Gaussian 09 GINC-KIMIK2028 CBGUSER 000239053 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 256.1720999999999 0 1 AuxInfo=1/0/N:20,18,11,16,17,9,10,14,15,7,8,12,13,19,6,4,5,1,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,18.1,19.1/rA:40O1O1ONNCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9s10;s6;s1s4s6;s12;s12;s14;s15;s16s17;s2s4s5;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s4;s16;s17;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29634.inp" -scrdir="/scratch/" chk=000239053.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 000239053 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 16 16 16 14 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 20 20 20 13 19 5 20 13 19 33 19 37 7 8 12 13 9 21 22 10 23 24 11 25 26 11 27 28 29 30 14 15 16 31 17 32 18 34 18 35 36 38 39 40 1.2028 1.2048 1.4108 1.4599 1.4408 1.4319 1.025 1.4582 1.0254 1.5511 1.5474 1.5241 1.5527 1.5334 1.1076 1.1081 1.534 1.1049 1.1102 1.5325 1.1058 1.1129 1.5339 1.1089 1.1061 1.1066 1.1064 1.4067 1.4009 1.3956 1.0914 1.3991 1.0901 1.3994 1.0898 1.3966 1.0893 1.0885 1.0961 1.0976 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 5 13 13 19 3 3 19 7 7 7 8 8 12 6 6 6 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 11 11 27 9 9 9 10 10 29 6 6 14 1 1 4 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 2 2 4 3 3 3 38 38 39 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 20 19 33 33 19 37 37 8 12 13 12 13 13 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 14 15 15 4 6 6 16 31 31 17 32 32 18 34 34 18 35 35 17 36 36 4 5 5 38 39 40 39 40 40 110.4091 124.4286 116.8487 118.4106 111.3102 102.8613 117.4378 109.5836 107.558 109.3615 113.2067 107.9286 109.1579 112.939 108.4663 109.6371 109.9308 109.3003 106.3528 111.9504 110.8561 108.8296 110.0244 108.9623 106.0178 112.0156 109.5758 109.2762 110.1914 109.7453 105.8456 110.9432 110.3017 109.719 109.7512 110.1533 105.8497 110.745 109.8366 110.108 109.9019 110.0593 106.0856 119.1391 121.8621 118.9713 121.236 125.5931 113.1699 120.4852 120.2592 119.255 120.4409 120.4955 119.0594 120.2055 119.8091 119.9852 120.2943 119.6943 120.0109 119.5954 120.1323 120.2716 124.5418 122.7993 112.4552 100.6204 109.7342 110.9515 111.4695 111.9461 111.6154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 20 20 5 5 5 19 19 33 33 13 13 33 33 3 3 37 37 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 8 8 13 13 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 6 6 15 15 6 6 14 14 12 12 31 31 12 12 32 32 14 14 34 34 15 15 35 35 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 20 20 20 13 13 13 13 19 19 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 37 38 39 40 1 6 1 6 2 5 2 5 2 4 2 4 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 14 15 14 15 14 15 1 4 1 4 1 4 11 25 26 11 25 26 11 25 26 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 16 31 16 31 17 32 17 32 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 36 -85.1144 148.2734 -174.8451 67.5814 -56.2272 8.3136 -172.0269 -165.1498 14.5096 13.0591 -161.866 -173.5718 11.503 30.5329 -154.4399 148.6802 -36.2925 52.6883 -69.424 174.834 176.141 54.0287 -61.7133 -65.4326 172.4552 56.7132 -54.8354 -178.1073 65.6677 -174.8956 61.8325 -54.3926 64.1736 -59.0984 -175.3234 76.007 -102.067 -162.7836 19.1424 -42.5506 139.3754 5.8375 -173.8044 -113.3126 67.0454 123.2623 -56.3796 -53.494 -176.105 68.3403 67.7925 -54.8185 -170.3732 -175.8286 61.5605 -53.9943 57.8208 -64.0089 179.7631 -178.4391 59.7312 -56.4967 -62.6051 175.5653 59.3373 54.5354 176.1102 -67.4192 176.796 -61.6292 54.8414 -67.0297 54.545 171.0157 -56.6296 -178.1659 65.3535 65.5213 -56.015 -172.4956 -178.3181 60.1456 -56.3349 -179.0665 0.6511 -0.9362 178.7814 178.982 -0.2606 0.9049 -178.3377 0.3267 -179.8251 -179.3938 0.4545 -0.2658 179.9744 178.9876 -0.7722 0.3246 -179.9734 -179.5233 0.1786 -0.3558 179.9426 179.4032 -0.2983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11503 LenP2D= 36870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.83D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00250 0.00389 0.00520 0.00567 0.00682 0.00732 0.00906 0.01156 0.01214 0.01353 0.01485 0.01813 0.01975 0.02048 0.02085 0.02103 0.02113 0.02119 0.02123 0.02129 0.02171 0.02275 0.03520 0.03867 0.04095 0.04224 0.04597 0.04739 0.04855 0.04882 0.05009 0.05418 0.05790 0.06327 0.06830 0.07712 0.07981 0.07993 0.08235 0.08281 0.08399 0.08551 0.08897 0.10312 0.10809 0.11984 0.12147 0.13918 0.14763 0.15786 0.15886 0.15979 0.16001 0.16003 0.16010 0.16015 0.16076 0.16109 0.16982 0.17466 0.20676 0.21413 0.21981 0.22005 0.23314 0.23927 0.24419 0.24900 0.25702 0.26587 0.26780 0.26968 0.27509 0.27733 0.28262 0.28847 0.28910 0.29525 0.30401 0.31795 0.32521 0.32554 0.32726 0.32771 0.32880 0.32980 0.32987 0.33014 0.33078 0.33233 0.33723 0.33987 0.34226 0.34634 0.34688 0.34847 0.34910 0.35001 0.35626 0.37744 0.39472 0.40737 0.41553 0.41989 0.43435 0.43663 0.45436 0.45745 0.46031 0.47538 0.49467 0.84094 1.01808 RFO step: Lambda=-1.76302086D-07. 1 2 3 0.00125634 0.00000209 0.00000000 0.00000106 0.00000079 0.00000079 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 A67 A68 A69 A70 A71 A72 A73 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 D101 D102 D103 D104 D105 D106 D107 2.37231 2.36787 2.70464 2.82295 2.66781 2.71898 1.93633 2.62916 1.93265 2.95743 2.95301 2.92817 2.95566 2.92694 2.09569 2.08841 2.92026 2.09358 2.09602 2.91998 2.09306 2.08625 2.92053 2.09419 2.09186 2.09129 2.09863 2.69002 2.68107 2.66416 2.07318 2.67540 2.06769 2.67549 2.07097 2.66749 2.07126 2.07041 2.08092 2.08233 2.08942 1.92915 2.18317 2.03992 2.05991 2.10448 1.99368 2.17831 1.89695 1.90707 1.91815 1.96657 1.90005 1.87483 1.99385 1.86521 1.90955 1.91398 1.90684 1.87023 1.96593 1.93556 1.88313 1.92093 1.88767 1.86689 1.95948 1.89590 1.89993 1.92137 1.91310 1.87182 1.93014 1.92288 1.90450 1.91493 1.92706 1.86322 1.93164 1.91958 1.91673 1.92437 1.90398 1.86636 2.07466 2.14881 2.05969 2.13387 2.17443 1.97474 2.11498 2.08433 2.08386 2.11065 2.10040 2.07208 2.09814 2.09034 2.09470 2.10133 2.08714 2.09471 2.08156 2.10068 2.10094 2.18430 2.17270 1.92613 1.80879 1.91398 1.92951 1.93645 1.93171 1.93941 -1.34768 1.91231 -3.12117 1.09353 -1.05082 0.24282 -2.91638 -2.91997 0.20401 0.68105 -2.47110 -2.43912 0.69191 0.27756 -2.85355 -2.99560 0.15648 0.88850 -1.23166 3.03219 3.04089 0.92074 -1.09860 -1.18919 2.97384 0.95451 -0.95225 -3.11393 1.13000 -3.06854 1.05296 -0.98629 1.13675 -1.02493 -3.06419 1.10084 -2.03286 -3.07183 0.07765 -0.97932 2.17017 0.05141 -3.07210 -2.02437 1.13530 2.12445 -0.99906 -0.90458 -3.03358 1.21678 1.18846 -0.94054 -2.97337 -3.04974 1.10444 -0.92839 1.03217 -1.08777 -3.12803 -3.08126 1.08198 -0.95827 -1.04744 3.11580 1.07555 0.93362 3.06422 -1.16957 3.04806 -1.10452 0.94487 -1.18018 0.95042 2.99981 -0.99563 -3.12343 1.11514 1.12900 -0.99880 -3.04341 -3.10526 1.05013 -0.99449 -3.12836 0.01928 0.00574 -3.12980 3.12680 -0.00424 -0.00697 -3.13801 -0.00086 3.13966 3.13468 -0.00798 0.00336 -3.13551 3.13456 -0.00431 -0.00291 3.13821 3.13975 -0.00231 0.00169 -3.13944 3.14054 -0.00058 -0.00014 0.00006 0.00008 -0.00003 -0.00004 -0.00008 0.00000 0.00005 0.00001 -0.00003 -0.00004 -0.00006 