 0.001128696 0.000134998 -0.005275269 0.005115345 0.001513976 0.000596419 0.084184012 0.017300891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1583.54951859945 -1583.54955118456 -0.000032585105 -1583.54955057787 0.000000606683 -1583.54955133512 -0.000000757242 -1583.54955136972 -0.000000034607 -1583.54955138185 -0.000000012122 -1583.54955138300 -0.000000001151 -1583.54955138323 -0.000000000236 -1583.54955138330 -0.000000000066 -1583.54955138327 0.000000000025 -1583.54955138 10 1.576920585291e+03 -8.119469438423e+03 2.756313281737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854685. IVT= 277922 IEndB= 277922 NGot= 939524096 MDV= 24246144 LenX= 24246144 LenY= 24160439 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1.164684 1.175398 1.189174 1.206699 1.225411 1.241009 1.253043 1.268694 1.301206 1.311451 1.338692 1.363728 1.420644 1.477830 1.497035 1.664897 1.725425 1.749987 1.796656 5.858457 5.889142 5.893157 8.786234 22.215513 22.253732 22.433011 22.465906 22.505925 22.536477 22.552817 22.574855 22.583081 22.588739 22.620757 22.639908 22.662092 22.704976 22.707132 22.725418 22.731174 22.733471 22.784010 22.789854 31.497164 41.504835 41.543818 41.552549 41.580301 217.687431 137.016892 29.115431 29.116244 29.117411 29.116814 22.045251 15.956899 15.954721 15.955565 15.954451 15.956708 15.954552 15.954121 15.955007 15.955095 15.954534 15.954620 15.952302 15.952775 15.952710 15.951666 15.951839 15.955427 15.955745 15.953863 15.953780 21.398120 20.478987 20.497641 20.497697 2.540462 2.563135 2.524276 2.604824 1.908496 1.853686 1.651787 1.833997 2.088674 1.722851 1.623274 1.938135 1.727329 1.739900 1.936935 1.819912 1.592286 1.679579 1.593199 1.642503 1.713999 1.547774 1.466610 1.493710 1.642035 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1.775888 1.756128 2.050556 1.768345 1.873868 2.409251 2.010613 2.123538 1.800762 1.643695 2.287063 2.072608 1.647041 2.207273 2.363011 2.501213 2.241463 2.714802 2.208362 2.207752 2.016759 1.923849 2.640186 2.772194 2.225191 2.389833 2.820790 2.104661 2.002028 2.674578 2.262267 2.541734 2.793572 2.828870 2.366527 2.580980 2.620374 2.949510 2.630623 2.996887 2.625477 2.470146 2.510666 2.618052 2.581506 2.769475 2.745487 2.541228 2.593461 2.644162 2.520336 2.447705 2.636338 2.647715 2.647520 2.699730 2.613927 2.757235 2.858474 2.886265 2.853898 2.968563 2.715575 2.813240 2.837469 2.867678 3.075541 3.067877 2.957495 2.644758 3.017745 2.919083 3.116323 2.812888 2.829300 3.111142 2.823718 2.732933 3.022277 2.911590 3.011867 3.019401 3.125915 3.192268 3.006598 2.714490 2.788821 2.913687 2.885933 3.011153 3.103112 3.458594 5.191049 5.064000 5.251724 5.491006 16.518643 16.514932 16.579405 34.858395 57.413532 57.408063 57.407712 57.405291 57.414429 57.407590 57.410162 57.402122 57.397985 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S 0.74384 1.22402 0.97463 1.01035 1.08924 0.92807 1.78500 1.80048 1.80198 0.22865 0.22790 0.22735 0.69791 0.89005 0.91369 0.62033 0.93489 0.94260 1.13224 0.85945 0.93508 0.91215 0.96721 1.19975 1.28907 0.17383 0.39971 0.45883 1.13236 0.85933 0.95753 0.89775 1.12969 1.01518 1.29541 0.30581 0.26103 0.50785 1.13249 0.85923 0.96443 0.88698 1.32863 1.03662 1.01089 0.46166 0.22655 0.39463 1.13255 0.85911 0.97852 0.86664 1.34716 1.05248 0.95762 0.41711 0.21582 0.34969 1.15908 0.83126 0.82113 0.76959 1.03484 0.96361 1.14484 0.23453 0.18631 0.50122 