Gaussian 09 GINC-KIMIK2024 CBGUSER 000256760 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.28509999999983 0 1 AuxInfo=1/0/N:23,20,21,22,16,17,19,18,13,14,10,11,15,12,7,6,9,8,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:38SON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s4;s5;s1;s3s8;s6;s6;s8;s7;s7;s9;s10;s11;s12;s15s18;s16s17;s13;s14;s21s22;s10;s11;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-466.inp" -scrdir="/scratch/" chk=000256760.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 000256760 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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 4 8 4 26 5 9 5 6 7 10 11 13 14 9 12 15 16 24 17 25 18 27 21 28 22 29 19 30 20 31 20 32 19 33 34 35 23 36 23 37 38 1.8538 1.7475 1.4111 0.9902 1.2932 1.4208 1.5319 1.5033 1.4873 1.403 1.4042 1.4044 1.405 1.4066 1.3955 1.4099 1.3975 1.0901 1.3966 1.0933 1.3974 1.0909 1.3966 1.0919 1.3971 1.0917 1.3943 1.0913 1.3985 1.0891 1.3986 1.0889 1.402 1.0895 1.0897 1.0887 1.399 1.0891 1.3984 1.0889 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 1 2 2 5 3 3 4 4 4 10 5 5 13 1 1 9 3 3 8 6 6 16 6 6 17 8 8 18 7 7 21 7 7 22 9 9 19 10 10 20 11 11 20 12 12 19 15 15 18 16 16 17 13 13 23 14 14 23 21 21 22 1 2 3 4 4 4 4 4 4 5 5 5 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 8 26 9 2 5 6 5 6 6 4 7 7 10 11 11 13 14 14 9 12 12 8 15 15 16 24 24 17 25 25 18 27 27 21 28 28 22 29 29 19 30 30 20 31 31 20 32 32 19 33 33 18 34 34 17 35 35 23 36 36 23 37 37 22 38 38 103.4429 111.6099 124.2206 101.9451 109.425 108.6874 112.6595 107.7717 115.4439 126.2208 117.8345 115.9442 120.7048 119.44 119.8464 120.4972 119.6672 119.8326 119.9419 118.9586 121.0863 123.6611 116.9258 119.3283 119.8139 120.8162 119.3695 120.012 119.5651 120.4229 119.1008 120.6807 120.2169 119.8716 120.2407 119.8873 119.9406 119.8505 120.2053 119.5105 119.4313 121.057 120.305 119.6921 120.0029 120.1178 119.8132 120.0687 120.4093 119.7845 119.8057 120.553 119.7326 119.7138 119.9045 120.038 120.0574 120.2314 119.7556 120.013 120.1415 119.8087 120.0492 119.9808 119.9941 120.025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 8 8 8 4 4 26 26 26 9 9 5 5 1 1 2 2 6 6 1 1 2 2 5 5 3 3 4 4 4 4 11 11 4 4 10 10 5 5 14 14 5 5 13 13 1 1 12 12 1 1 9 9 3 3 8 8 6 6 24 24 6 6 25 25 8 8 27 27 7 7 28 28 7 7 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 36 36 14 14 37 37 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 4 4 4 8 8 4 4 4 5 5 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 20 19 19 19 19 23 23 23 23 23 23 23 23 2 5 6 9 12 1 5 6 4 7 8 15 3 7 3 7 3 7 10 11 10 11 10 11 13 14 13 14 16 24 16 24 17 25 17 25 21 28 21 28 22 29 22 29 3 15 3 15 18 27 18 27 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 23 36 23 36 23 37 23 37 18 34 18 34 17 35 17 35 16 35 16 35 15 34 15 34 22 38 22 38 21 38 21 38 -156.3575 -36.8754 90.0081 23.0834 -158.2198 76.7965 -40.377 -168.8909 -2.3814 177.3348 -18.9725 164.4056 31.5306 -148.1903 144.1772 -35.5437 -91.4269 88.8522 -86.088 92.8301 164.1659 -16.916 37.2595 -143.8224 139.6155 -39.7562 -40.6391 139.9892 179.05 -0.7276 0.1363 -179.6413 -179.1491 0.8666 -0.2216 179.7941 -179.6155 0.6067 -0.2449 179.9774 179.8209 0.5096 0.445 -178.8663 3.3697 179.915 -175.2989 1.2464 -179.5433 0.9117 -0.8618 179.5931 176.1261 -3.4725 -0.649 179.7523 0.0047 -179.9083 179.7856 -0.1274 0.1656 179.9629 -179.8502 -0.0529 -0.1143 -179.8392 179.4329 -0.292 -0.0805 179.9043 179.6981 -0.3171 -0.3202 179.9721 178.9887 -0.7191 -0.3085 179.9834 179.2834 -0.4246 -0.0611 -179.947 179.8516 -0.0343 -0.0243 179.8615 -179.8211 0.0647 0.6999 -179.592 -179.5752 0.1329 0.2067 -179.9045 -179.7781 0.1107 -0.0054 -179.8942 179.7016 -0.1872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 228 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= 14878 NPrTT= 75993 LenC2= 13203 LenP2D= 41929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.02D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00595 0.01139 0.01231 0.01530 0.01704 0.01802 0.01883 0.01906 0.02001 0.02052 0.02054 0.02069 0.02081 0.02085 0.02087 0.02091 0.02094 0.02107 0.02108 0.02110 0.02113 0.02114 0.02114 0.02116 0.02119 0.02122 0.02125 0.02126 0.02136 0.02153 0.02183 0.02805 0.07107 0.08192 0.12864 0.14837 0.15822 0.15912 0.15992 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16013 0.16034 0.16049 0.16507 0.18122 0.20713 0.21953 0.21987 0.22003 0.22013 0.22051 0.22622 0.23299 0.23545 0.23707 0.24424 0.24892 0.25379 0.26168 0.27967 0.28619 0.32932 0.34091 0.34444 0.34536 0.34657 0.34676 0.34744 0.34825 0.34853 0.34882 0.34920 0.34925 0.34932 0.34938 0.34953 0.35106 0.39323 0.39736 0.40736 0.41539 0.41645 0.41718 0.41886 0.42747 0.44446 0.44938 0.45136 0.45145 0.45515 0.45673 0.45741 0.45851 0.45947 0.46093 0.46390 0.47301 0.49007 0.49843 0.67328 RFO step: Lambda=-1.23834999D-07. 