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00001 -0.00003 0.00000 -0.00005 0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00002 0.00000 0.00003 0.00006 -0.00001 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00005 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00002 0.00005 0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00002 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0.00005 -0.00021 -0.00034 0.00009 0.00017 -0.00019 -0.00007 0.00028 -0.00029 -0.00015 0.00004 0.00006 -0.00001 0.00004 0.00002 0.00000 0.00015 -0.00008 -0.00017 0.00012 -0.00001 -0.00011 -0.00002 0.00005 0.00010 0.00004 -0.00006 0.00017 -0.00007 -0.00008 -0.00001 -0.00001 0.00000 -0.00006 0.00008 -0.00001 -0.00006 0.00004 0.00002 0.00021 -0.00024 0.00003 -0.00013 0.00010 0.00000 -0.00004 0.00007 -0.00003 0.00000 0.00002 -0.00003 0.00004 -0.00003 -0.00001 -0.00002 -0.00004 0.00006 -0.00002 -0.00003 0.00005 0.00000 -0.00004 0.00005 0.00016 -0.00012 -0.00003 0.00012 0.00005 -0.00016 -0.00153 0.00274 0.00046 0.00030 0.00060 -0.00064 -0.00185 0.00007 -0.00113 0.00288 0.00324 0.00215 0.00252 0.00201 0.00164 -0.00272 -0.00308 0.00034 0.00041 0.00033 0.00042 0.00050 0.00041 0.00006 0.00013 0.00005 0.00013 0.00025 0.00023 -0.00010 0.00001 -0.00001 0.00012 0.00023 0.00022 -0.00063 -0.00063 -0.00044 -0.00044 -0.00033 -0.00033 -0.00210 -0.00086 -0.00226 -0.00102 -0.00217 -0.00093 -0.00048 -0.00051 -0.00046 -0.00053 -0.00057 -0.00051 -0.00048 -0.00052 -0.00046 -0.00037 -0.00042 -0.00033 -0.00031 -0.00036 -0.00027 -0.00035 -0.00039 -0.00030 0.00023 0.00017 0.00023 0.00020 0.00014 0.00020 0.00021 0.00015 0.00021 0.00016 0.00013 0.00012 0.00017 0.00014 0.00013 0.00015 0.00013 0.00012 -0.00023 -0.00016 -0.00023 -0.00016 0.00028 0.00029 0.00027 0.00028 0.00003 -0.00001 -0.00004 -0.00008 -0.00011 -0.00003 -0.00012 -0.00004 0.00014 0.00015 0.00018 0.00018 -0.00010 -0.00011 -0.00018 -0.00019 2.37211 2.36785 2.70472 2.82284 2.66782 2.71898 1.93629 2.62927 1.93266 2.95732 2.95275 2.92817 2.95600 2.92690 2.09572 2.08838 2.92024 2.09358 2.09603 2.91993 2.09305 2.08630 2.92048 2.09420 2.09188 2.09127 2.09865 2.68996 2.68106 2.66413 2.07317 2.67537 2.06772 2.67547 2.07097 2.66749 2.07125 2.07040 2.08093 2.08234 2.08941 1.92888 2.18306 2.04006 2.05990 2.10453 1.99348 2.17797 1.89704 1.90725 1.91796 1.96651 1.90033 1.87454 1.99370 1.86525 1.90961 1.91397 1.90688 1.87025 1.96593 1.93571 1.88304 1.92076 1.88779 1.86687 1.95937 1.89588 1.89998 1.92147 1.91315 1.87176 1.93030 1.92280 1.90442 1.91492 1.92706 1.86322 1.93158 1.91966 1.91672 1.92431 1.90402 1.86637 2.07487 2.14857 2.05972 2.13374 2.17453 1.97475 2.11494 2.08440 2.08383 2.11066 2.10043 2.07206 2.09818 2.09031 2.09469 2.10131 2.08710 2.09477 2.08155 2.10065 2.10099 2.18431 2.17265 1.92618 1.80895 1.91386 1.92948 1.93657 1.93177 1.93925 -1.34920 1.91505 -3.12070 1.09382 -1.05022 0.24217 -2.91823 -2.91990 0.20288 0.68393 -2.46786 -2.43697 0.69443 0.27957 -2.85190 -2.99832 0.15339 0.88884 -1.23125 3.03252 3.04131 0.92123 -1.09819 -1.18913 2.97397 0.95456 -0.95211 -3.11369 1.13023 -3.06865 1.05297 -0.98630 1.13687 -1.02470 -3.06397 1.10021 -2.03349 -3.07227 0.07721 -0.97964 2.16984 0.04931 -3.07296 -2.02663 1.13428 2.12228 -0.99999 -0.90505 -3.03410 1.21632 1.18794 -0.94111 -2.97388 -3.05022 1.10392 -0.92885 1.03180 -1.08819 -3.12836 -3.08157 1.08163 -0.95854 -1.04779 3.11541 1.07524 0.93385 3.06439 -1.16934 3.04826 -1.10438 0.94507 -1.17998 0.95057 3.00002 -0.99547 -3.12329 1.11527 1.12917 -0.99865 -3.04328 -3.10510 1.05026 -0.99437 -3.12860 0.01911 0.00551 -3.12996 3.12707 -0.00396 -0.00670 -3.13772 -0.00084 3.13965 