1.17424 0.81380 0.73785 0.50298 0.89176 0.90251 0.83814 -0.07969 -0.26949 0.25481 1.17427 0.81376 0.74046 0.51946 0.89975 0.89858 0.82513 -0.02810 -0.29263 0.23594 1.17433 0.81370 0.75157 0.48699 0.91257 0.92200 0.78034 -0.05279 -0.28042 0.22062 1.17436 0.81369 0.75209 0.50043 0.91952 0.91508 0.77086 -0.03909 -0.28141 0.21880 1.17453 0.81363 0.78033 0.38355 0.94005 0.84911 0.70791 0.21139 0.07797 0.18652 1.17434 0.81382 0.75985 0.38502 0.93539 0.85519 0.79308 0.03889 0.01193 0.17968 1.17453 0.81365 0.78026 0.38977 0.92302 0.86305 0.71046 0.29814 0.07528 0.18957 1.17441 0.81382 0.76677 0.37576 0.95224 0.77130 0.81054 0.02298 -0.00317 0.18844 1.17438 0.81386 0.76911 0.31592 0.78075 0.92378 0.84469 -0.05639 0.03001 0.20099 1.17424 0.81403 0.73864 0.56076 0.92316 0.91249 0.82897 0.14228 0.18775 0.28888 1.17438 0.81397 0.75532 0.55806 0.91240 0.96320 0.73450 0.03981 0.21105 0.21738 1.17438 0.81396 0.75532 0.56265 0.91036 0.96734 0.73267 0.04877 0.20187 0.21489 1.17442 0.81411 0.75631 0.53802 0.93677 0.92050 0.74374 0.10368 0.00662 0.23763 1.17443 0.81411 0.75694 0.53899 0.94165 0.91622 0.74140 0.12946 -0.02451 0.23957 1.17444 0.81403 0.77299 0.31850 0.77564 0.82937 0.92875 -0.06702 0.16759 -0.07599 1.17435 0.81410 0.75221 0.52582 0.92844 0.80424 0.89516 0.11964 0.21758 0.11348 1.17437 0.81410 0.75286 0.55104 0.89818 0.80401 0.92028 0.03507 0.22979 0.19188 1.17439 0.81410 0.75413 0.52595 0.89106 0.79808 0.92411 -0.05271 0.21839 0.13284 1.17439 0.81411 0.75536 0.51784 0.92819 0.78831 0.89697 0.10185 0.17465 0.02176 1.17449 0.81402 0.74963 0.65181 0.77928 0.83178 0.92492 -0.02440 0.20333 0.02013 0.50948 0.22901 0.51033 0.19989 0.50935 0.19872 0.51544 0.24834 0.51536 0.24830 0.48839 0.17739 0.45873 0.15258 0.48536 0.15755 0.51069 0.20966 0.50977 0.22215 0.51024 0.22673 0.51027 0.22668 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 37 38 Cl O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.040976 -0.327323 -0.361944 -0.302100 -0.176704 -0.646410 0.233082 0.213370 0.271064 0.255686 -0.124997 0.052809 -0.217717 0.126900 0.202900 -0.571206 -0.380063 -0.382224 -0.231805 -0.228261 0.361701 -0.345021 -0.371581 -0.180334 -0.173435 -0.124980 0.261504 0.289780 0.291929 0.236220 0.236342 0.334214 0.388684 0.357094 0.279645 0.268075 0.263036 0.263046 0.00000 1.29834170e+00 -5.34099686e-01 1.98057026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3001 -1.3575 0.5034 3.6037 -143.3003 -161.4038 -152.5929 6.0966 6.3975 -1.2950 9.1321 -8.9715 -0.1606 6.0966 6.3975 -1.2950 -418.3671 -37.2771 26.6123 -11.6914 -38.0337 41.1886 -15.8175 -3.3222 18.3536 -14.4568 -16504.6661 -2024.1310 -475.7575 -390.1715 602.2926 -185.9188 151.5063 119.0293 130.5895 -3215.1410 -2859.9621 -430.2779 -18.0489 56.1593 -103.6513 0 -1583.5495514 4.216E-9 1.828E-5 6.7894688,-6.6700936,-0.1193752,4.5327087,4.7563703,-0.9628153 C01 [X(C20H12Cl1N1O4)] 1.2983417 -0.5340997 0.198057 @ -0.000018552 -0.000005149 0.000002453 0.000006077 0.000024302 -0.000011874 -0.000017514 -0.000015500 0.000013817 0.000011216 0.000007390 -0.000003588 -0.000001242 -0.000009478 0.000022539 -0.000015403 0.000014013 -0.000001053 -0.000001186 0.000017414 0.000004530 0.000000708 -0.000041643 0.000001925 -0.000012008 0.000006780 0.000000994 -0.000019635 -0.000003013 0.000003448 0.000006331 -0.000045903 0.000009776 0.000011214 -0.000031454 0.000009748 -0.000022388 0.000063063 -0.000037083 