Gaussian 09 GINC-KIMIK2033 CBGUSER 000188880 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.22089999999992 0 1 AuxInfo=1/0/N:17,8,9,7,16,15,13,14,11,12,5,4,6,10,3,2,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.1/rA:38SO1NCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s1s2s3;s6;s6;s11;s12;s13s14;s1;s16;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8379.inp" -scrdir="/scratch/" chk=000188880.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188880 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 32 16 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 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 10 16 10 4 5 10 6 7 18 8 9 19 11 12 20 21 22 23 24 25 26 27 28 13 29 14 30 15 31 15 32 33 17 34 35 36 37 38 1.8182 1.8307 1.2129 1.4984 1.5118 1.3775 1.5247 1.5316 1.13 1.5311 1.5303 1.1229 1.4059 1.3998 1.0965 1.099 1.0957 1.0945 1.1023 1.0945 1.0943 1.1014 1.0963 1.3957 1.0907 1.3996 1.0886 1.3996 1.089 1.3968 1.0888 1.0882 1.5103 1.1143 1.1058 1.0983 1.0996 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 10 4 4 5 3 3 3 6 6 7 3 3 3 8 8 9 4 4 11 4 4 4 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 1 1 2 6 6 13 6 6 14 11 11 15 12 12 15 13 13 14 1 1 1 17 17 34 16 16 16 36 36 37 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 5 10 10 6 7 18 7 18 18 8 9 19 9 19 19 11 12 12 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 3 3 13 29 29 14 30 30 15 31 31 15 32 32 14 33 33 17 34 35 34 35 35 36 37 38 37 38 38 101.4015 117.4498 123.4781 118.9661 109.05 109.7975 109.8939 114.598 105.849 107.5209 110.2197 109.7352 107.0362 111.7539 108.9135 109.0557 117.8667 122.799 119.3279 111.0716 110.7095 112.7486 107.223 108.0169 106.8158 111.0675 111.2735 111.9761 107.1055 108.0774 107.1121 111.1723 111.3635 111.5251 107.3223 107.911 107.3407 118.633 115.1991 126.1679 120.3488 119.8446 119.8061 120.19 120.6984 119.1115 120.1127 119.9076 119.9797 120.2985 119.7077 119.9938 119.7213 120.0802 120.1985 108.0926 109.3457 107.8917 111.9325 112.2992 107.181 112.5767 112.0841 110.8185 107.1271 107.0263 106.8875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 3 3 7 7 18 18 3 3 3 6 6 6 18 18 18 3 3 3 9 9 9 19 19 19 3 3 3 8 8 8 19 19 19 4 4 12 12 4 4 11 11 6 6 29 29 6 6 30 30 11 11 31 31 12 12 32 32 1 1 1 34 34 34 35 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 10 10 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 3 17 34 35 6 7 18 6 7 18 8 9 19 8 9 19 1 2 1 2 11 12 11 12 11 12 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 36 37 38 36 37 38 36 37 38 2.8003 -177.1146 -128.8903 -6.8064 109.4457 -52.0061 74.3163 -167.6146 131.7807 -101.8969 16.1723 -118.1261 118.3874 0.1773 58.2639 -65.2225 176.5673 1.124 -178.7835 -175.035 5.0576 -68.1254 112.7973 168.3591 -10.7181 50.0551 -129.0221 179.0648 60.0593 -59.5373 -57.8208 -176.8263 63.5771 59.5339 -59.4717 -179.0682 176.1502 -64.6252 55.2173 -61.5456 57.679 177.5215 59.0057 178.2303 -61.9272 -178.011 62.3614 -57.5273 59.4077 -60.2199 179.8914 -61.0605 179.3119 59.4231 -178.9383 1.3393 0.172 -179.5503 178.7194 -1.2116 -0.3449 179.7241 0.0819 -179.9979 179.8044 -0.2754 0.2659 -179.7794 -179.802 0.1527 -0.1634 179.8359 179.9164 -0.0843 -0.0098 179.9908 -179.9644 0.0363 -59.2067 61.6493 -179.032 -179.6868 -58.8308 60.4878 59.6951 -179.4489 -60.1302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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= 11026 NPrTT= 54375 LenC2= 10053 LenP2D= 32004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.09D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00235 0.00353 0.00361 0.00369 0.00468 0.00599 0.00973 0.01091 0.01473 0.01491 0.02038 0.02073 0.02089 0.02102 0.02109 0.02115 0.02118 0.02126 0.02217 0.03855 0.04007 0.04589 0.04887 0.05112 0.05366 0.05431 0.05450 0.05549 0.05626 0.05680 0.05681 0.05745 0.05822 0.05846 0.06148 0.06576 0.11780 0.12742 0.14566 0.15720 0.15854 0.15975 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16017 0.16023 0.16032 0.16052 0.16136 0.17544 0.18250 0.18498 0.18996 0.20592 0.21605 0.21989 0.22005 0.22706 0.23462 0.24414 0.25031 0.25333 0.25654 0.29199 0.29304 0.29528 0.30031 0.30687 0.31142 0.31404 0.31809 0.32301 0.32643 0.33018 0.33492 0.33601 0.33768 0.33779 0.33820 0.33974 0.34084 0.34145 0.34188 0.34303 0.34330 0.34421 0.34750 0.34936 0.34960 0.34998 0.35039 0.40316 0.41518 0.41942 0.45290 0.45753 0.45885 0.46525 0.46693 0.55545 0.85544 RFO step: Lambda=-3.33238977D-08. 