1 2 0.00128579 0.00000096 0.00000085 0.00000043 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 A66 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 D99 D100 3.73772 3.42841 2.73490 1.87522 2.49264 2.66215 2.92877 2.86947 2.82615 2.67791 2.68364 2.69181 2.69171 2.70040 2.67088 2.68990 2.67068 2.06839 2.66285 2.06689 2.66817 2.07004 2.66766 2.06523 2.66096 2.06779 2.65857 2.06845 2.66896 2.07026 2.67610 2.07068 2.67905 2.06994 2.06922 2.07074 2.67169 2.07036 2.67653 2.07060 2.07091 1.74218 1.90887 2.19272 1.79268 1.87048 1.92066 1.97877 1.88305 2.00601 2.17427 2.04010 2.06812 2.11945 2.07945 2.08414 2.14211 2.06717 2.07291 2.08607 2.09405 2.10218 2.17072 2.04032 2.06943 2.09678 2.10058 2.08579 2.09861 2.07828 2.10626 2.09465 2.09019 2.09812 2.09889 2.09570 2.08850 2.10732 2.06184 2.11400 2.11157 2.04875 2.12281 2.10028 2.08696 2.09594 2.09902 2.08977 2.09439 2.09742 2.08676 2.09898 2.09063 2.09538 2.09710 2.08751 2.09800 2.09768 2.10316 2.08587 2.09416 2.09659 2.09144 2.09516 2.08742 2.09788 2.09789 -2.84781 -0.75872 1.43383 0.45837 -2.72804 1.20938 -0.80282 -3.04512 -0.11608 3.06627 -0.36290 2.85913 0.69454 -2.48843 2.65997 -0.52299 -1.44586 1.65436 -1.74273 1.38029 2.59716 -0.56301 0.37048 -2.78969 2.64455 -0.44857 -0.45885 2.73122 3.11937 -0.03156 -0.00359 3.12865 -3.12563 0.02521 -0.00223 -3.13458 -3.09258 0.03368 0.00038 3.12665 3.10508 -0.02755 0.01001 -3.12262 0.06370 3.12361 -3.03285 0.02706 -3.12418 0.04011 -0.02783 3.13646 3.06270 -0.06791 -0.00330 -3.13391 0.00451 -3.14132 -3.12781 0.00953 0.00717 -3.13711 3.13937 -0.00491 0.00456 -3.12912 3.12336 -0.01032 -0.01084 3.12973 -3.13717 0.00341 -0.00999 3.13216 3.12237 -0.01866 -0.01961 3.13540 3.11053 -0.01764 0.00040 3.13984 -3.13692 0.00251 -0.00625 3.13751 3.13804 -0.00139 0.01906 -3.13596 -3.13050 -0.00234 0.01093 -3.13256 -3.12964 0.01006 -0.00053 -3.14023 3.14050 0.00081 -0.00001 0.00009 0.00004 -0.00002 0.00003 -0.00001 -0.00005 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00007 -0.00002 0.00006 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00006 -0.00005 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00000 0.00005 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00005 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00008 0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00007 0.00003 -0.00016 -0.00003 0.00008 -0.00001 -0.00005 0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00003 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00030 -0.00010 -0.00017 -0.00014 -0.00022 0.00031 -0.00002 -0.00013 0.00017 -0.00008 0.00007 0.00002 0.00030 -0.00027 -0.00003 -0.00004 0.00006 -0.00001 -0.00013 -0.00005 0.00017 0.00002 0.00008 -0.00010 -0.00002 0.00008 -0.00006 0.00004 0.00002 -0.00005 -0.00008 0.00004 0.00004 0.00000 -0.00011 0.00010 -0.00001 -0.00002 0.00003 0.00001 -0.00006 0.00005 0.00004 -0.00003 -0.00001 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00005 0.00002 -0.00004 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00004 -0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00006 0.00005 -0.00078 -0.00096 -0.00069 0.00064 0.00045 0.00274 0.00309 0.00297 -0.00019 -0.00043 -0.00035 -0.00029 0.00092 0.00116 0.00062 0.00086 0.00057 0.00082 -0.00148 -0.00130 -0.00141 -0.00122 -0.00141 -0.00123 -0.00035 -0.00044 -0.00057 -0.00067 0.00002 -0.00004 -0.00017 -0.00022 -0.00005 -0.00016 0.00013 0.00002 -0.00001 -0.00025 0.00008 -0.00016 -0.00003 0.00000 -0.00012 -0.00009 -0.00002 -0.00007 0.00017 0.00012 0.00007 0.00013 -0.00012 -0.00007 -0.00010 -0.00007 -0.00005 -0.00002 0.00010 0.00004 0.00015 0.00010 -0.00002 -0.00003 0.00009 0.00008 0.00005 -0.00001 -0.00001 -0.00006 0.00000 -0.00004 0.00024 0.00020 0.00008 -0.00001 0.00004 -0.00004 -0.00002 -0.00001 -0.00005 -0.00005 0.00001 -0.00009 0.00007 -0.00003 -0.00005 0.00005 -0.00004 0.00006 0.00002 0.00002 0.00008 0.00007 -0.00005 0.00003 -0.00001 0.00007 0.00001 -0.00007 0.00010 0.00002 3.73761 3.42896 2.73501 1.87521 2.49273 2.66217 2.92876 2.86946 2.82611 2.67792 2.68365 2.69188 2.69173 2.70023 2.67084 2.68999 2.67067 2.06834 2.66287 2.06689 2.66819 2.07002 2.66762 2.06526 2.66096 2.06777 2.65852 2.06846 2.66896 2.07026 2.67607 2.07068 2.67907 2.06994 2.06922 2.07073 2.67171 2.07036 2.67652 2.07060 2.07090 1.74188 1.90877 2.19256 1.79254 1.87026 1.92096 1.97875 1.88293 2.00618 2.17419 2.04017 2.06814 2.11975 2.07918 2.08411 2.14207 2.06723 2.07290 2.08595 2.09400 2.10235 2.17074 2.04040 2.06933 2.09677 2.10066 2.08572 2.09865 2.07830 2.10621 2.09457 2.09023 2.09816 2.09889 2.09559 2.08860 2.10731 2.06182 2.11402 2.11159 2.04869 2.12286 2.10032 2.08693 2.09593 2.09901 2.08974 2.09443 2.09739 2.08674 2.09903 2.09065 2.09534 2.09712 2.08749 2.09799 2.09770 2.10316 2.08591 2.09412 2.09659 2.09141 2.09519 2.08743 2.09782 2.09794 -2.84859 -0.75968 1.43314 0.45901 -2.72759 1.21212 -0.79973 -3.04215 -0.11627 3.06585 -0.36325 2.85884 0.69546 -2.48726 2.66059 -0.52213 -1.44529 1.65518 -1.74421 1.37899 2.59575 -0.56423 0.36907 -2.79092 2.64420 -0.44901 -0.45942 2.73055 3.11939 -0.03161 -0.00376 3.12843 -3.12568 0.02505 -0.00210 -3.13455 -3.09259 0.03343 0.00047 3.12649 3.10505 -0.02755 0.00989 -3.12271 0.06369 3.12354 -3.03268 0.02718 -3.12410 0.04024 -0.02795 3.13639 3.06260 -0.06797 -0.00335 -3.13393 0.00461 -3.14128 -3.12766 0.00963 0.00715 -3.13714 3.13945 -0.00483 0.00461 -3.12913 3.12335 -0.01039 -0.01084 3.12969 -3.13692 0.00361 -0.00991 