0.000012825 0.000052186 -0.000014337 0.000045307 -0.000014219 0.000002926 -0.000015789 -0.000012576 0.000003035 0.000028152 -0.000006557 0.000003028 0.000028707 0.000002503 -0.000000212 -0.000017609 0.000003962 0.000000948 -0.000018302 -0.000010563 0.000001348 -0.000068927 0.000000874 -0.000005483 -0.000002185 -0.000013083 0.000007276 0.000045945 -0.000002392 0.000009616 0.000012968 -0.000006615 0.000007713 -0.000031014 -0.000013048 0.000019089 0.000039900 0.000030419 -0.000044332 -0.000001011 0.000006616 0.000006044 0.000000092 -0.000004495 0.000005177 -0.000001691 0.000001643 0.000001038 -0.000003382 -0.000006340 0.000003858 -0.000004443 0.000000231 -0.000000495 0.000007259 -0.000002288 -0.000001052 0.000006961 0.000005200 0.000012629 0.000009559 0.000003142 -0.000016792 0.000002972 0.000000190 -0.000012429 -0.000005080 0.000000479 0.000003246 -0.000004926 0.000001933 -0.000011294 0.000006094 0.000001975 0.000003824 353.67129999999975 AuxInfo=1/0/N:20,19,18,17,24,25,22,23,16,26,21,10,9,14,15,8,7,12,13,11,1,6,3,5,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:38ClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s6s7;s5s8s10;s3s8;s2s12;s14s15;s9;s10;s17;s18s19;s2;s21;s21;s22;s23;s1s24s25;s16;s17;s18;s19;s20;s6;s6;s3;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000170716 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H12ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.67129999999975 0 1 AuxInfo=1/0/N:20,19,18,17,24,25,22,23,16,26,21,10,9,14,15,8,7,12,13,11,1,6,3,5,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:38ClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s6s7;s5s8s10;s3s8;s2s12;s14s15;s9;s10;s17;s18s19;s2;s21;s21;s22;s23;s1s24s25;s16;s17;s18;s19;s20;s6;s6;s3;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7196.inp" -scrdir="/scratch/" chk=000170716-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 000170716 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000148 0.000040 0.076338 0.021257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.125539e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2202.6859803361 292 684 292 94 94 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 38 38 38 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 0 0 353.67129999999975 AuxInfo=1/0/N:20,19,18,17,24,25,22,23,16,26,21,10,9,14,15,8,7,12,13,11,1,6,3,5,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:38ClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s6s7;s5s8s10;s3s8;s2s12;s14s15;s9;s10;s17;s18s19;s2;s21;s21;s22;s23;s1s24s25;s16;s17;s18;s19;s20;s6;s6;s3;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.027418 0.000000 8.421096 4.908196 0.000000 10.949936 5.066259 6.144418 0.000000 10.892307 6.555165 2.640263 5.532633 0.000000 8.557011 2.666531 5.630233 2.586030 6.180509 0.000000 9.316849 3.708355 3.753712 2.422612 3.730902 2.474652 0.000000 9.285520 4.263179 2.444069 3.731850 2.434500 3.787007 1.450619 0.000000 11.815418 6.216983 5.218248 2.398815 3.690732 4.378428 2.545520 2.934475 0.000000 11.797370 6.560202 4.391633 3.688254 2.397278 5.217948 2.919304 2.555643 1.420984 0.000000 10.647641 4.885412 4.987699 1.294366 4.238962 2.895363 1.473855 2.544656 1.484009 2.524642 0.000000 8.232180 2.387301 4.261153 2.844562 4.943898 1.370981 1.438395 2.512595 3.849896 4.357146 2.499060 0.000000 10.609516 5.753574 2.895623 4.259735 1.274065 5.028259 