1 2 0.00110104 0.00000080 0.00000055 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 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.61287 3.58176 2.38417 2.83402 2.85069 2.60019 2.90745 2.91625 2.08890 2.92185 2.92079 2.09069 2.68430 2.67522 2.08743 2.08475 2.08765 2.08932 2.08245 2.08740 2.08929 2.08216 2.08581 2.66474 2.07340 2.67451 2.06954 2.67594 2.07081 2.66820 2.07105 2.07065 2.89895 2.08387 2.08395 2.08648 2.08507 2.09286 1.69586 2.04676 2.15569 2.08008 1.92768 1.93364 1.85603 2.01089 1.86144 1.86507 1.95292 1.95209 1.82018 1.95998 1.89384 1.87685 2.06659 2.14580 2.07075 1.92712 1.90961 1.96247 1.88876 1.88698 1.88704 1.91123 1.93026 1.94132 1.89417 1.88947 1.89633 1.90937 1.93347 1.93151 1.89481 1.88976 1.90401 2.09012 2.01109 2.18193 2.10915 2.07912 2.09492 2.10599 2.09764 2.07954 2.09600 2.09234 2.09484 2.09862 2.09026 2.09430 2.08584 2.09842 2.09892 1.96298 1.83950 1.82534 1.94322 1.96716 1.91809 1.94889 1.92794 1.91870 1.89433 1.88775 1.88457 -0.08795 3.06417 -1.58425 0.53611 2.55853 -1.05048 1.19914 -3.06361 2.13039 -1.90317 0.11725 -1.98449 2.08228 0.05914 1.11959 -1.09681 -3.11996 -0.06357 3.08919 3.11801 -0.01242 -1.08842 2.06344 2.98761 -0.14371 0.92131 -2.21001 3.08038 1.00338 -1.09369 -0.99870 -3.07571 1.11041 1.06558 -1.01143 -3.10849 3.03713 -1.15945 0.94944 -1.03391 1.05269 -3.12160 1.03835 3.12495 -1.04935 -3.04285 1.15211 -0.96208 1.02775 -1.06048 3.10852 -1.05448 3.14049 1.02630 -3.13475 0.00462 -0.00298 3.13639 3.13707 0.00172 0.00577 -3.12958 -0.00215 3.13655 -3.14151 -0.00281 -0.00344 3.14058 3.13197 -0.00720 0.00453 -3.14127 -3.13416 0.00322 -0.00176 -3.13914 3.13740 0.00002 -1.01175 1.09811 -3.10704 -3.07185 -0.96199 1.11604 1.04663 -3.12670 -1.04867 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00005 -0.00005 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 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 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00005 0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 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 0.00003 -0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 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0.00008 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00010 -0.00007 -0.00019 -0.00013 0.00011 0.00017 0.00002 0.00003 0.00004 -0.00005 0.00002 -0.00006 -0.00039 -0.00039 0.00219 0.00205 0.00213 0.00032 0.00026 0.00021 -0.00028 -0.00034 -0.00038 -0.00023 -0.00042 -0.00032 0.00033 0.00015 0.00025 0.00012 0.00012 -0.00049 -0.00048 -0.00047 -0.00064 -0.00037 -0.00054 -0.00039 -0.00055 0.00022 0.00025 0.00024 0.00013 0.00016 0.00014 0.00021 0.00024 0.00023 -0.00014 -0.00014 -0.00018 0.00005 0.00006 0.00001 -0.00007 -0.00007 -0.00011 0.00015 0.00017 0.00022 -0.00005 -0.00004 0.00001 0.00007 0.00008 0.00013 -0.00015 -0.00014 0.00001 0.00002 0.00015 0.00013 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00009 -0.00012 -0.00015 0.00003 -0.00001 -0.00003 -0.00019 -0.00022 -0.00025 3.61275 3.58186 2.38415 2.83408 2.85070 2.60018 2.90746 2.91622 2.08888 2.92187 2.92084 2.09066 2.68430 2.67521 2.08744 2.08475 2.08764 2.08932 2.08244 2.08740 2.08928 2.08216 2.08582 2.66476 2.07340 2.67451 2.06954 2.67594 2.07081 2.66821 2.07105 2.07065 2.89886 2.08387 2.08392 2.08649 2.08508 2.09288 1.69573 2.04659 2.15574 2.08022 1.92763 1.93359 1.85608 2.01089 1.86153 1.86503 1.95300 1.95215 1.82013 1.96003 1.89377 1.87676 2.06657 2.14580 2.07077 1.92710 1.90963 1.96255 1.88874 1.88696 1.88700 1.91128 1.93025 1.94134 1.89415 1.88946 1.89629 1.90944 1.93343 1.93152 1.89479 1.88977 1.90399 2.09002 2.01111 2.18200 2.10914 2.07913 2.09492 2.10598 2.09764 2.07955 2.09600 2.09234 2.09484 2.09862 2.09027 2.09429 2.08585 2.09842 2.09891 1.96307 1.83943 1.82515 1.94309 1.96726 1.91827 1.94891 1.92797 1.91875 1.89428 1.88777 1.88451 -0.08834 3.06378 -1.58206 0.53816 2.56066 -1.05016 1.19940 -3.06340 2.13011 -1.90351 0.11687 -1.98473 2.08186 0.05882 1.11993 -1.09667 -3.11971 -0.06346 3.08930 3.11752 -0.01290 -1.08889 2.06280 2.98724 -0.14425 0.92092 -2.21057 3.08060 1.00363 -1.09345 -0.99858 -3.07555 1.11055 1.06579 -1.01119 -3.10827 3.03699 -1.15958 0.94926 -1.03386 1.05275 -3.12159 1.03827 3.12488 -1.04946 -3.04269 1.15228 -0.96186 1.02770 -1.06051 3.10853 -1.05441 3.14057 1.02643 -3.13490 0.00448 -0.00297 3.13642 3.13722 0.00185 0.00575 -3.12962 -0.00215 3.13656 -3.14151 -0.00280 -0.00343 3.14059 3.13200 -0.00717 0.00452 -3.14127 -3.13419 0.00321 -0.00176 -3.13915 3.13740 0.00001 -1.01183 1.09799 -3.10719 -3.07182 -0.96199 1.11601 1.04644 -3.12692 -1.04892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.006153 0.001101 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.825789e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 10 16 10 4 5 10 6 7 18 8 9 19 11 12 20 21 22 23 24 25 26 27 28 13 29 14 30 15 31 15 32 33 17 34 35 36 37 38 1.9118 1.8954 1.2616 1.4997 1.5085 1.376 1.5386 1.5432 1.1054 1.5462 1.5456 1.1063 1.4205 1.4157 1.1046 1.1032 1.1047 1.1056 1.102 1.1046 1.1056 1.1018 1.1038 1.4101 1.0972 1.4153 1.0952 1.416 1.0958 1.412 1.096 1.0957 1.5341 1.1027 1.1028 1.1041 1.1034 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 10 