3.13215 3.12241 -0.01871 -0.01963 3.13539 3.11048 -0.01769 0.00041 3.13975 -3.13685 0.00248 -0.00629 3.13756 3.13800 -0.00134 0.01908 -3.13595 -3.13042 -0.00227 0.01088 -3.13253 -3.12965 0.01013 -0.00052 -3.14030 3.14060 0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000016 0.006344 0.001286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.774287e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 4 8 4 26 5 9 5 6 7 10 11 13 14 9 12 15 16 24 17 25 18 27 21 28 22 29 19 30 20 31 20 32 19 33 34 35 23 36 23 37 38 1.9779 1.8142 1.4472 0.9923 1.3191 1.4088 1.5498 1.5185 1.4955 1.4171 1.4201 1.4244 1.4244 1.429 1.4134 1.4234 1.4133 1.0945 1.4091 1.0937 1.4119 1.0954 1.4117 1.0929 1.4081 1.0942 1.4069 1.0946 1.4124 1.0955 1.4161 1.0958 1.4177 1.0954 1.095 1.0958 1.4138 1.0956 1.4164 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 1 1 1 2 2 5 3 3 4 4 4 10 5 5 13 1 1 9 3 3 8 6 6 16 6 6 17 8 8 18 7 7 21 7 7 22 9 9 19 10 10 20 11 11 20 12 12 19 15 15 18 16 16 17 13 13 23 14 14 23 21 21 22 1 2 3 4 4 4 4 4 4 5 5 5 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 8 26 9 2 5 6 5 6 6 4 7 7 10 11 11 13 14 14 9 12 12 8 15 15 16 24 24 17 25 25 18 27 27 21 28 28 22 29 29 19 30 30 20 31 31 20 32 32 19 33 33 18 34 34 17 35 35 23 36 36 23 37 37 22 38 38 99.8197 109.3702 125.6337 102.713 107.1705 110.0455 113.375 107.8911 114.9356 124.5766 116.889 118.4946 121.4353 119.1438 119.4124 122.7341 118.4401 118.769 119.5232 119.9803 120.4462 124.3734 116.9017 118.5695 120.1368 120.3543 119.5067 120.2416 119.0765 120.6797 120.0146 119.7592 120.2134 120.2575 120.0746 119.6621 120.7404 118.1345 121.1231 120.9843 117.3846 121.628 120.3371 119.5738 120.0886 120.2652 119.7351 119.9995 120.1733 119.5625 120.2627 119.7842 120.0565 120.1548 119.6053 120.2066 120.188 120.502 119.5114 119.9866 120.1255 119.8306 120.0439 119.6002 120.1995 120.2003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D99 8 8 8 4 4 26 26 26 9 9 5 5 1 1 2 2 6 6 1 1 2 2 5 5 3 3 4 4 4 4 11 11 4 4 10 10 5 5 14 14 5 5 13 13 1 1 12 12 1 1 9 9 3 3 8 8 6 6 24 24 6 6 25 25 8 8 27 27 7 7 28 28 7 7 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 36 36 14 14 37 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 4 4 4 8 8 4 4 4 5 5 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 20 19 19 19 19 23 23 23 23 23 23 23 2 5 6 9 12 1 5 6 4 7 8 15 3 7 3 7 3 7 10 11 10 11 10 11 13 14 13 14 16 24 16 24 17 25 17 25 21 28 21 28 22 29 22 29 3 15 3 15 18 27 18 27 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 23 36 23 36 23 37 23 37 18 34 18 34 17 35 17 35 16 35 16 35 15 34 15 34 22 38 22 38 21 38 21 -163.1676 -43.4716 82.1523 26.2628 -156.3054 69.2922 -45.998 -174.4723 -6.6511 175.6846 -20.7927 163.8164 39.794 -142.5764 152.4053 -29.965 -82.8418 94.7878 -99.8508 79.0849 148.8063 -32.258 21.227 -159.8373 151.5215 -25.701 -26.2904 156.4872 178.727 -1.8085 -0.206 179.2585 -179.0854 1.4445 -0.1278 -179.5979 -177.1917 1.9298 0.022 179.1436 177.9082 -1.5783 0.5736 -178.913 3.65 178.9698 -173.7696 1.5502 -179.0021 2.2982 -1.5943 179.706 175.4799 -3.8908 -0.1891 -179.5598 0.2586 -179.9847 -179.2104 0.5463 0.4109 -179.743 179.8725 -0.2814 0.2613 -179.2853 178.9551 -0.5915 -0.6212 179.3204 -179.7463 0.1953 -0.5724 179.4597 178.8987 -1.0692 -1.1234 179.6454 178.2204 -1.0109 0.0232 179.8995 -179.7323 0.144 -0.3579 179.7658 179.7965 -0.0798 1.0921 -179.6774 -179.3645 -0.1341 0.6261 -179.4825 -179.3153 0.5762 -0.0303 -179.9217 179.9376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.000000 5.481747 4.769793 6.799017 4.705505 5.987919 3.444199 6.645699 6.399891 6.877163 3.921547 2.172091 7.087614 6.178861 8.059705 7.915515 3.438578 1.095756 8.092554 8.462865 2.181243 7.263052 8.914995 8.569932 5.015980 2.510707 5.743803 7.044511 5.151580 8.579640 8.462176 4.346955 0.000000 4.974507 7.500382 5.342630 6.282032 6.261230 6.529809 7.664449 3.436504 3.939332 6.326930 7.373478 2.172432 8.803994 8.050271 3.437638 7.002119 7.962105 1.095366 2.185149 7.793568 10.084308 9.434224 10.373231 5.953909 7.789307 7.647777 2.503621 8.804480 7.380400 4.359495 7.157304 8.762409 0.000000 5.740547 7.749852 4.584994 6.390311 5.805962 6.648033 6.958273 3.926455 3.453431 6.071697 7.811419 3.444736 8.194170 7.037923 2.172864 6.800640 8.389604 2.183676 1.094984 7.938813 9.298119 8.301829 9.355021 5.318907 8.422200 7.861082 4.351397 8.417611 6.262388 2.529381 6.691181 9.365020 2.519770 0.000000 6.381716 6.047746 6.764712 5.451966 6.287106 3.933899 6.967781 6.638841 6.766708 3.444372 3.442679 7.225093 6.649516 8.247829 7.436731 2.180086 2.183292 7.850216 7.940597 1.095787 7.687901 9.106404 8.862354 4.342045 4.351908 7.021271 7.428736 5.791195 8.678953 7.797610 2.512897 2.515007 8.487300 8.637225 0.000000 6.958174 4.600929 5.778959 5.110009 4.731064 5.415148 3.448640 7.690375 7.093658 5.788405 5.883300 9.096970 2.171823 3.916992 8.102209 6.552642 6.629306 9.884313 9.440009 6.943397 1.095586 3.440199 2.178863 5.803516 5.962479 4.645200 9.677432 2.492198 5.010842 7.924700 7.100362 7.228036 10.965931 10.247174 7.734241 0.000000 7.210835 6.099504 4.863276 6.007249 4.680415 6.946026 3.452341 7.202405 6.172577 