2.554016 1.490702 2.550817 1.499971 2.965653 3.875574 0.000000 8.139749 3.766626 1.396221 4.889895 2.926027 4.235049 2.467821 1.421833 4.355985 3.872393 3.827284 2.865297 2.535689 0.000000 6.929521 1.412064 3.703824 4.280243 5.153018 2.415797 2.463854 2.854815 5.009369 5.211571 3.805888 1.437719 4.345477 2.442055 0.000000 6.877947 2.479122 2.429821 5.105786 4.349664 3.698574 2.843178 2.475695 5.214450 5.030514 4.316710 2.470494 3.845284 1.425241 1.390572 0.000000 13.095316 7.391818 6.611748 2.814590 4.855905 5.252906 3.839641 4.353537 1.419100 2.458740 2.506515 5.005302 3.845537 5.774923 6.277350 6.597132 0.000000 13.065204 7.961815 5.283246 4.851282 2.810266 6.605744 4.336814 3.848801 2.452670 1.417519 3.817933 5.774639 2.511363 5.043568 6.598044 6.307715 2.828250 0.000000 14.236645 8.649880 7.225576 4.221344 5.066499 6.625601 4.994918 5.210418 2.449420 2.834975 3.800548 6.269455 4.334640 6.608167 7.458761 7.605924 1.407038 2.449847 0.000000 14.222338 8.899773 6.653463 5.064875 4.217934 7.207361 5.194619 5.006391 2.829170 2.450772 4.313104 6.592648 3.811283 6.299908 7.595961 7.481144 2.447821 1.407867 1.419913 0.000000 4.609064 1.422242 5.262754 6.423009 7.295324 4.029542 4.906173 5.202151 7.442603 7.641792 6.173982 3.692192 6.668708 4.389559 2.467961 2.976001 8.670428 9.010458 9.887313 10.038343 0.000000 4.106672 2.477536 5.186417 6.955497 7.290517 4.758061 5.305389 5.409622 7.762610 7.836979 6.599931 4.275560 6.787004 4.499374 3.064104 3.223792 9.019439 9.148393 10.169102 10.226318 1.413652 0.000000 4.106994 2.410328 6.256748 7.436840 8.402439 4.951160 6.036098 6.344730 8.567848 8.789426 7.270399 4.778426 7.808121 5.481740 3.604758 4.062531 9.772371 10.158367 11.009057 11.182674 1.410044 2.462237 0.000000 2.791643 3.752326 6.128690 8.361150 8.403361 6.126384 6.693033 6.694392 9.137201 9.142980 8.002918 5.683116 8.021790 5.662549 4.434375 4.427057 10.406216 10.418356 11.531985 11.537050 2.437024 1.411587 2.837115 0.000000 2.792689 3.710221 7.062446 8.766781 9.388545 6.278271 7.288401 7.473867 9.832852 9.974548 8.566211 6.072465 8.906048 6.474887 4.826637 5.074661 11.067163 11.318808 12.281342 12.395533 2.437539 2.840549 1.412621 2.463188 0.000000 1.820622 4.207226 6.985474 9.151988 9.367963 6.755102 7.547026 7.602357 10.063714 10.110203 8.864414 6.427413 8.978625 6.529941 5.136751 5.201587 11.330490 11.414720 12.497176 12.535177 2.788447 2.432992 2.430955 1.409924 1.408862 0.000000 6.035325 2.740769 2.661874 6.178118 5.019736 4.570907 3.939638 3.465696 6.285435 6.009825 5.413084 3.459632 4.723685 2.189871 2.156144 1.096554 7.677851 7.226807 8.653108 8.455363 2.702127 2.811248 3.618983 3.774969 4.414565 4.456558 0.000000 13.236627 7.419266 7.332870 2.451078 5.810975 5.033680 4.147986 4.958642 2.161800 3.436978 2.682580 5.079167 4.710414 6.352818 6.455753 6.988065 1.094127 3.922000 2.190220 3.451777 8.749628 9.172566 9.805879 10.573312 11.128623 11.452916 8.083977 0.000000 13.184297 8.400869 5.074673 5.805234 2.441234 7.334549 4.941686 4.153454 3.431190 2.158198 4.680732 6.364928 2.674120 5.131550 7.000501 6.497457 3.922318 1.094434 3.454030 2.191822 9.339594 9.396879 10.479005 10.595052 11.569306 11.600844 7.310047 5.015780 0.000000 15.217561 9.562758 8.320789 4.876778 6.136995 7.394929 5.968357 6.279297 3.442748 3.930330 4.678418 7.175859 5.429934 7.685164 8.424328 8.645798 2.173422 3.440876 1.095360 2.183985 10.831181 