4 4 5 3 3 3 6 6 7 3 3 3 8 8 9 4 4 11 4 4 4 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 1 1 2 6 6 13 6 6 14 11 11 15 12 12 15 13 13 14 1 1 1 17 17 34 16 16 16 36 36 37 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 5 10 10 6 7 18 7 18 18 8 9 19 9 19 19 11 12 12 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 3 3 13 29 29 14 30 30 15 31 31 15 32 32 14 33 33 17 34 35 34 35 35 36 37 38 37 38 38 97.1653 117.2707 123.5119 119.1799 110.4478 110.7892 106.3428 115.2153 106.6528 106.8606 111.8942 111.8466 104.2887 112.2985 108.5093 107.5356 118.4071 122.9453 118.645 110.416 109.4127 112.4412 108.2179 108.1159 108.1196 109.5052 110.5957 111.2292 108.5277 108.2588 108.6514 109.3991 110.7798 110.6674 108.5648 108.2752 109.0919 119.755 115.2267 125.0153 120.8455 119.1245 120.0298 120.6643 120.186 119.1488 120.092 119.8821 120.0257 120.2423 119.763 119.9945 119.5099 120.2304 120.2592 112.4702 105.3955 104.584 111.3382 112.7099 109.8987 111.663 110.4629 109.9335 108.5371 108.1602 107.978 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 10 10 10 5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 3 3 7 7 18 18 3 3 3 6 6 6 18 18 18 3 3 3 9 9 9 19 19 19 3 3 3 8 8 8 19 19 19 4 4 12 12 4 4 11 11 6 6 29 29 6 6 30 30 11 11 31 31 12 12 32 32 1 1 1 34 34 34 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 10 10 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 3 17 34 35 6 7 18 6 7 18 8 9 19 8 9 19 1 2 1 2 11 12 11 12 11 12 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 36 37 38 36 37 38 36 37 -5.0394 175.5641 -90.7708 30.7169 146.5928 -60.1883 68.7059 -175.5322 122.0621 -109.0437 6.7182 -113.7032 119.3061 3.3882 64.1479 -62.8429 -178.7607 -3.6424 176.9973 178.6486 -0.7117 -62.3621 118.2262 171.1776 -8.234 52.7871 -126.6245 176.4927 57.4892 -62.6638 -57.2214 -176.2249 63.622 61.053 -57.9504 -178.1035 174.0148 -66.4315 54.3989 -59.2388 60.3149 -178.8547 59.4928 179.0465 -60.1232 -174.3424 66.0112 -55.1229 58.8857 -60.7608 178.1051 -60.417 179.9365 58.8024 -179.6081 0.2648 -0.1707 179.7022 179.7406 0.0984 0.3303 -179.3119 -0.1233 179.7109 -179.9951 -0.1609 -0.1973 179.9418 179.4486 -0.4123 0.2596 -179.9816 -179.5744 0.1844 -0.101 -179.8597 179.7596 0.0009 -57.9688 62.9172 -178.0205 -176.0038 -55.1178 63.9444 59.9673 -179.1466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.22089999999992 AuxInfo=1/0/N:17,8,9,7,16,15,13,14,11,12,5,4,6,10,3,2,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.1/rA:38SO1NCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s1s2s3;s6;s6;s11;s12;s13s14;s1;s16;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.624986 0.000000 2.708548 2.310963 0.000000 3.004437 3.673263 1.498370 0.000000 4.136237 2.848030 1.511825 2.572777 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4.983169 4.426314 4.859557 2.439226 0.000000 5.506984 6.013755 4.381889 3.852511 4.735483 2.461746 5.059342 6.271081 4.570707 5.154490 1.410122 2.822299 0.000000 6.557629 6.929115 4.775586 3.890826 4.789533 2.459841 4.391486 6.098026 5.104857 5.972885 2.818578 1.415289 2.443050 0.000000 6.576890 6.990672 5.095712 4.386151 5.209259 2.848431 5.262881 6.669791 5.171832 6.100539 2.448670 2.451446 1.416047 1.411952 0.000000 1.895384 2.886161 4.151164 4.817251 5.328786 5.895653 5.667603 5.653428 5.690726 2.855105 5.783088 7.260267 7.055509 8.314271 8.231032 0.000000 2.858044 3.518753 4.840777 5.498295 5.921317 6.798794 5.984165 5.871877 6.509590 3.616565 6.939855 8.072128 8.284044 9.258197 9.356683 1.534056 0.000000 2.340912 3.836720 2.098554 1.105398 3.466792 2.136307 2.143121 4.438927 4.421725 2.575123 2.736532 3.305429 4.082632 4.487705 4.802734 4.219838 4.957904 0.000000 4.857007 3.904511 2.079293 2.483482 1.106347 2.621184 2.835722 2.168123 2.154849 3.344018 3.496934 2.927981 4.383580 3.943867 4.572973 6.190522 6.789095 3.551691 0.000000 4.572793 5.568599 3.462748 2.188832 4.169008 2.850613 1.104621 4.753860 5.507096 4.428106 4.148811 2.935178 5.164917 4.254125 5.213144 6.331245 6.655126 2.487854 3.703710 0.000000 3.733444 4.352235 2.728455 2.174917 3.502544 3.534320 1.103200 3.650093 4.978862 3.381455 4.701699 4.069881 5.964019 5.482653 6.294781 5.199154 5.261479 2.451256 3.463852 1.788629 0.000000 4.864623 4.889562 2.815961 2.214396 2.901569 2.929782 1.104737 3.234530 4.349255 3.995282 4.298245 2.944095 5.321205 4.302795 5.327573 6.423975 6.699886 3.089433 2.334488 1.788721 1.787612 0.000000 5.942443 3.991034 3.476589 4.465129 2.180511 5.046162 4.440874 1.105621 2.804564 4.126806 5.805886 5.375527 6.721670 6.353290 6.967983 6.693387 6.909345 5.386365 2.492781 5.462103 4.528980 3.780947 0.000000 4.678060 2.458611 2.846114 4.157362 2.191749 5.098009 4.374724 1.101984 2.828394 2.895896 5.682681 5.845720 6.819583 6.957478 7.391542 5.095024 5.225338 4.794040 3.090356 5.478647 4.157367 