7.042121 8.058289 8.464619 3.925701 2.172185 6.692601 8.214252 9.093108 8.832876 8.038354 9.169572 3.440324 1.095717 2.181893 6.407267 8.247969 5.644863 9.294187 5.018516 2.518850 6.182316 8.524716 9.988278 9.885257 8.595887 10.110933 4.347840 0.000000 7.980238 6.074764 6.108099 6.367039 5.436969 7.019580 3.942958 8.381856 7.515272 7.227185 7.818015 9.764324 3.445457 3.440869 8.278255 8.181649 8.700091 10.343006 9.672984 8.872928 2.181389 2.183705 1.095878 6.882530 7.935079 5.790396 10.489564 4.342446 4.355537 7.866420 8.568521 9.435429 11.434306 10.339798 9.716857 2.512628 2.516198 0.000000 0.3023186 0.2157708 0.1573165 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= 259 259 259 259 259 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 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= 14878 NPrTT= 75993 LenC2= 13164 LenP2D= 41582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.44D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 260 260 260 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1297.47694677658 -1297.50446120904 -0.027514432462 -1297.76576827932 -0.261307070282 -1297.81174113162 -0.045972852296 -1297.84912168499 -0.037380553370 -1297.85355577736 -0.004434092365 -1297.85400009008 -0.000444312721 -1297.85404483553 -0.000044745453 -1297.85405925113 -0.000014415597 -1297.85420597770 -0.000146726574 -1297.85420610576 -0.000000128062 -1297.85420650234 -0.000000396574 -1297.85420684808 -0.000000345741 -1297.85420687294 -0.000000024858 -1297.85420687532 -0.000000002387 -1297.85420687550 -0.000000000181 -1297.85420687557 -0.000000000072 -1297.85420687554 0.000000000037 -1297.85420688 18 1.293346521458e+03 -6.966766180789e+03 2.411813199777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04227023e-01 2.81808266e-02 1.64668651e-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 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018023348 0.003011455 -0.038063691 -0.023691992 0.009805788 -0.018701222 0.016420316 -0.017885279 0.011242819 -0.000786942 0.001555804 0.012711575 -0.013148860 0.010139425 -0.003536188 -0.004660403 -0.001087299 0.001729498 0.010924871 -0.000631603 -0.002552340 0.003404403 -0.002093835 0.006512659 -0.016844134 -0.003974565 0.009254898 0.001206313 -0.007178228 0.004542789 -0.003585062 0.002481886 -0.011168283 0.009797609 -0.002062422 -0.003180932 0.001529949 0.010580333 -0.002007005 0.002538625 -0.009555363 0.000770086 -0.002842613 -0.001945111 0.002960363 0.004087727 -0.000958079 0.008888200 -0.000920776 0.007204546 -0.004765282 0.010333289 -0.002315928 -0.001900619 0.004590385 -0.007612681 0.010155530 0.002863887 0.009419603 0.005920499 -0.003808034 0.009081900 0.002174049 -0.003622517 -0.009530910 -0.000061482 -0.011479545 0.000737010 0.001134470 -0.000638214 -0.003154672 0.001277583 -0.000539595 -0.000966512 0.000793154 0.001148916 -0.000532847 0.000847136 0.001004153 0.002030853 -0.002061132 0.000512835 0.000877630 -0.000092769 0.002784944 -0.000680240 -0.000320523 -0.002964728 0.000220830 -0.000026038 0.001477315 -0.000191927 0.004182775 -0.000580531 0.004102552 -0.002076279 0.004034179 -0.000639684 -0.000369229 0.001686138 -0.002215239 0.002619382 0.001062016 0.004086630 0.002540701 -0.002125910 0.003759878 0.000780543 -0.002459494 -0.003916796 -0.000391490 -0.004731866 0.000033100 0.000235794 0.038063691 0.007413010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1297.86954980526 -1297.86962107636 -0.000071271102 -1297.86962004371 0.000001032655 -1297.86973233561 -0.000112291899 -1297.86973209121 0.000000244392 -1297.86973283252 -0.000000741308 -1297.86973310518 -0.000000272654 -1297.86973314951 -0.000000044331 -1297.86973315106 -0.000000001549 -1297.86973315117 -0.000000000118 -1297.86973315122 -0.000000000050 -1297.86973315126 -0.000000000036 -1297.86973315 12 1.292148824315e+03 -6.905437063274e+03 2.381952766842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.095477 -18.791722 -14.007508 -10.014944 -9.968223 -9.947285 -9.944096 -9.925200 -9.924459 -9.915873 -9.914843 -9.913604 -9.911068 -9.910671 -9.910540 -9.910520 -9.910443 -9.910321 -9.910043 -9.909271 -9.909185 -9.908265 -9.907482 -7.696832 -5.719450 -5.715363 -5.706648 -0.970281 -0.871991 -0.788726 -0.783293 -0.775327 -0.731580 -0.711594 -0.696468 -0.679234 -0.677972 -0.671789 -0.655528 -0.610335 -0.592132 -0.558672 -0.549022 -0.545395 -0.541698 -0.533022 -0.506412 -0.482529 -0.477184 -0.469553 -0.441801 -0.431319 -0.422466 -0.414659 -0.406046 -0.398771 -0.398173 -0.391229 -0.388483 -0.378292 -0.376662 -0.375258 -0.356332 -0.346064 -0.336748 -0.331044 -0.324781 -0.321661 -0.315692 -0.311691 -0.306345 -0.302283 -0.299006 -0.296140 -0.266940 -0.250264 -0.248396 -0.230327 -0.229088 -0.228733 -0.213940 -0.202091 -0.191773 -0.102149 -0.062911 -0.044840 -0.040353 -0.036400 -0.033770 -0.007102 0.002760 0.028745 0.053096 0.088355 0.094137 0.098714 0.101757 0.105192 0.109844 0.121311 0.127341 0.129910 0.133046 0.137147 0.138466 0.140026 0.149343 0.155252 0.157336 0.162107 0.166321 0.179737 0.188674 0.198753 0.205628 0.213212 0.219840 0.223954 0.228757 0.241680 0.251710 0.254592 0.256306 0.262572 0.264593 