11.134574 11.938684 12.506665 13.229660 13.467805 9.704496 2.531586 4.362123 0.000000 15.194330 9.960813 7.428679 6.136153 4.870254 8.302793 6.263212 5.978631 3.924633 3.443017 5.408552 7.671849 4.684073 7.212754 8.639020 8.451291 3.438959 2.173600 2.183585 1.095464 11.074802 11.227398 12.221419 12.515388 13.417308 13.530634 9.391296 4.359955 2.532549 2.513526 0.000000 7.927548 2.259732 6.153622 3.533069 7.009611 1.018077 3.382665 4.580495 5.395950 6.203594 3.913254 2.068234 5.911934 4.786929 2.583714 3.970432 6.254338 7.601100 7.634355 8.224613 3.520545 4.373108 4.286691 5.658337 5.591897 6.150714 4.660919 5.982338 8.299899 8.383608 9.319988 0.000000 9.562813 3.699702 6.192794 1.767239 6.326377 1.033373 2.632601 4.072819 3.918350 4.980191 2.479130 2.047658 5.094453 4.808367 3.334338 4.512384 4.565537 6.297025 5.968086 6.712265 5.058719 5.737459 5.965990 7.108526 7.294744 7.768564 5.462693 4.192997 7.137412 6.643917 7.800695 1.817435 0.000000 7.675087 4.836453 0.992450 6.861869 3.599556 6.016236 4.440190 3.270023 6.136441 5.370673 5.775488 4.681513 3.879560 1.972517 3.833664 2.448044 7.542908 6.274650 8.201403 7.645764 4.933112 4.785525 5.816832 5.559947 6.474284 6.340725 2.244425 8.219072 6.040035 9.295963 8.416327 6.397755 6.698006 0.000000 4.969235 2.733503 4.744732 6.451046 6.643092 4.514929 4.778019 4.836115 7.108037 7.149461 6.028075 3.922792 6.136329 4.036653 2.887532 2.974282 8.352812 8.424580 9.457114 9.488554 2.184152 1.094154 3.452415 2.177671 3.934519 3.428324 2.799393 8.547103 8.671691 10.420279 10.471192 4.316785 5.411560 4.478590 0.000000 4.979356 2.608610 6.623791 7.322791 8.636495 4.853799 6.102029 6.521910 8.569070 8.872962 7.246006 4.822717 7.977975 5.777008 3.815795 4.411550 9.716623 10.246910 10.974953 11.214065 2.169251 3.445293 1.093509 3.930431 2.186831 3.431559 4.105136 9.693409 10.618240 11.871206 12.260824 4.149557 5.818270 6.254986 4.344944 0.000000 2.920841 4.649434 6.437192 8.943371 8.670310 6.850729 7.243850 7.145137 9.585924 9.517393 8.534018 6.352561 8.377312 6.107689 5.160163 5.021006 10.851359 10.732687 11.920823 11.866328 3.433215 2.179324 3.930541 1.093508 3.450597 2.178798 4.370402 11.060487 10.853760 12.897955 12.809150 6.451796 7.789990 5.852970 2.514484 5.023877 0.000000 2.923875 4.588833 7.943323 9.604482 10.296776 7.089897 8.193687 8.396033 10.730565 10.889471 9.448907 6.958466 9.825019 7.392384 5.746125 6.002315 11.948760 12.233690 13.174128 13.304367 3.433324 3.933929 2.181419 3.451062 1.093424 2.178295 5.319433 11.983033 12.483009 14.112425 14.327524 6.350207 8.088982 7.320848 5.027877 2.530581 4.349074 0.000000 C20H12ClNO4 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 0 0 353.67129999999975 AuxInfo=1/0/N:20,19,18,17,24,25,22,23,16,26,21,10,9,14,15,8,7,12,13,11,1,6,3,5,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:38ClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s6s7;s5s8s10;s3s8;s2s12;s14s15;s9;s10;s17;s18s19;s2;s21;s21;s22;s23;s1s24s25;s16;s17;s18;s19;s20;s6;s6;s3;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5543357 0.0746657 0.0676787 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= 17020 NPrTT= 88152 LenC2= 13484 LenP2D= 42438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.26D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 264 264 264 264 265 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1583.15421925674 -1582.51284387602 0.641375380722 -1583.03265687547 -0.519812999454 -1583.41804386444 -0.385386988967 -1583.47544805948 -0.057404195044 -1583.53637771583 -0.060929656346 -1583.54474567407 -0.008367958239 -1583.54895942199 -0.004213747921 -1583.54932653018 -0.000367108189 -1583.54945948405 -0.000132953870 -1583.54947721610 -0.000017732049 -1583.54947997343 -0.000002757335 -1583.54951533230 -0.000035358869 -1583.54951554949 -0.000000217190 -1583.54951555710 -0.000000007602 -1583.54951590249 -0.000000345393 -1583.54951596232 -0.000000059828 -1583.54951596712 -0.000000004803 -1583.54951596737 -0.000000000248 -1583.54951596737 -0.000000000002 -1583.54951596740 -0.000000000032 -1583.54951597 21 1.576920636325e+03 -8.119469602446e+03 2.756313469817e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855161. IVT= 278398 IEndB= 278398 NGot= 939524096 MDV= 24245668 LenX= 24245668 LenY= 24159963 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= 42778 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927588344. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 2.15D+03 3.79D+01. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 4.77D+02 2.74D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 1.43D+00 1.15D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 1.58D-03 3.96D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 105 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 3.85D-07 5.76D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 24 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 4.59D-11 9.36D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 1.19D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 588 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 500.083 0.002 241.523 20.522 6.789 125.733 936.539 36.612 644.335 59.799 17.588 230.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4561.100S Wed Sep 6 03:46:18 2017 -100.72000 -18.83948 -18.80738 -18.75487 -18.74001 -14.01792 -10.00251 -10.00022 -9.99347 -9.99044 -9.98951 -9.98337 -9.97962 -9.94834 -9.94753 -9.94692 -9.94486 -9.94031 -9.93559 -9.93358 -9.92556 -9.92376 -9.91913 -9.91883 -9.91433 -9.91241 -9.19899 -7.02485 -7.01097 -7.01061 -1.02036 -0.99031 -0.94558 -0.93426 -0.86273 -0.83297 -0.79843 -0.78923 -0.78241 -0.73715 -0.71980 -0.70620 -0.69137 -0.69005 -0.67931 -0.62884 -0.60828 -0.59659 -0.59322 -0.56402 -0.55687 -0.53674 -0.52294 -0.52017 -0.50624 -0.48025 -0.47292 -0.46568 -0.45877 -0.44724 -0.43515 -0.43201 -0.42013 -0.41800 -0.41335 -0.40641 -0.39564 -0.38612 -0.38473 -0.37945 -0.37554 -0.36883 -0.36362 -0.36332 -0.35420 -0.35148 -0.34704 -0.33667 -0.32301 -0.32211 -0.31966 -0.30918 -0.30572 -0.29706 -0.28550 -0.26737 -0.26245 -0.24759 -0.23781 -0.23387 -0.22761 -0.21499 -0.19077 -0.18460 -0.12694 -0.08118 -0.07650 -0.07032 -0.05337 -0.03400 -0.03094 0.00796 0.01463 0.01858 0.02982 0.05968 0.07473 0.08763 0.09087 0.10302 0.10483 0.11942 0.12100 0.12537 0.12930 0.13294 0.14130 0.14797 0.15188 0.15799 0.16277 0.16984 0.18311 0.18739 0.19518 0.19738 0.20428 0.20569 0.20869 0.21762 0.22436 0.23574 0.24334 0.24881 0.26060 0.26659 0.27097 0.27193 0.27555 0.28131 0.28432 0.28971 0.29474 0.29901 0.30193 0.31020 0.31458 0.32038 0.32464 0.33004 0.33086 0.33896 0.34403 0.34751 0.35146 0.35550 0.35622 0.35850 0.36625 0.36655 0.37135 0.37492 0.37628 0.38084 0.38269 0.38823 0.38881 0.39452 0.39996 0.40293 0.40948 0.41666 0.41731 