4.130269 1.791948 0.000000 4.896356 3.584661 2.763120 3.510169 2.201743 4.534181 3.129894 1.104602 3.530374 3.385809 5.516811 4.989073 6.662267 6.233410 6.975675 5.785047 5.802442 4.295498 2.522407 4.172727 2.922529 2.656100 1.791038 1.792510 0.000000 5.917228 3.977995 3.475020 4.502665 2.178638 4.422729 5.213616 2.799951 1.105603 4.115415 4.592363 4.863499 5.163373 5.404493 5.544717 6.722932 7.459632 5.372797 2.481833 6.134365 5.661299 4.776189 2.582180 3.164185 3.808741 0.000000 4.643410 2.442420 2.843992 4.195675 2.193479 4.461032 5.173167 2.834524 1.101833 2.880395 4.394967 5.362203 5.240996 6.075713 6.026467 5.135086 5.951839 4.774743 3.082191 6.161571 5.394063 5.076932 3.177054 2.649437 3.850441 1.792228 0.000000 4.850462 3.573642 2.757904 3.581305 2.193504 3.233614 4.725464 3.525034 1.103761 3.369640 2.997814 3.980566 3.592783 4.445329 4.280814 5.855270 6.871974 4.261061 2.489368 5.520378 5.292754 4.621497 3.805869 3.844558 4.371820 1.790528 1.796635 0.000000 3.413416 4.154030 2.911748 2.715292 3.778450 2.176852 4.230261 5.225205 3.767919 3.257882 1.097196 3.431786 2.177352 3.915771 3.443220 4.882301 6.149790 2.616422 3.902509 4.598113 4.825388 4.768757 5.951041 5.505853 5.607528 4.715821 4.095309 3.016636 0.000000 5.855779 6.204361 3.873851 2.824131 3.915993 2.182324 2.599657 4.866850 4.851099 5.190559 3.437764 1.095151 3.917320 2.170783 3.436681 7.640612 8.269219 3.616540 2.973215 2.437942 3.687345 2.327131 5.201504 5.822774 4.668735 5.189565 5.808230 4.625762 4.344091 0.000000 5.889694 6.405760 5.087353 4.716896 5.471796 3.451591 6.029069 7.017485 5.069671 5.654002 2.174630 3.918101 1.095827 3.437528 2.181508 7.269837 8.612018 4.810558 5.258180 6.159806 6.869885 6.341936 7.470775 7.455085 7.499077 5.670245 5.591682 4.009290 2.505175 5.013118 0.000000 7.565183 7.879514 5.681610 4.771948 5.552926 3.448839 5.011573 6.738605 5.905107 6.939182 3.914516 2.178098 3.438092 1.095950 2.177588 9.341093 10.225089 5.414467 4.595228 4.762668 6.114401 4.772246 6.871010 7.676344 6.809722 6.054300 6.931302 5.314616 5.011704 2.492773 4.346030 0.000000 7.592908 7.973781 6.154945 5.481808 6.187522 3.944174 6.329940 7.640431 6.006675 7.132182 3.442283 3.445441 2.183635 2.180254 1.095743 9.206880 10.381198 5.874105 5.535152 6.230882 7.374425 6.349824 7.858850 8.365491 7.987149 6.274901 6.852939 5.067517 4.349419 4.340717 2.516073 2.511997 0.000000 2.432750 2.291442 4.039513 4.986367 4.992340 5.952779 5.953135 5.303816 5.101525 2.673847 5.741051 7.322333 6.955509 8.313090 8.159225 1.102736 2.190993 4.582973 5.954632 6.735950 5.575015 6.572474 6.263651 4.635159 5.630881 6.089491 4.392745 5.312893 4.814343 7.758501 7.111145 9.350178 9.103751 0.000000 2.420994 3.845729 4.961032 5.457775 6.208692 6.393537 6.397036 6.671353 6.471978 3.732662 6.103971 7.783253 7.284114 8.744574 8.532194 1.102777 2.208093 4.714877 7.019627 6.943181 5.990735 7.233778 7.707940 6.148086 6.817476 7.533097 5.921105 6.490502 5.126208 8.247529 7.371222 9.796517 9.455328 1.805531 0.000000 3.053206 4.340119 5.242589 5.624994 6.444663 6.968445 5.949927 6.422565 7.198004 4.171029 7.197523 8.190119 8.552369 9.408250 9.573490 2.196115 1.104120 4.957339 7.199132 6.470504 5.157510 6.763056 7.492290 5.902749 6.189466 8.168754 6.760458 7.509714 6.464047 8.323077 8.926363 10.344911 10.609056 3.114480 2.578259 0.000000 3.078891 3.064563 4.416725 5.209234 5.318921 6.593503 5.530809 5.038737 6.010715 3.284729 6.901759 7.786673 8.278046 9.033581 9.254710 2.180424 1.103372 4.867270 6.204917 6.306765 4.742159 6.113228 6.044056 4.351957 4.919419 6.877365 5.477535 6.525725 6.219933 7.882896 8.706266 9.952268 10.305299 2.509274 3.115772 1.791960 0.000000 3.839972 4.176413 5.796216 6.551416 6.780518 7.813484 7.067373 6.649792 7.229875 4.507535 7.867972 9.109641 9.177881 10.267256 10.302869 2.176770 1.107496 6.024789 7.710692 7.758596 6.335256 7.746312 7.634025 5.882534 6.647965 8.144449 6.548721 7.619090 7.017428 9.333103 9.428958 11.250379 11.305933 2.559103 2.554554 1.791052 1.788382 0.000000 0.6624750 0.2545142 0.2285407 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= 215 215 215 215 216 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= 11026 NPrTT= 54375 LenC2= 10074 LenP2D= 31963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.49D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1072.70697468234 -1072.55497661689 0.151998065447 -1072.94366463836 -0.388688021462 -1072.95656345668 -0.012898818320 -1073.07395673632 -0.117393279646 -1073.13713964882 -0.063182912492 -1073.13863483789 -0.001495189078 -1073.13925228320 -0.000617445306 -1073.13927974941 -0.000027466207 -1073.13944605806 -0.000166308649 -1073.13944400343 0.000002054625 -1073.13944675929 -0.000002755865 -1073.13944676643 -0.000000007135 -1073.13944682822 -0.000000061789 -1073.13944683211 -0.000000003892 -1073.13944683223 -0.000000000116 -1073.13944683223 -0.000000000007 -1073.13944683 17 1.069307676725e+03 -5.272377694905e+03 1.751925092160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.60777711e-01 7.38852115e-03 3.62280090e-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 16 8 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 1 1 1 1 1 1 -0.014485499 0.025855036 0.021521903 0.039218002 -0.046219912 -0.049358443 -0.005301415 0.002158411 0.003017973 0.005025185 0.005464096 0.002542799 -0.000357539 0.003549863 0.003120947 0.009078051 0.002385783 0.004237211 0.003220472 0.000856265 0.005862676 0.007952416 -0.004694299 -0.000298913 0.000802563 0.001751057 -0.008836088 -0.039754954 0.022187067 0.031269031 0.004040173 0.002587139 -0.003062788 -0.000965762 -0.003684543 0.005597122 0.000226583 0.005924735 -0.008732925 -0.008346871 -0.004501319 0.004118689 -0.009653748 0.001453223 -0.004030481 0.009880929 -0.003306839 -0.019195156 0.014795653 0.001519491 0.007602631 -0.000791525 -0.014913861 -0.004313010 0.010196605 0.003919565 -0.003971925 -0.003768751 0.003172917 0.003242770 0.003805105 0.001005480 -0.000860511 -0.003170249 -0.005302317 -0.001338057 -0.005220007 -0.005525868 -0.001809502 -0.000694714 0.001467147 -0.001186919 -0.000929668 0.000606551 0.007244188 -0.003999568 -0.006841267 -0.000616688 0.001763529 -0.000567116 0.001931058 -0.004197096 0.003501730 0.000191702 0.003908264 0.001367630 -0.000635948 0.000803828 -0.001605343 0.003822477 -0.000432751 0.002767034 -0.003829061 -0.004148697 -0.001902157 0.001841155 -0.004683548 0.000874169 -0.001996428 -0.005078329 0.003370399 0.005417966 0.000422485 -0.000469201 0.001916587 -0.001648030 0.003953638 0.001859539 -0.001854724 -0.003199328 0.000855316 0.004343601 0.001034942 -0.003140898 0.049358443 0.010696571 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.15418251323 -1073.15419863533 -0.000016122106 -1073.15419864730 -0.000000011970 -1073.15419866495 -0.000000017646 -1073.15419867177 -0.000000006820 -1073.15419867335 -0.000000001579 -1073.15419867343 -0.000000000079 -1073.15419867346 -0.000000000032 -1073.15419867 8 1.068498272788e+03 -5.246136644715e+03 1.739274392751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74106 1.22732 0.97820 1.00771 1.07315 0.86022 1.79412 1.79487 1.80587 0.21180 0.21178 0.21021 0.64038 0.64784 0.78781 0.52989 0.56237 0.84872 1.13251 0.85918 0.96942 0.87397 1.14577 1.17031 1.06507 0.34222 0.35561 0.34026 1.15924 0.83102 0.81872 0.71667 0.98806 0.98570 1.08798 0.10167 0.13243 0.28898 1.17435 0.81397 0.72937 0.63387 0.85470 0.90429 0.83410 0.06904 0.17115 0.06699 1.17442 0.81411 0.73688 0.55116 0.91108 0.75953 0.89658 0.10902 0.02187 0.04042 1.17441 0.81393 0.75486 0.40374 0.89593 0.81382 0.86893 -0.19965 0.07890 -0.07766 1.17422 0.81429 0.72359 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0.000019063 -0.000056405 0.000005919 -0.000011734 0.000001538 0.000012298 0.000005503 -0.000004108 -0.000000698 0.000003031 0.000006290 0.000007103 -0.000001175 0.000005347 0.000004492 -0.000002125 0.000010863 0.000004476 -0.000004904 0.000001962 -0.000001454 -0.000001454 0.000000087 0.000005683 -0.000001109 0.000006844 -0.000000169 0.000001234 -0.000003369 -0.000000673 -0.000001581 -0.000000579 -0.000004886 0.000005773 -0.000003920 -0.000000384 0.000001713 0.000000434 0.000003425 -0.000001483 0.000005689 -0.000002324 0.000000468 0.000000968 -0.000001771 0.000000876 0.000006213 -0.000003551 0.000000583 0.000005511 -0.000010748 -0.000016681 -0.000003556 -0.000007329 -0.000009890 0.000003595 0.000005120 -0.000005902 0.000008076 0.000004788 -0.000010612 0.000008510 0.000004522 -0.000004584 -0.000006284 230.22089999999992 AuxInfo=1/0/N:17,8,9,7,16,15,13,14,11,12,5,4,6,10,3,2,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.1/rA:38SO1NCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s1s2s3;s6;s6;s11;s12;s13s14;s1;s16;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000188880 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H21NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.22089999999992 0 1 AuxInfo=1/0/N:17,8,9,7,16,15,13,14,11,12,5,4,6,10,3,2,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.1/rA:38SO1NCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s1s2s3;s6;s6;s11;s12;s13s14;s1;s16;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9228.inp" -scrdir="/scratch/" chk=000188880-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 000188880 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 32 16 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 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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| 0.000138 0.000036 0.103249 0.027593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.103603e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.2097551647 