0.267518 0.276634 0.282209 0.283253 0.290772 0.304092 0.307898 0.317081 0.326134 0.327610 0.330424 0.335905 0.339656 0.346710 0.347319 0.351914 0.357432 0.360127 0.360871 0.366315 0.366810 0.370413 0.374679 0.380520 0.385138 0.391406 0.392923 0.397831 0.403590 0.405898 0.408638 0.415833 0.417860 0.423063 0.427837 0.429346 0.436986 0.443864 0.448350 0.449513 0.464995 0.467227 0.475335 0.493728 0.501832 0.502999 0.526996 0.527526 0.535955 0.550070 0.554038 0.572569 0.578845 0.598643 0.600593 0.607150 0.612630 0.615791 0.623703 0.624436 0.635121 0.645188 0.653828 0.664120 0.675340 0.682460 0.684953 0.696608 0.713476 0.726148 0.731135 0.739559 0.753017 0.769070 0.801751 0.817119 0.839396 0.873529 0.880221 0.903832 0.913548 0.918995 0.921852 0.928368 0.943316 0.951020 0.956593 0.980075 0.987808 1.000813 1.009915 1.011875 1.030872 1.036293 1.059014 1.094629 1.114515 1.129679 1.132025 1.150008 1.166254 1.190031 1.204753 1.211156 1.225124 1.270280 1.282070 1.295694 1.318933 1.345273 1.405127 1.458658 1.499784 1.516735 1.562438 1.730456 5.148122 5.163390 5.296376 7.533427 22.277859 22.315988 22.383522 22.525374 22.532535 22.547414 22.555210 22.557182 22.571243 22.607457 22.621079 22.656725 22.661697 22.681299 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0.02463 1.17441 0.81411 0.75406 0.52791 0.91985 0.92712 0.76051 0.04866 0.08183 0.24014 1.17441 0.81413 0.75421 0.52932 0.91689 0.92958 0.76054 0.00386 0.10229 0.24790 1.17444 0.81414 0.75743 0.53518 0.93803 0.90906 0.74803 0.14492 -0.02453 0.23680 0.51543 0.22560 0.51273 0.21648 0.47851 0.15016 0.51373 0.24158 0.51322 0.21412 0.51155 0.21849 0.51271 0.22567 0.51580 0.25539 0.51588 0.25619 0.51525 0.25332 0.51537 0.25223 0.51576 0.25421 0.51570 0.25463 0.51573 0.25523 0.51569 0.25365 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 C C C C C C H H H H H H H H H H H H H H H 0.225499 -0.408752 -0.043993 -0.449513 0.030715 0.527505 0.277193 -0.326256 0.307045 -0.377496 -0.354543 -0.257864 -0.340840 -0.371634 -0.353626 -0.236176 -0.224246 -0.234879 -0.222688 -0.240221 -0.248592 -0.233128 -0.233503 0.258971 0.270794 0.371324 0.244691 0.272661 0.269959 0.261624 0.228808 0.227927 0.231431 0.232404 0.230033 0.229666 0.229037 0.230663 0.00000 -9.70754010e-02 5.12404657e-02 2.53403119e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2467 0.1302 0.6441 0.7019 -123.6959 -130.7398 -136.8542 -0.3930 3.4161 -1.1008 6.7341 -0.3098 -6.4243 -0.3930 3.4161 -1.1008 -63.4024 35.5736 45.6829 -1.1690 -41.7182 16.7210 2.0844 0.7346 34.9132 -0.5488 -4674.4930 -3327.4953 -1135.5457 -55.4520 -87.3957 215.3620 -20.6868 62.0992 43.0558 -1376.4129 -1120.6302 -747.2257 -33.6946 54.1906 25.7292 0 -1297.8697332 4.696E-9 3.529E-5 5.0066076,-0.2303231,-4.7762845,-0.2921993,2.5398152,-0.8184448 C01 [X(C20H15N1O1S1)] -0.0970754 0.0512405 0.2534031 @ -0.000072698 0.000050889 -0.000068174 0.000036760 -0.000000076 -0.000093067 0.000042423 -0.000021748 -0.000005907 0.000026897 0.000009375 0.000095017 -0.000018324 0.000039674 -0.000023254 -0.000026129 -0.000066730 0.000000136 0.000055503 0.000010931 0.000001584 0.000073093 -0.000120242 0.000168116 -0.000047975 0.000076108 -0.000124149 -0.000005031 0.000013308 0.000016362 -0.000011182 -0.000009975 -0.000007233 -0.000007077 0.000036289 -0.000047660 -0.000038972 0.000003253 -0.000015391 -0.000042398 -0.000024477 -0.000000187 0.000055371 -0.000045195 0.000042421 -0.000001174 -0.000013642 -0.000009735 0.000011940 0.000014191 0.000024263 0.000010753 -0.000009147 0.000011152 -0.000034887 0.000013212 -0.000009914 0.000003471 0.000006995 -0.000017914 0.000015365 -0.000002722 -0.000002742 0.000012428 0.000011359 -0.000003347 -0.000007056 -0.000002002 0.000004308 0.000001047 0.000017757 0.000002551 0.000008468 0.000004803 0.000002434 -0.000038243 0.000013254 0.000049656 -0.000005278 -0.000006053 0.000012428 0.000010786 0.000003913 0.000009547 -0.000000413 0.000007385 -0.000004112 -0.000002013 -0.000001280 0.000000134 0.000002707 -0.000000885 -0.000000695 -0.000001120 -0.000006588 -0.000000709 -0.000004675 -0.000002928 0.000000562 -0.000004968 -0.000003153 -0.000000438 -0.000003507 -0.000007034 0.000005126 -0.000002133 -0.000001602 -0.000003652 0.000003281 0.000003355 -0.000001862 0.000004955 0.000009430 -0.000005656 302.28509999999983 AuxInfo=1/0/N:23,20,21,22,16,17,19,18,13,14,10,11,15,12,7,6,9,8,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:38SON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s4;s5;s1;s3s8;s6;s6;s8;s7;s7;s9;s10;s11;s12;s15s18;s16s17;s13;s14;s21s22;s10;s11;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000256760 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H15NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.28509999999983 0 1 AuxInfo=1/0/N:23,20,21,22,16,17,19,18,13,14,10,11,15,12,7,6,9,8,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:38SON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s4;s5;s1;s3s8;s6;s6;s8;s7;s7;s9;s10;s11;s12;s15s18;s16s17;s13;s14;s21s22;s10;s11;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1165.inp" -scrdir="/scratch/" chk=000256760-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 