3.13464 -0.00806 0.00325 -3.13555 3.13444 -0.00435 -0.00277 3.13836 3.13993 -0.00213 0.00158 -3.13954 3.14036 -0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000021 0.006067 0.001257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.625968e-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 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 20 20 20 13 19 5 20 13 19 33 19 37 7 8 12 13 9 21 22 10 23 24 11 25 26 11 27 28 29 30 14 15 16 31 17 32 18 34 18 35 36 38 39 40 1.2554 1.253 1.4312 1.4938 1.4117 1.4388 1.0247 1.3913 1.0227 1.565 1.5627 1.5495 1.5641 1.5489 1.109 1.1051 1.5453 1.1079 1.1092 1.5452 1.1076 1.104 1.5455 1.1082 1.107 1.1067 1.1105 1.4235 1.4188 1.4098 1.0971 1.4158 1.0942 1.4158 1.0959 1.4116 1.0961 1.0956 1.1012 1.1019 1.1057 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A68 A69 A70 A71 A72 A73 5 13 13 19 3 3 19 7 7 7 8 8 12 6 6 6 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 11 11 27 9 9 9 10 10 29 6 6 14 1 1 4 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 2 2 4 3 3 3 38 38 39 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 20 19 33 33 19 37 37 8 12 13 12 13 13 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 14 15 15 4 6 6 16 31 31 17 32 32 18 34 34 18 35 35 17 36 36 4 5 5 38 39 40 39 40 40 110.5324 125.0864 116.8789 118.0241 120.578 114.2296 124.808 108.6871 109.2672 109.9017 112.6764 108.8649 107.42 114.2395 106.8688 109.4093 109.663 109.2539 107.1561 112.6397 110.8992 107.8953 110.0614 108.1553 106.9646 112.2699 108.627 108.8579 110.0865 109.6127 107.2476 110.5886 110.1727 109.1198 109.7175 110.4126 106.7545 110.6748 109.984 109.8208 110.258 109.0903 106.9345 118.8693 123.1177 118.0115 122.2616 124.5856 113.1444 121.1792 119.4234 119.3965 120.9314 120.3442 118.7216 120.2145 119.7678 120.0177 120.3973 119.5845 120.0179 119.2648 120.36 120.3751 125.1514 124.4863 110.3594 103.6363 109.663 110.5528 110.9505 110.679 111.1199 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D101 D102 D103 D104 D105 D106 20 20 5 5 5 19 19 33 33 13 13 33 33 3 3 37 37 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 8 8 13 13 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 6 6 15 15 6 6 14 14 12 12 31 31 12 12 32 32 14 14 34 34 15 15 35 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 20 20 20 13 13 13 13 19 19 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 19 37 38 39 40 1 6 1 6 2 5 2 5 2 4 2 4 9 21 22 9 21 22 9 21 22 10 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-0.243 -0.3993 -179.7945 -0.0494 179.8891 179.6042 -0.4573 0.1923 -179.6517 179.5972 -0.2469 -0.167 179.8061 179.8947 -0.1323 0.0966 -179.8765 179.94 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 256.1720999999999 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|39 H 1S|2S|40 H 1S|2S 1.13244 0.85917 0.97522 0.83478 1.33297 1.03403 1.04748 0.39513 0.28015 0.23534 1.13246 0.85921 0.97713 0.82870 1.28701 1.07134 1.05347 0.38779 0.26214 0.31362 1.13251 0.85919 0.96267 0.91283 0.92459 1.32156 1.12914 0.18666 0.44194 0.36690 1.15920 0.83104 0.82373 0.75265 0.95518 1.07272 1.07629 0.14424 0.32018 0.34776 1.15956 0.83065 0.86392 0.77908 0.82827 1.04864 1.09389 0.09473 0.30605 0.30405 1.17428 0.81371 0.71583 0.61457 0.85247 0.87399 0.88645 0.05040 -0.06334 -0.04329 1.17429 0.81410 0.72195 0.65407 0.87604 0.88560 0.89995 0.17442 0.08933 0.18286 1.17427 0.81413 0.71984 0.66380 0.92157 0.88381 0.86234 0.20651 0.09424 0.13797 1.17425 0.81423 0.71937 0.64307 0.93768 0.85478 0.88095 0.21402 0.08174 0.11738 1.17426 0.81420 0.71982 0.64791 0.90048 0.85800 0.91163 0.14778 0.08527 0.16361 