0.42675 0.43971 0.44626 0.45333 0.45845 0.46304 0.47889 0.48642 0.48857 0.49460 0.50240 0.51285 0.51831 0.52354 0.54002 0.55662 0.56362 0.56907 0.57285 0.58488 0.59399 0.59545 0.60562 0.61277 0.61871 0.63441 0.63958 0.64264 0.66341 0.66771 0.67232 0.67982 0.68639 0.71228 0.72780 0.73544 0.75039 0.76384 0.76574 0.77034 0.80181 0.82776 0.83854 0.84092 0.84402 0.85766 0.86444 0.87093 0.87990 0.90021 0.91337 0.92232 0.93243 0.93548 0.94771 0.97097 0.97656 0.98479 1.00107 1.01649 1.02798 1.03369 1.05401 1.06037 1.08774 1.09325 1.11900 1.12718 1.14343 1.15333 1.16470 1.17543 1.18919 1.20670 1.22542 1.24100 1.25308 1.26871 1.30118 1.31145 1.33869 1.36374 1.42065 1.47784 1.49704 1.66492 1.72541 1.75000 1.79665 5.85848 5.88914 5.89315 8.78622 22.21551 22.25373 22.43302 22.46590 22.50593 22.53648 22.55282 22.57486 22.58308 22.58874 22.62076 22.63991 22.66209 22.70498 22.70713 22.72542 22.73118 22.73347 22.78401 22.78986 31.49717 41.50483 41.54383 41.55255 41.58031 217.68742 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 37 38 Cl O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.040966 -0.327292 -0.361884 -0.302187 -0.176683 -0.646384 0.233004 0.213605 0.271080 0.255664 -0.124671 0.052680 -0.217874 0.126700 0.202763 -0.571044 -0.380039 -0.382298 -0.231809 -0.228288 0.361675 -0.345010 -0.371570 -0.180338 -0.173411 -0.125047 0.261507 0.289764 0.291945 0.236218 0.236349 0.334206 0.388681 0.357100 0.279660 0.268098 0.263042 0.263051 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 22 23 24 25 26 Cl O O O O N C C C C C C C C C C C C C C C C C C C C -0.040966 -0.327292 -0.004784 -0.302187 -0.176683 0.076503 0.233004 0.213605 0.271080 0.255664 -0.124671 0.052680 -0.217874 0.126700 0.202763 -0.309537 -0.090275 -0.090354 0.004410 0.008062 0.361675 -0.065349 -0.103471 0.082704 0.089641 -0.125047 0.00000 -1.27197085e+00 -6.15168645e-01 -1.16267890e-01 5.00083252e+02 2.30516275e-03 2.41523242e+02 2.05218524e+01 6.78946118e+00 1.25732887e+02 -3.5665 -2.2125 -0.0014 0.0007 0.0010 3.4360 13.0785 26.7887 41.2165 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0625 26.7867 41.2036 42.7283 66.7163 106.7602 113.0876 137.2784 160.5734 161.9082 198.9733 207.8705 242.3031 271.8284 289.8906 300.1860 330.3941 352.9171 359.0824 374.9051 385.1068 389.3515 413.5972 415.1809 422.0433 435.0103 443.1790 452.6085 486.2395 493.8908 503.6910 520.0180 559.9729 588.4161 609.4982 625.1874 630.9831 646.3667 676.7643 686.5447 700.1978 720.2953 731.7802 743.3365 792.9510 811.3321 816.6278 821.8799 829.5481 832.4596 844.9583 864.5771 879.3438 924.8252 936.4289 946.7219 960.9218 990.8036 996.8568 998.0257 1014.2747 1030.8274 1068.3581 1080.2950 1093.3695 1101.7384 1137.2865 1159.3375 1167.4675 1170.8257 1185.1321 1197.2475 1243.1062 1265.6420 1283.5487 1286.0703 1312.5619 1344.0002 1367.7883 1388.4679 1396.7076 1398.4747 1411.5946 1443.2150 1450.5163 1465.9579 1470.5564 1519.3346 1536.3599 1549.9542 1571.8407 1587.0959 1593.3640 1599.0635 1610.7992 1631.1894 3131.0902 3133.3816 3150.3225 3157.7349 3163.3588 3164.2726 3171.4942 3177.7668 3183.1767 3295.8474 3526.7244 3624.0605 8.3014 7.1019 7.4480 5.4510 7.2412 5.4775 7.8371 6.4055 8.8666 8.1165 6.7350 6.2270 6.7826 5.1860 6.6704 6.4676 5.3249 8.6668 1.1812 6.8325 8.5575 7.4865 3.0543 7.4889 3.5623 6.0357 7.2978 6.0918 5.8320 4.2380 3.5364 6.0388 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