000256760 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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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| 0.000204 0.000060 0.126254 0.028049 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.130562e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1933.4657580939 268 624 268 83 83 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 0 302.28509999999983 AuxInfo=1/0/N:23,20,21,22,16,17,19,18,13,14,10,11,15,12,7,6,9,8,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:38SON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s4;s5;s1;s3s8;s6;s6;s8;s7;s7;s9;s10;s11;s12;s15s18;s16s17;s13;s14;s21s22;s10;s11;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.695658 0.000000 3.147154 3.708580 0.000000 1.977915 1.447248 2.542090 0.000000 2.850278 2.505262 1.319051 1.549838 0.000000 2.876938 2.398015 3.367201 1.518457 2.586902 0.000000 4.165409 2.918642 2.400179 2.617284 1.495532 3.515091 0.000000 1.814235 4.100043 2.509920 2.903029 3.013400 3.523906 4.477746 0.000000 2.808650 4.341879 1.408751 3.025433 2.426864 3.651780 3.750555 1.428988 0.000000 3.781563 3.675494 3.327387 2.560923 2.956792 1.417090 3.845875 3.767594 3.535494 0.000000 3.529705 2.755600 4.746920 2.534322 3.871116 1.420120 4.634862 4.535110 4.938474 2.449790 0.000000 2.802090 5.363158 3.781567 4.223037 4.418794 4.638164 5.878716 1.413367 2.467079 4.760405 5.472108 0.000000 4.900185 2.892759 3.673003 3.065224 2.563114 3.602766 1.424447 5.522385 4.948733 4.040632 4.402676 6.930439 0.000000 5.108250 4.179090 2.823594 3.878131 2.508883 4.861547 1.424390 5.140131 4.193239 5.032992 6.040208 6.465152 2.451721 0.000000 4.125979 5.745418 2.413577 4.401108 3.651607 4.829063 4.788872 2.452276 1.423435 4.382100 6.123014 2.826279 6.032275 4.957867 0.000000 4.939067 4.798693 4.679804 3.854443 4.358696 2.452848 5.124536 4.900140 4.755453 1.413266 2.824096 5.667868 5.100606 6.305072 5.399539 0.000000 4.749580 4.134129 5.771956 3.834360 5.019590 2.453179 5.734317 5.512049 5.871724 2.825796 1.409121 6.278935 5.385299 7.128432 6.885678 2.444652 0.000000 4.118772 6.539420 4.247719 5.285431 5.179868 5.602444 6.573470 2.446961 2.843975 5.409388 6.552612 1.411932 7.724006 6.968526 2.443467 6.210357 7.228846 0.000000 4.645562 6.700762 3.716284 5.357579 4.872150 5.679447 6.115416 2.831489 2.463179 5.241386 6.831405 2.452663 7.336413 6.321930 1.406853 6.082070 7.495039 1.417690 0.000000 5.345917 4.987849 5.750028 4.356219 5.222163 2.838112 5.946156 5.669926 5.799968 2.451202 2.450006 6.367581 5.692384 7.249114 6.579275 1.412351 1.416131 7.077845 7.167068 0.000000 6.251414 4.126941 4.818163 4.464588 3.847544 4.966905 2.459336 6.849527 6.172404 5.308329 5.663160 8.260176 1.411667 2.821449 7.149074 6.246965 6.543839 8.994495 8.504246 6.811710 0.000000 6.411646 5.105914 4.210025 5.054613 3.812346 5.942134 2.462137 6.544336 5.587047 6.099573 7.009149 7.872917 2.829993 1.408118 6.273483 7.265978 8.037492 8.355730 7.649739 8.157828 2.446038 0.000000 6.906092 5.089645 5.041411 5.297184 4.341200 5.991190 2.847086 7.292553 6.447156 6.220888 6.854865 8.679117 2.453091 2.447619 7.261199 7.245953 7.789435 9.280470 8.650015 7.971751 1.413799 1.416360 0.000000 3.939164 4.058908 2.608435 2.784587 2.589553 2.184908 3.476913 3.512489 2.892439 1.094545 3.446057 4.540249 3.961209 4.446063 3.557303 2.172350 3.920240 4.979842 4.556782 3.438226 5.172117 5.556180 5.868034 0.000000 3.474095 2.416179 5.192015 2.716657 4.197620 2.173183 4.878043 4.843011 5.410397 3.436165 1.093750 5.773650 4.581587 6.272599 6.701300 3.917790 2.180527 6.989612 7.390400 3.445186 5.790561 7.198063 6.997811 4.344965 0.000000 2.865844 0.992324 3.734676 2.007955 2.601552 3.269227 2.820149 4.247732 4.443592 4.455289 3.736303 5.517626 2.983728 3.844376 5.838912 5.671439 5.123063 6.680281 6.818021 5.952556 4.069674 4.730152 4.828379 4.662896 3.333130 0.000000 2.930531 5.603286 4.677427 4.638360 5.119776 5.006287 6.584426 2.175888 3.457424 5.314362 5.590761 1.095418 7.537810 7.264825 3.921674 6.123171 6.367426 2.179476 3.446398 6.609724 8.896304 8.663792 9.401169 5.286680 5.752884 5.772787 0.000000 4.670355 2.425681 4.025351 2.740077 2.798531 2.946989 2.187158 5.489585 5.125025 3.545448 3.496515 6.860829 1.092870 3.446421 6.293996 4.467758 4.422883 7.756556 7.510542 4.848019 2.171209 3.922799 3.439309 3.759500 3.665223 2.839877 7.363621 0.000000 5.016755 4.669708 2.492092 4.155274 2.675780 5.222781 2.167051 4.748489 3.704691 5.312813 6.496894 5.964673 3.434365 1.094225 4.285248 6.630347 7.606200 6.326338 5.607435 7.670051 3.915382 2.184705 3.446697 4.591427 6.756486 4.279633 6.823927 4.340135 0.000000 4.966633 6.212161 2.581114 4.899838 3.870482 5.304141 4.731526 3.431119 2.158137 4.697193 6.671448 3.920314 5.981688 4.673666 1.094575 5.680716 7.393576 3.447392 2.189153 6.970915 6.949889 5.869013 6.911471 3.713245 7.308640 6.276405 5.015690 6.375503 3.958736 0.000000 5.770168 5.769180 5.089710 4.732567 4.980932 3.442345 5.688686 5.441725 5.116828 2.173892 3.919621 6.102451 5.730763 6.727125 5.492968 1.095534 3.439570 6.413953 6.123222 2.178612 6.779826 