1.17428 0.81427 0.72324 0.61468 0.88367 0.91175 0.86927 0.14883 0.17444 0.07737 1.17436 0.81379 0.74961 0.42159 0.80080 0.90101 0.89842 0.14860 -0.13399 -0.15354 1.17456 0.81382 0.78873 0.31352 0.89265 0.77587 0.81146 0.08683 0.12712 0.08456 1.17434 0.81397 0.75150 0.53385 0.80012 0.93348 0.90278 0.22438 0.03512 0.20127 1.17433 0.81397 0.74914 0.55051 0.79888 0.93178 0.90637 0.22707 0.04985 0.20447 1.17438 0.81408 0.75436 0.53057 0.78716 0.93109 0.90453 0.20661 0.03065 0.11798 1.17438 0.81407 0.75365 0.52884 0.79088 0.92765 0.90406 0.22022 0.03168 0.11286 1.17438 0.81412 0.75495 0.53157 0.78895 0.94559 0.88769 0.18933 0.14218 0.01961 1.17448 0.81426 0.79892 0.14794 0.84709 0.82718 0.82500 0.09148 0.07363 0.11614 1.17437 0.81428 0.75630 0.66513 0.85093 0.98170 0.80835 0.13478 0.19398 0.10908 0.51367 0.27035 0.51361 0.25874 0.51633 0.27877 0.51442 0.29076 0.51565 0.28911 0.50700 0.22866 0.51359 0.25767 0.51521 0.28517 0.51532 0.27636 0.51536 0.29644 0.51822 0.22352 0.51999 0.24375 0.49221 0.19239 0.51862 0.24749 0.51924 0.24961 0.51888 0.24535 0.50138 0.20350 0.51488 0.26401 0.51055 0.22465 0.51719 0.26457 -1.8088 -3.7685 2.9634 5.1240 -115.1046 -117.0846 -116.1741 -7.4706 -2.6671 2.9683 1.0165 -0.9635 -0.0530 -7.4706 -2.6671 2.9683 64.7540 -20.3086 -33.1978 -19.6370 -2.5456 -22.4774 -4.6269 -10.2032 -6.4087 7.8028 -4276.7373 -2687.3115 -748.8251 -146.2776 -98.7806 -50.1225 37.3578 39.2018 28.4933 -1306.9871 -912.1977 -591.8193 -27.6144 -0.6300 -34.3294 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 0 0 256.1720999999999 AuxInfo=1/0/N:20,18,11,16,17,9,10,14,15,7,8,12,13,19,6,4,5,1,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,18.1,19.1/rA:40O1O1ONNCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9s10;s6;s1s4s6;s12;s12;s14;s15;s16s17;s2s4s5;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s4;s16;s17;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.062507 0.000000 5.242193 2.852991 0.000000 2.336878 2.390864 3.659164 0.000000 4.061795 2.340924 1.431235 2.323531 0.000000 2.500276 4.484286 6.138206 2.484972 4.767405 0.000000 2.844052 5.508661 7.442450 3.833181 6.081579 1.565005 0.000000 3.511879 4.741927 6.469483 3.023031 5.233052 1.562665 2.541315 0.000000 3.077109 5.601735 7.963778 4.489171 6.721614 2.615068 1.548870 2.974519 0.000000 3.626712 4.752080 6.975178 3.743350 5.880864 2.586328 2.974877 1.545334 2.542119 0.000000 3.940056 5.783482 8.175862 4.776883 7.015772 3.044742 2.569158 2.540917 1.545185 1.545478 0.000000 3.517311 5.248390 6.228384 2.909479 4.810950 1.549522 2.539811 2.590358 3.949811 3.966775 4.442325 0.000000 1.255374 3.062066 4.905853 1.411742 3.588010 1.564070 2.561647 2.543380 3.175130 3.089033 3.741338 2.509668 0.000000 3.682966 5.620096 6.344450 3.424693 4.935611 2.560721 3.106248 3.909018 4.590452 5.142411 5.435039 1.423499 3.003954 0.000000 4.802748 6.065993 6.686220 3.697961 5.349763 2.610775 3.637524 2.939847 4.960479 4.476386 5.116805 1.418762 3.666091 2.436441 0.000000 5.020253 6.679571 6.900034 4.483128 5.571532 3.871443 4.406385 5.057193 5.930352 6.409390 6.734347 2.468176 4.326489 1.409812 2.820092 0.000000 5.895437 7.063131 7.218411 4.698574 5.944394 3.907610 4.798681 4.354255 6.224879 5.891881 6.483712 2.466209 4.813703 2.815356 1.415763 2.439467 0.000000 5.993813 7.342224 7.324227 5.036844 6.052008 4.407996 5.118730 5.244405 6.643240 6.733074 7.192212 2.859275 5.089045 2.449699 2.453436 1.415806 1.411577 0.000000 2.923764 1.253021 2.451548 1.438820 1.391293 3.859838 5.084231 4.262141 5.515235 4.678078 5.769383 4.315985 2.529502 4.642630 5.050945 5.588336 5.935591 6.179179 