220 504 220 68 68 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 0 230.22089999999992 AuxInfo=1/0/N:17,8,9,7,16,15,13,14,11,12,5,4,6,10,3,2,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.1/rA:38SO1NCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s1s2s3;s6;s6;s11;s12;s13s14;s1;s16;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.764255 0.000000 2.791198 2.340347 0.000000 3.058003 3.712712 1.499697 0.000000 4.224163 2.849577 1.508521 2.568638 0.000000 4.131547 4.677044 2.495679 1.538555 3.065662 0.000000 4.005117 4.580997 2.504689 1.543214 3.158230 2.602245 0.000000 4.869600 3.071371 2.530968 3.613586 1.546176 4.429889 3.673378 0.000000 4.840234 3.058814 2.529793 3.658506 1.545618 3.706495 4.571476 2.567708 0.000000 1.911847 1.261649 1.375962 2.533959 2.488555 3.601778 3.515346 3.097348 3.084725 0.000000 4.165764 4.773191 3.066721 2.542497 3.689394 1.420470 3.899349 5.194376 3.797626 3.814220 0.000000 5.474374 5.881225 3.603802 2.596209 3.757824 1.415664 2.978930 4.983170 4.426314 4.859557 2.439226 0.000000 5.506984 6.013755 4.381889 3.852511 4.735483 2.461746 5.059341 6.271081 4.570707 5.154489 1.410122 2.822299 0.000000 6.557629 6.929115 4.775585 3.890826 4.789533 2.459841 4.391486 6.098025 5.104856 5.972884 2.818577 1.415288 2.443050 0.000000 6.576890 6.990672 5.095712 4.386151 5.209260 2.848431 5.262881 6.669791 5.171832 6.100538 2.448670 2.451446 1.416048 1.411952 0.000000 1.895383 2.886161 4.151164 4.817250 5.328785 5.895653 5.667602 5.653427 5.690727 2.855104 5.783088 7.260267 7.055508 8.314270 8.231032 0.000000 2.858045 3.518753 4.840777 5.498295 5.921317 6.798795 5.984165 5.871877 6.509591 3.616566 6.939856 8.072129 8.284044 9.258197 9.356683 1.534056 0.000000 2.340913 3.836720 2.098554 1.105397 3.466792 2.136307 2.143121 4.438927 4.421725 2.575122 2.736531 3.305429 4.082631 4.487704 4.802734 4.219838 4.957905 0.000000 4.857007 3.904511 2.079292 2.483483 1.106346 2.621184 2.835722 2.168123 2.154849 3.344017 3.496934 2.927982 4.383580 3.943866 4.572973 6.190521 6.789094 3.551690 0.000000 4.572794 5.568600 3.462748 2.188832 4.169008 2.850614 1.104620 4.753860 5.507096 4.428106 4.148811 2.935178 5.164917 4.254125 5.213144 6.331244 6.655126 2.487855 3.703710 0.000000 3.733445 4.352235 2.728455 2.174916 3.502544 3.534320 1.103200 3.650093 4.978862 3.381455 4.701699 4.069882 5.964018 5.482653 6.294781 5.199154 5.261480 2.451256 3.463851 1.788629 0.000000 4.864624 4.889562 2.815961 2.214396 2.901569 2.929781 1.104738 3.234530 4.349254 3.995282 4.298244 2.944094 5.321204 4.302794 5.327572 6.423974 6.699886 3.089433 2.334487 1.788721 1.787612 0.000000 5.942444 3.991034 3.476589 4.465130 2.180511 5.046162 4.440875 1.105622 2.804564 4.126806 5.805886 5.375527 6.721670 6.353289 6.967983 6.693386 6.909345 5.386365 2.492781 5.462103 4.528981 3.780947 0.000000 4.678061 2.458611 2.846114 4.157362 2.191749 5.098009 4.374724 1.101983 2.828394 2.895896 5.682681 5.845720 6.819583 6.957477 7.391542 5.095024 5.225339 4.794040 3.090355 5.478647 4.157367 4.130269 1.791948 0.000000 4.896356 3.584661 2.763119 3.510168 2.201743 4.534180 3.129893 1.104602 3.530374 3.385809 5.516811 4.989073 6.662266 6.233410 6.975675 5.785046 5.802442 4.295498 2.522406 4.172726 2.922528 2.656099 1.791039 1.792510 0.000000 5.917229 3.977995 3.475019 4.502665 2.178637 4.422728 5.213616 2.799951 1.105602 4.115415 4.592362 4.863500 5.163372 5.404492 5.544717 6.722931 7.459632 5.372797 2.481833 6.134365 5.661299 4.776188 2.582180 3.164185 3.808742 0.000000 4.643411 2.442420 2.843992 4.195675 2.193479 4.461032 5.173168 2.834524 1.101834 2.880395 4.394967 5.362203 5.240996 6.075712 6.026468 5.135086 5.951839 4.774743 3.082191 6.161571 5.394063 5.076932 3.177054 2.649438 3.850441 1.792228 0.000000 4.850462 3.573642 2.757904 3.581306 2.193504 3.233614 4.725465 3.525034 1.103761 3.369640 2.997814 3.980567 3.592783 4.445329 4.280815 5.855270 6.871974 4.261061 2.489368 5.520378 5.292754 4.621497 3.805869 3.844558 4.371820 1.790527 1.796635 0.000000 3.413416 4.154030 2.911748 2.715293 3.778450 2.176852 4.230262 5.225205 3.767919 3.257881 1.097197 3.431786 2.177351 3.915771 3.443220 4.882300 6.149791 2.616422 3.902509 4.598113 4.825388 4.768757 5.951041 5.505853 5.607527 4.715821 4.095309 3.016636 0.000000 5.855780 6.204361 3.873851 2.824131 3.915993 2.182323 2.599657 4.866850 4.851098 5.190558 3.437763 1.095151 3.917320 2.170783 3.436681 7.640611 8.269219 3.616539 2.973214 2.437942 3.687344 2.327131 5.201504 5.822774 4.668734 5.189565 5.808230 4.625762 4.344091 0.000000 5.889694 6.405760 5.087353 4.716896 5.471796 3.451591 6.029069 7.017485 5.069671 5.654001 2.174631 3.918101 1.095827 3.437528 2.181508 7.269837 8.612018 4.810558 5.258180 6.159806 6.869885 6.341935 7.470775 7.455085 7.499077 5.670245 