7.644619 7.672858 2.493068 5.013295 6.594495 6.647457 5.217782 6.990595 5.636289 0.000000 5.481747 4.769792 6.799017 4.705505 5.987919 3.444199 6.645699 6.399891 6.877162 3.921546 2.172091 7.087615 6.178861 8.059705 7.915514 3.438578 1.095756 8.092554 8.462865 2.181244 7.263052 8.914995 8.569932 5.015980 2.510707 5.743802 7.044510 5.151581 8.579640 8.462177 4.346956 0.000000 4.974507 7.500381 5.342630 6.282033 6.261230 6.529809 7.664449 3.436504 3.939333 6.326930 7.373478 2.172432 8.803993 8.050272 3.437638 7.002119 7.962105 1.095367 2.185149 7.793569 10.084308 9.434224 10.373232 5.953909 7.789307 7.647776 2.503621 8.804480 7.380400 4.359495 7.157304 8.762409 0.000000 5.740547 7.749851 4.584994 6.390311 5.805962 6.648033 6.958272 3.926455 3.453431 6.071697 7.811420 3.444736 8.194170 7.037923 2.172864 6.800641 8.389605 2.183677 1.094985 7.938814 9.298119 8.301829 9.355021 5.318908 8.422200 7.861082 4.351397 8.417611 6.262387 2.529381 6.691181 9.365021 2.519771 0.000000 6.381716 6.047745 6.764711 5.451965 6.287106 3.933898 6.967780 6.638841 6.766707 3.444371 3.442678 7.225093 6.649516 8.247829 7.436731 2.180085 2.183292 7.850216 7.940597 1.095786 7.687900 9.106404 8.862354 4.342044 4.351909 7.021271 7.428736 5.791195 8.678952 7.797610 2.512897 2.515007 8.487299 8.637225 0.000000 6.958174 4.600929 5.778959 5.110008 4.731065 5.415148 3.448641 7.690375 7.093657 5.788405 5.883300 9.096970 2.171823 3.916992 8.102209 6.552642 6.629306 9.884313 9.440008 6.943397 1.095586 3.440199 2.178863 5.803516 5.962479 4.645201 9.677432 2.492197 5.010842 7.924700 7.100362 7.228036 10.965931 10.247174 7.734241 0.000000 7.210835 6.099503 4.863277 6.007248 4.680415 6.946026 3.452342 7.202405 6.172577 7.042122 8.058289 8.464619 3.925701 2.172185 6.692600 8.214253 9.093109 8.832876 8.038354 9.169573 3.440325 1.095717 2.181893 6.407267 8.247969 5.644863 9.294187 5.018515 2.518850 6.182315 8.524716 9.988278 9.885257 8.595887 10.110933 4.347839 0.000000 7.980238 6.074764 6.108099 6.367039 5.436969 7.019580 3.942959 8.381856 7.515272 7.227186 7.818015 9.764324 3.445458 3.440869 8.278255 8.181649 8.700091 10.343006 9.672984 8.872928 2.181389 2.183705 1.095877 6.882530 7.935079 5.790397 10.489564 4.342445 4.355537 7.866420 8.568521 9.435429 11.434306 10.339798 9.716856 2.512627 2.516198 0.000000 C20H15NOS 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 0 302.28509999999983 AuxInfo=1/0/N:23,20,21,22,16,17,19,18,13,14,10,11,15,12,7,6,9,8,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:38SON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s4;s5;s1;s3s8;s6;s6;s8;s7;s7;s9;s10;s11;s12;s15s18;s16s17;s13;s14;s21s22;s10;s11;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3023186 0.2157708 0.1573165 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= 14878 NPrTT= 75993 LenC2= 13164 LenP2D= 41582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.44D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 262 262 262 262 262 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1297.50631674209 -1297.45326248444 0.053054257652 -1297.77265539204 -0.319392907604 -1297.81850358788 -0.045848195839 -1297.86223206998 -0.043728482098 -1297.86883941140 -0.006607341424 -1297.86953615349 -0.000696742084 -1297.86959514213 -0.000058988647 -1297.86961864458 -0.000023502445 -1297.86972038066 -0.000101736081 -1297.86971975072 0.000000629935 -1297.86972089862 -0.000001147891 -1297.86972107845 -0.000000179830 -1297.86972113158 -0.000000053134 -1297.86972113410 -0.000000002521 -1297.86972113428 -0.000000000175 -1297.86972113423 0.000000000045 -1297.86972113422 0.000000000013 -1297.86972113 18 1.292148819404e+03 -6.905437171692e+03 2.381952873061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418887. 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= 36046 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= 1.54D-14 1.00D-09 XBig12= 1.04D+03 1.84D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.58D+02 1.83D+00. 114 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 9.42D-01 6.58D-02. 114 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 5.96D-04 1.43D-03. 95 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.71D-07 2.87D-05. 20 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.83D-11 2.72D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 3.05D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 574 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.739 21.566 252.965 4.563 19.738 182.154 673.093 74.998 488.332 15.994 82.588 403.