0.000000 5.447421 3.144822 1.493840 4.443049 2.404115 6.857191 7.972860 7.376620 8.394242 7.736203 8.780540 7.044020 5.445635 6.955050 7.712661 7.545767 8.252709 8.181264 3.121140 0.000000 3.928609 6.484428 8.265356 4.625307 6.875914 2.164800 1.108990 2.823541 2.187422 3.423939 2.882561 2.671659 3.495647 3.308181 3.448548 4.397129 4.505534 4.908351 5.968124 8.893590 0.000000 2.720915 5.658341 7.485426 4.057753 6.120109 2.195467 1.105137 3.502044 2.179271 3.958884 3.514082 2.794651 2.748063 2.815692 4.073433 4.081081 5.034890 5.046045 5.212698 7.854792 1.781635 0.000000 3.898999 4.393596 5.791761 2.702943 4.642296 2.214601 3.519193 1.107874 4.005310 2.188605 3.503850 2.860017 2.782181 4.189477 2.906817 5.199091 4.236364 5.225998 3.818106 6.852046 3.825977 4.368750 0.000000 4.449761 5.837409 7.418213 3.993577 6.162020 2.176546 2.785722 1.109167 3.317647 2.164826 2.757926 2.783378 3.496283 4.153693 2.758821 5.142520 4.100557 5.128351 5.292877 8.385467 2.613314 3.810307 1.781777 0.000000 3.939652 6.613901 8.993515 5.531641 7.742062 3.548802 2.172943 3.954609 1.107601 3.503558 2.188592 4.704962 4.174859 5.193095 5.696766 6.457348 6.872427 7.208136 6.552772 9.353049 2.465675 2.518928 5.026734 4.097443 0.000000 2.422551 4.927572 7.445280 4.222866 6.287969 2.930466 2.173290 3.432127 1.103996 2.843534 2.179816 4.339378 2.905260 4.827513 5.492325 6.220570 6.753815 7.070496 5.019823 7.719531 3.086519 2.455077 4.307052 4.045826 1.780647 0.000000 3.078626 3.832937 6.270148 3.315173 5.277756 2.857357 3.365236 2.190275 2.822132 1.108199 2.184553 4.310711 2.751486 5.336807 4.993861 6.657802 6.390228 7.116035 3.976144 6.915933 4.080504 4.157321 2.544221 3.090602 3.846290 2.675974 0.000000 4.659820 5.330224 7.444182 4.482155 6.458840 3.533823 3.988447 2.175786 3.507141 1.106966 2.192544 4.760602 4.062614 6.038978 5.005817 7.228624 6.393838 7.387737 5.310189 8.306165 4.268289 5.017128 2.481939 2.497063 4.351659 3.849622 1.777848 0.000000 4.483835 6.120230 8.695072 5.505710 7.635943 4.048844 3.522866 3.505014 2.186574 2.190341 1.106662 5.502842 4.496774 6.448530 6.201741 7.778512 7.579020 8.281484 6.317022 9.210261 3.889929 4.342578 4.351557 3.773716 2.549205 2.483524 2.509048 2.537835 0.000000 4.832906 6.727754 8.965518 5.474196 7.759014 3.450894 2.875762 2.805502 2.187382 2.178187 1.110549 4.608955 4.483578 5.668615 5.059317 6.852994 6.360932 7.158215 6.591372 9.665135 2.747265 3.882842 3.792828 2.561311 2.489993 3.094981 3.094996 2.501416 1.781568 0.000000 3.104074 5.362307 6.313987 3.463980 4.933086 2.740225 2.967280 4.268301 4.310999 5.255765 5.393805 2.182733 2.799407 1.097079 3.433088 2.170143 3.912378 3.439347 4.528879 6.700968 3.417262 2.343364 4.664147 4.669937 4.846589 4.359105 5.296909 6.258426 6.312598 5.772827 0.000000 5.174454 6.191435 6.933759 3.954921 5.670083 2.840222 3.908628 2.547381 5.002198 4.044886 4.821919 2.186003 3.983896 3.437221 1.094176 3.914024 2.165745 3.434103 5.272590 8.064264 3.661093 4.585183 2.375083 2.162271 5.778339 5.605167 4.684963 4.357431 5.870882 4.665873 4.350627 0.000000 3.214464 3.203239 3.873230 1.024660 2.546203 2.555035 4.075434 2.893158 4.923055 3.938261 5.070672 2.553188 2.085889 3.243263 2.983797 4.108134 3.908931 4.397158 2.122618 4.900046 4.662769 4.402382 2.337572 3.693298 5.958371 4.862282 3.746899 4.546513 5.903505 5.597289 3.600250 3.196141 0.000000 5.499163 7.201245 7.278074 5.179931 6.018390 4.733741 5.104238 6.033412 6.594240 7.313005 7.550763 3.456324 4.999723 2.173189 3.915973 1.095908 3.434834 2.181271 6.137992 7.756306 5.145342 4.572693 6.205259 6.166418 7.035251 6.797480 7.487960 