5.591682 4.009290 2.505175 5.013117 0.000000 7.565184 7.879514 5.681610 4.771949 5.552926 3.448840 5.011574 6.738606 5.905107 6.939182 3.914516 2.178098 3.438093 1.095951 2.177588 9.341093 10.225089 5.414467 4.595229 4.762668 6.114401 4.772246 6.871010 7.676345 6.809722 6.054300 6.931303 5.314617 5.011704 2.492773 4.346031 0.000000 7.592909 7.973781 6.154945 5.481808 6.187523 3.944174 6.329940 7.640432 6.006675 7.132182 3.442283 3.445441 2.183636 2.180254 1.095743 9.206880 10.381199 5.874105 5.535152 6.230883 7.374425 6.349823 7.858850 8.365491 7.987149 6.274900 6.852939 5.067517 4.349419 4.340717 2.516074 2.511998 0.000000 2.432749 2.291442 4.039513 4.986366 4.992340 5.952778 5.953134 5.303816 5.101525 2.673847 5.741051 7.322333 6.955508 8.313089 8.159224 1.102736 2.190993 4.582972 5.954632 6.735950 5.575014 6.572474 6.263651 4.635159 5.630881 6.089491 4.392745 5.312892 4.814343 7.758500 7.111144 9.350178 9.103751 0.000000 2.420994 3.845729 4.961033 5.457775 6.208693 6.393537 6.397036 6.671353 6.471979 3.732663 6.103971 7.783253 7.284113 8.744574 8.532195 1.102777 2.208093 4.714877 7.019627 6.943181 5.990736 7.233778 7.707940 6.148087 6.817476 7.533097 5.921106 6.490502 5.126208 8.247529 7.371222 9.796517 9.455329 1.805531 0.000000 3.053206 4.340119 5.242590 5.624994 6.444663 6.968445 5.949927 6.422564 7.198005 4.171029 7.197523 8.190119 8.552369 9.408250 9.573490 2.196115 1.104120 4.957340 7.199131 6.470505 5.157510 6.763057 7.492290 5.902749 6.189466 8.168754 6.760458 7.509714 6.464048 8.323077 8.926363 10.344911 10.609057 3.114480 2.578259 0.000000 3.078891 3.064563 4.416725 5.209235 5.318922 6.593503 5.530809 5.038736 6.010716 3.284729 6.901759 7.786674 8.278046 9.033580 9.254710 2.180424 1.103372 4.867271 6.204917 6.306765 4.742160 6.113229 6.044056 4.351957 4.919419 6.877365 5.477535 6.525724 6.219933 7.882896 8.706265 9.952268 10.305300 2.509274 3.115772 1.791960 0.000000 3.839972 4.176413 5.796217 6.551416 6.780518 7.813483 7.067373 6.649791 7.229875 4.507535 7.867972 9.109642 9.177881 10.267256 10.302869 2.176771 1.107496 6.024789 7.710692 7.758597 6.335256 7.746312 7.634025 5.882534 6.647965 8.144449 6.548721 7.619089 7.017428 9.333102 9.428958 11.250379 11.305934 2.559103 2.554554 1.791052 1.788382 0.000000 C14H21NOS 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 0 230.22089999999992 AuxInfo=1/0/N:17,8,9,7,16,15,13,14,11,12,5,4,6,10,3,2,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.1/rA:38SO1NCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s1s2s3;s6;s6;s11;s12;s13s14;s1;s16;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6624749 0.2545142 0.2285407 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= 11026 NPrTT= 54375 LenC2= 10074 LenP2D= 31963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.49D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1072.72941327588 -1072.40117021934 0.328243056544 -1072.92968982641 -0.528519607074 -1072.92274773571 0.006942090698 -1073.09287474872 -0.170127013002 -1073.14790090844 -0.055026159720 -1073.15317956822 -0.005278659786 -1073.15414600357 -0.000966435347 -1073.15420949587 -0.000063492306 -1073.15422593696 -0.000016441086 -1073.15418576105 0.000040175913 -1073.15418591776 -0.000000156710 -1073.15418595818 -0.000000040422 -1073.15418624018 -0.000000281998 -1073.15418627918 -0.000000039001 -1073.15418628008 -0.000000000897 -1073.15418628019 -0.000000000112 -1073.15418628025 -0.000000000063 -1073.15418628 18 1.068498499536e+03 -5.246137130062e+03 1.739274689081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908168. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.41D+02 7.31D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 8.63D+01 1.96D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.42D-01 6.66D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 8.97D-05 7.42D-04. 61 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 9.25D-09 8.97D-06. 7 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 8.38D-13 9.70D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 4.11D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 526 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.611 9.528 155.583 2.660 10.660 148.905 385.225 16.963 280.806 27.073 18.909 278.125 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2952.600S 2017-10-25T01:24:44.000+02:00 -88.07810 -18.74298 -14.03545 -10.01105 -9.95492 -9.94311 -9.92152 -9.91840 -9.91226 -9.91153 -9.91144 -9.91115 -9.90829 -9.89744 -9.88363 -9.88054 -9.87652 -7.67924 -5.70209 -5.69742 -5.68928 -0.95526 -0.86188 -0.78223 -0.72578 -0.71818 -0.69884 -0.67991 -0.66315 -0.63623 -0.61406 -0.59193 -0.57026 -0.54833 -0.53322 -0.53015 -0.47769 -0.45958 -0.44929 -0.42189 -0.41302 -0.40880 -0.39965 -0.39213 -0.38591 -0.38071 -0.37696 -0.37120 -0.35589 -0.35094 -0.35028 -0.34323 -0.33596 -0.33356 -0.32987 -0.32375 -0.31306 -0.30644 -0.30331 -0.30005 -0.29864 -0.29472 -0.27398 -0.23185 -0.23010 -0.21157 -0.21080 -0.19682 -0.04830 -0.04316 -0.01442 0.00470 0.01927 0.07081 0.07951 0.09207 0.10230 0.10580 0.10997 0.11425 0.11673 0.12504 0.12808 0.13353 0.13620 0.14278 0.14586 0.14740 0.15692 0.15917 0.16475 0.16800 0.17502 0.17538 0.18393 0.18809 0.19363 0.19613 0.20239 0.20558 0.21099 0.21527 0.22674 0.23603 0.24279 0.25375 0.25974 0.26174 0.27422 0.27506 0.28757 0.28955 0.29318 0.29891 0.30419 0.31208 0.31699 0.32029 0.33744 0.34174 0.34418 0.35435 0.36335 0.37078 0.37314 0.38525 0.38839 0.39070 0.39937 0.40705 0.41346 0.41829 0.42251 0.43223 0.44860 0.45077 0.46077 0.46232 0.48352 0.49212 0.50244 0.51324 0.52959 0.54439 0.56535 0.58164 0.60706 0.61744 0.62186 0.63300 0.63698 0.65939 0.66448 0.69584 0.71449 0.73354 0.75120 0.75747 0.77094 0.79402 0.83598 0.88604 0.90347 0.91125 0.91882 0.92765 0.93969 0.94545 0.95511 0.98331 1.00613 1.01730 1.03634 1.05446 1.06405 1.07239 1.08387 1.09025 1.09357 1.10895 1.11267 1.12613 1.13071 1.13752 1.14860 1.16837 1.17429 1.18788 1.20344 1.23538 1.23999 1.28339 1.31793 1.34640 1.37562 1.46878 1.49070 1.50880 1.72283 5.15697 5.16863 5.29931 7.45563 22.31478 22.40574 22.51965 22.52579 22.53979 22.55434 22.59350 22.62586 22.63413 22.65349 22.66124 22.67989 22.69578 22.77576 31.52273 41.56967 191.70799 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 S O 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 H H H H H H 0.066760 -0.254346 -0.110515 -0.251891 -0.014824 0.472867 -0.723054 -0.700150 -0.699766 -0.033246 -0.375907 -0.410294 -0.236650 -0.239319 -0.237243 -0.588585 -0.621097 0.255818 0.217058 0.228757 0.243566 0.212841 0.209441 0.262510 0.219931 0.206271 0.258340 0.236070 0.255070 0.244753 0.229618 0.225467 0.230126 0.294404 0.246700 0.221189 0.245228 0.214104 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 S O N C C C C C C C C C C C C C C 0.066760 -0.254346 -0.110515 0.003927 0.202234 0.472867 -0.037891 -0.008269 0.000915 -0.033246 -0.120836 -0.165541 -0.007032 -0.013853 -0.007117 -0.047481 0.059424 0.00000 8.20685804e-01 1.08743279e-01 4.70012298e-01 2.35611003e+02 9.52750035e+00 1.55583317e+02 2.65956762e+00 1.06601707e+01 1.48905002e+02 -6.8115 -0.0013 0.0009 0.0016 8.8409 10.7208 21.6500 30.2725 36.6305 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 21.2871 29.9184 36.4240 43.0129 70.2847 75.9381 106.8606 138.8415 171.2371 189.6321 208.2337 220.4812 223.8140 243.6142 253.8644 280.8129 285.9099 288.3862 322.9741 349.1237 387.3380 401.5307 413.5017 453.1376 473.9016 491.4540 520.3415 609.8746 615.5439 617.6738 628.8438 646.9393 705.5905 753.2974 764.3974 775.5899 807.3622 857.4098 892.8795 923.9311 926.0990 944.4180 974.0700 981.0279 983.1033 991.5240 998.5108 1020.7152 1042.5606 1057.5407 1064.5622 1069.3072 1103.0462 1113.1726 1138.7047 1143.0028 1173.7629 1192.3894 1194.2432 1209.9388 1238.3006 1255.9640 1285.7795 1286.8811 1312.8556 1330.7894 1354.1021 1374.3158 1383.2477 1387.1516 1389.6999 1394.6435 1403.5775 1430.7255 1437.6333 1459.4802 1465.6594 1473.2358 1476.4633 1477.2837 1481.1035 1484.2833 1487.9495 1500.0073 1592.9613 1613.2384 1619.7461 2980.3885 2987.5065 2991.0684 2993.2592 3012.7699 3014.5637 3029.4818 3073.6999 3078.7709 3086.1419 3086.6697 3090.0259 3096.7072 3107.5830 3115.5753 3116.0167 3119.5137 3126.7679 3139.8079 3150.9726 3164.7651 4.2088 3.3252 3.2525 4.1057 3.7878 4.4867 3.5046 3.0104 2.9312 3.0439 1.9674 1.4303 1.8174 1.6397 1.5103 2.0108 2.3889 1.1345 3.4323 3.7481 3.6164 2.8230 3.9315 5.7834 3.2779 3.2844 4.2625 5.0350 5.4219 5.9962 7.9605 3.2992 1.7077 1.2005 2.2841 2.8803 2.5319 1.2461 2.5902 1.1985 1.3853 1.4217 2.0071 1.3879 1.7593 5.6428 1.3183 2.2923 1.6075 1.3366 2.2820 2.2833 2.0402 1.9475 2.4906 2.3314 1.0520 1.2038 2.1265 2.1829 2.6976 1.2366 1.2455 1.6427 1.3833 1.3052 1.2302 1.2105 7.6941 1.2807 1.2092 1.2147 1.3991 1.0994 2.1929 1.0436 1.0409 1.0544 1.0491 1.0458 1.0796 1.9774 1.0922 1.0572 6.0691 5.9808 8.2144 1.0373 1.0362 1.0363 1.0369 1.0830 1.0829 1.0591 1.0957 1.0995 1.0990 1.0989 1.1019 1.1000 1.0999 1.0999 1.1054 1.0867 1.0867 1.0919 1.0951 1.1012 0.0011 0.0018 0.0025 0.0045 0.0110 0.0152 0.0236 0.0342 0.0506 0.0645 0.0503 0.0410 0.0536 0.0573 0.0573 0.0934 0.1151 0.0556 0.2109 0.2692 0.3197 0.2682 0.3961 0.6997 0.4337 0.4674 0.6800 1.1034 1.2104 1.3479 1.8547 0.8136 0.5009 0.4014 0.7863 1.0208 0.9724 0.5397 1.2167 0.6028 0.7000 0.7471 1.1220 0.7870 1.0018 3.2685 0.7744 1.4071 1.0295 0.8807 1.5237 1.5382 1.4625 1.4218 1.9027 1.7945 0.8539 1.0084 1.7869 1.8828 2.4372 1.1493 1.2132 1.6028 1.4047 1.3619 1.3290 1.3471 8.6738 1.4520 1.3759 1.3920 1.6239 1.3259 2.6703 1.3097 1.3174 1.3483 1.3474 1.3447 1.3954 2.5667 1.4247 1.4015 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