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4425S 2018-02-23T18:43:55.000+01:00 -88.09547 -18.79174 -14.00750 -10.01494 -9.96822 -9.94727 -9.94409 -9.92522 -9.92445 -9.91587 -9.91484 -9.91360 -9.91106 -9.91067 -9.91054 -9.91053 -9.91044 -9.91032 -9.91006 -9.90928 -9.90919 -9.90826 -9.90750 -7.69682 -5.71944 -5.71535 -5.70664 -0.97029 -0.87199 -0.78872 -0.78330 -0.77532 -0.73158 -0.71159 -0.69647 -0.67923 -0.67798 -0.67179 -0.65553 -0.61033 -0.59213 -0.55867 -0.54903 -0.54539 -0.54170 -0.53303 -0.50641 -0.48252 -0.47718 -0.46956 -0.44180 -0.43131 -0.42247 -0.41466 -0.40604 -0.39878 -0.39817 -0.39123 -0.38849 -0.37829 -0.37667 -0.37525 -0.35633 -0.34606 -0.33675 -0.33104 -0.32479 -0.32166 -0.31569 -0.31169 -0.30634 -0.30229 -0.29901 -0.29614 -0.26694 -0.25026 -0.24839 -0.23033 -0.22908 -0.22874 -0.21394 -0.20209 -0.19177 -0.10214 -0.06291 -0.04484 -0.04035 -0.03641 -0.03377 -0.00710 0.00277 0.02876 0.05310 0.08835 0.09413 0.09871 0.10176 0.10519 0.10985 0.12132 0.12733 0.12991 0.13305 0.13715 0.13847 0.14003 0.14934 0.15526 0.15731 0.16211 0.16631 0.17973 0.18868 0.19876 0.20563 0.21319 0.21984 0.22397 0.22877 0.24167 0.25169 0.25461 0.25630 0.26257 0.26459 0.26752 0.27669 0.28220 0.28327 0.29073 0.30412 0.30791 0.31707 0.32615 0.32762 0.33044 0.33592 0.33965 0.34672 0.34733 0.35193 0.35744 0.36012 0.36089 0.36631 0.36682 0.37043 0.37468 0.38053 0.38512 0.39143 0.39293 0.39783 0.40359 0.40590 0.40863 0.41582 0.41784 0.42305 0.42782 0.42934 0.43699 0.44388 0.44833 0.44951 0.46499 0.46722 0.47533 0.49370 0.50183 0.50300 0.52704 0.52753 0.53594 0.55006 0.55400 0.57257 0.57884 0.59863 0.60060 0.60713 0.61263 0.61578 0.62369 0.62445 0.63513 0.64518 0.65383 0.66410 0.67536 0.68243 0.68494 0.69660 0.71348 0.72618 0.73113 0.73961 0.75302 0.76904 0.80172 0.81712 0.83938 0.87353 0.88024 0.90383 0.91354 0.91900 0.92186 0.92837 0.94331 0.95103 0.95661 0.98009 0.98779 1.00083 1.00991 1.01189 1.03088 1.03626 1.05900 1.09462 1.11452 1.12969 1.13204 1.15003 1.16622 1.19004 1.20475 1.21116 1.22511 1.27030 1.28206 1.29570 1.31893 1.34529 1.40510 1.45866 1.49979 1.51674 1.56244 1.73047 5.14812 5.16336 5.29638 7.53343 22.27786 22.31599 22.38352 22.52537 22.53254 22.54741 22.55521 22.55718 22.57125 22.60745 22.62107 22.65673 22.66170 22.68130 22.68649 22.69348 22.69809 22.77168 22.77473 22.78088 31.59021 41.53083 191.79728 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 C C C C C C H H H H H H H H H H H H H H H 0.225345 -0.408759 -0.044097 -0.449328 0.031099 0.527247 0.276820 -0.326310 0.307223 -0.377593 -0.354413 -0.257868 -0.340826 -0.371546 -0.353677 -0.236108 -0.224264 -0.234889 -0.222663 -0.240176 -0.248553 -0.233120 -0.233554 0.259037 0.270777 0.371337 0.244680 0.272694 0.269937 0.261625 0.228771 0.227946 0.231435 0.232381 0.230025 0.229654 0.229028 0.230683 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 S O N C C C C C C C C C C C C C C C C C C C C 0.225345 -0.037421 -0.044097 -0.449328 0.031099 0.527247 0.276820 -0.326310 0.307223 -0.118556 -0.083636 -0.013188 -0.068133 -0.101609 -0.092052 -0.007337 0.003682 -0.003454 0.009718 -0.010151 -0.018899 -0.004092 -0.002871 0.00000 9.98911456e-02 3.33915912e-02 -2.55202310e-01 3.43738725e+02 2.15661655e+01 2.52964914e+02 4.56270266e+00 1.97379172e+01 1.82153912e+02 -6.5997 -1.4494 0.0006 0.0007 0.0008 6.2748 19.7521 37.8639 49.3613 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 19.7115 37.7668 49.3583 51.5108 75.4532 94.1381 133.6320 171.1999 192.5105 214.6490 245.8647 262.5239 268.6229 287.7310 313.2070 337.9161 363.2186 383.8991 401.9809 403.3528 421.9454 438.0904 451.6150 474.4272 516.6834 544.8880 554.7003 573.8712 614.8016 615.1857 634.5958 655.5404 665.2156 686.4299 693.9783 699.6947 725.3049 735.0082 768.1747 772.6775 791.1318 834.7720 851.2958 852.7509 855.3115 869.7707 931.6605 933.7846 951.5794 979.8265 981.9064 984.0882 986.4744 989.0623 989.4777 998.9151 999.5325 1025.6102 1026.3925 1028.8018 1047.6226 1056.3940 1087.0956 1101.5749 1118.9432 1160.5395 1168.5555 1172.6150 1174.2580 1193.7660 1195.8848 1199.3195 1245.9554 1277.4527 1315.1106 1325.0011 1332.3958 1368.5702 1381.8259 1383.7287 1424.5066 1433.8062 1437.2934 1442.4914 1479.4596 1481.1433 1535.3016 1559.9108 1580.5432 1590.5496 1596.8024 1607.3753 1610.0200 3126.8939 3127.1366 3131.8697 3138.1198 3139.1988 3143.0353 3152.1632 3155.0312 3156.7609 3163.5915 3167.2584 3171.0640 3173.5407 3178.9121 3548.4587 5.4587 3.9649 5.0936 4.0398 5.2134 4.7562 6.0103 5.4227 5.3893 5.8523 6.4116 4.9673 4.4578 4.3323 5.5886 6.7152 4.6565 1.5280 2.8235 2.7957 4.8903 5.9498 4.3610 4.1568 4.2237 5.9031 4.5089 6.5168 6.4337 6.4347 6.0110 7.0480 6.6664 5.2071 1.8873 1.8349 3.5108 2.6053 1.4860 1.9585 2.5606 5.5118 1.5091 1.7930 1.7115 1.4185 1.4457 1.4364 1.3875 1.6449 1.4145 1.3518 3.7082 5.3684 5.8491 1.3223 1.3380 2.7112 2.7101 2.2284 3.4383 3.1241 1.6248 1.8768 1.6630 1.9697 1.0889 1.0608 1.0627 1.1450 1.2169 2.6750 1.8368 2.3295 1.5701 1.3367 1.5847 8.2123 8.0987 8.9477 2.2153 2.3112 2.2670 2.5434 2.2564 2.2417 9.7976 6.3377 5.8927 6.1533 6.7199 6.0539 6.0221 1.0852 1.0850 1.0855 1.0889 1.0896 1.0900 1.0933 1.0946 1.0948 1.0968 1.0968 1.1005 1.0984 1.0968 1.0654 0.0012 0.0033 0.0073 0.0063 0.0175 0.0248 0.0632 0.0936 0.1177 0.1589 0.2284 0.2017 0.1895 0.2113 0.3230 0.4518 0.3620 0.1327 0.2688 0.2680 0.5130 0.6728 0.5240 0.5513 0.6644 1.0326 0.8174 1.2645 1.4328 1.4348 1.4262 1.7845 1.7381 1.4456 0.5355 0.5293 1.0882 0.8293 0.5166 0.6889 0.9442 2.2630 0.6444 0.7682 0.7377 0.6323 0.7393 0.7379 0.7403 0.9304 0.8035 0.7713 2.1261 3.0941 3.3741 0.7774 0.7876 1.6803 1.6821 1.3896 2.2233 2.0541 1.1313 1.3418 1.2267 1.5630 0.8760 0.8594 0.8633 0.9614 1.0253 2.2669 1.6800 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