8.188186 8.559625 7.713158 2.492432 5.009931 4.922418 0.000000 6.873892 7.826534 7.810384 5.509962 6.624769 4.785441 5.698023 4.960636 7.059522 6.490373 7.147608 3.453256 5.738072 3.911388 2.176688 3.435654 1.096062 2.177594 6.694242 8.948729 5.307804 6.031571 4.724519 4.566898 7.701931 7.649021 7.059601 6.839173 8.232946 6.919772 5.008425 2.482719 4.625173 4.345097 0.000000 7.021038 8.268810 7.982030 6.016512 6.794127 5.503512 6.172009 6.308989 7.706367 7.810696 8.264941 3.954883 6.144227 3.443633 3.447609 2.184697 2.181046 1.095612 7.073619 8.828943 5.908123 6.045824 6.243376 6.142804 8.227990 8.140105 8.201144 8.434350 9.358469 8.188390 4.344195 4.337171 5.347499 2.517814 2.513915 0.000000 4.407440 3.270289 2.072630 2.532960 1.022713 4.739837 6.091691 5.311613 6.944506 6.196512 7.299527 4.452857 3.779388 4.451822 4.862561 4.870377 5.250470 5.260333 2.146181 3.056284 6.775750 6.085320 4.711185 6.122637 7.936481 6.632670 5.748803 6.796102 8.032242 7.939353 4.586743 5.294667 2.435910 5.291940 5.905656 5.919628 0.000000 6.492564 3.972119 2.054210 5.422052 3.301011 7.872272 9.022616 8.289845 9.399319 8.604028 9.706953 8.057481 6.477974 8.005236 8.645757 8.544995 9.151105 9.109304 4.065305 1.101177 9.939042 8.937905 7.693402 9.296730 10.371802 8.710893 7.758045 9.092898 10.091485 10.597955 7.786486 8.944104 5.815284 8.749387 9.782027 9.710225 3.905677 0.000000 4.873706 2.513221 2.133907 4.255081 2.682590 6.565727 7.556396 7.075675 7.802087 7.240104 8.199222 6.978910 5.065205 6.945614 7.783722 7.713209 8.479739 8.454099 2.878235 1.101919 8.545102 7.441149 6.658595 8.137033 8.733079 7.035268 6.332419 7.836038 8.529806 9.150493 6.577466 8.100272 4.905965 7.953871 9.240842 9.196451 3.526063 1.815090 0.000000 5.526800 3.771006 2.147976 4.661055 2.678211 6.955480 8.001183 7.678059 8.557521 8.164721 9.109879 6.974932 5.570774 6.666518 7.693372 7.127265 8.099018 7.841576 3.529318 1.105675 8.898867 7.746766 7.227524 8.646427 9.461611 7.900179 7.405385 8.832340 9.609184 9.966772 6.356276 8.184300 5.093611 7.194077 8.839498 8.413815 3.033901 1.815218 1.820645 0.000000 0.3849361 0.2511451 0.1775262 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= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11487 LenP2D= 36776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.24D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -917.076041696359 -916.822119615377 0.253922080982 -917.378719655415 -0.556600040038 -917.495411391523 -0.116691736108 -917.523996928419 -0.028585536897 -917.534644397660 -0.010647469240 -917.535044195549 -0.000399797889 -917.535071337475 -0.000027141926 -917.535074657123 -0.000003319648 -917.535145542884 -0.000070885761 -917.535144858100 0.000000684784 -917.535146036865 -0.000001178765 -917.535146072854 -0.000000035990 -917.535146116954 -0.000000044100 -917.535146119169 -0.000000002216 -917.535146119244 -0.000000000075 -917.535146119297 -0.000000000053 -917.535146119 17 9.139574425508e+02 -5.343589645595e+03 1.910646272285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.11635861e-01 -1.48264280e+00 1.16588657e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 7 7 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 1 1 1 1 1 0.007881589 0.041966192 -0.059215334 0.023546720 0.052115882 -0.032646439 0.025317812 0.010210039 0.008892703 0.002263601 -0.002820509 0.002277423 -0.032420242 0.002162199 0.000064411 -0.000810836 0.000180712 -0.001075819 -0.002330754 0.000974422 -0.007685368 -0.001941461 -0.001056964 0.006642534 0.001456517 0.008977573 -0.009439834 0.002424068 0.004846748 0.005362566 -0.002166676 0.007783471 -0.000124836 0.004623548 0.007872783 0.001992686 0.002547800 -0.043325237 0.054306579 0.002200245 0.001038539 -0.006258209 -0.003782407 0.001629222 0.007621013 0.003379482 -0.004983222 -0.008993728 -0.004942976 -0.004690018 0.008027692 -0.000656664 -0.011027201 -0.000070302 -0.027994029 -0.055952059 0.031526440 0.006607343 0.007482726 0.003408987 0.000358360 -0.000709874 0.001896954 0.000740079 -0.000431345 0.001399059 0.001508170 -0.001255668 0.000754186 0.000261326 0.002939370 -0.001741354 -0.002209960 -0.000673699 -0.000028189 -0.004651936 -0.002274672 0.003332887 -0.000342844 -0.000373008 -0.000697477 -0.000252459 -0.000544059 0.001151656 0.000196655 0.000474204 -0.000147552 -0.001583589 -0.002052239 0.001726631 0.001898734 0.002465800 -0.002358700 0.000188171 0.000449878 0.002437537 -0.001005030 0.000742749 -0.000480695 0.001435173 -0.002194730 -0.003142039 -0.001913267 -0.002312176 0.003476562 -0.000244191 -0.004897455 0.000124259 -0.009424847 -0.006936730 -0.000341700 0.006985096 0.000830929 -0.005113900 0.001178815 0.001274810 -0.003224048 0.001674866 -0.007907384 -0.003637243 0.059215334 0.013800432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -917.553101259980 -917.553119008507 -0.000017748527 -917.553118792683 0.000000215824 -917.553119085843 -0.000000293160 -917.553119113946 -0.000000028102 -917.553119120193 -0.000000006248 -917.553119120479 -0.000000000286 -917.553119120543 -0.000000000064 -917.553119120534 0.000000000009 -917.553119121 9 9.130503006315e+02 -5.313906770072e+03 1.896398090523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 -18.818725 -18.749207 -18.745937 -14.076605 -14.044724 -10.042978 -10.014553 -9.941540 -9.935045 -9.929596 -9.919213 -9.918425 -9.917944 -9.917593 -9.915067 -9.904696 -9.893450 -9.889590 -9.885039 -9.878925 -1.009534 -0.968722 -0.948773 -0.861089 -0.798724 -0.788064 -0.758725 -0.706728 -0.687514 -0.668942 -0.660571 -0.641096 -0.598947 -0.570327 -0.562423 -0.550535 -0.537711 -0.527640 -0.523620 -0.497761 -0.476466 -0.471563 -0.432923 -0.427469 -0.418197 -0.413421 -0.402319 -0.398186 -0.393779 -0.385074 -0.384122 -0.374692 -0.370344 -0.364059 -0.355668 -0.343303 -0.341613 -0.332806 -0.328007 -0.323896 -0.322749 -0.311852 -0.308565 -0.294916 -0.273498 -0.268364 -0.260148 -0.251556 -0.244575 -0.239581 -0.235497 -0.223897 -0.221989 -0.203624 -0.063499 -0.053793 -0.046104 -0.006125 -0.000322 0.037649 0.068801 0.077008 0.079943 0.083017 0.091769 0.106232 0.111842 0.116598 0.119042 0.121080 0.122123 0.126851 0.135134 0.142912 0.154938 0.156040 0.163834 0.170305 0.170920 0.174295 0.176752 0.180035 0.187157 0.188520 0.200268 0.203479 0.212514 0.216332 0.222260 0.224614 0.230012 0.235676 0.244708 0.250621 0.256876 0.258918 0.262304 0.271776 0.273585 0.280409 0.286989 0.294342 0.306195 0.310317 0.318755 0.320244 0.333594 0.335759 0.345052 0.349450 0.354118 0.357058 0.367010 0.375021 0.380166 0.384707 0.397687 0.406675 0.409781 0.412997 0.415469 0.431410 0.439620 0.443565 0.452872 0.457004 0.472332 0.477528 0.487531 0.491600 0.500376 0.511488 0.526244 0.530093 0.544684 0.560093 0.564331 0.575443 0.586836 0.597531 0.610737 0.619140 0.632312 0.634748 0.651591 0.655542 0.685228 0.692717 0.726931 0.737812 0.753986 0.771637 0.774302 0.806649 0.818638 0.844499 0.858195 0.867264 0.872953 0.878970 0.887339 0.902068 0.905468 0.919814 0.927568 0.948565 0.959432 0.970078 0.977527 1.014326 1.016740 1.020282 1.037056 1.046714 1.078172 1.083828 1.096177 1.108247 1.119174 1.126303 1.135015 1.148904 1.162746 1.175085 1.183391 1.199725 1.234051 1.246463 1.259398 1.300096 1.335639 1.353544 1.403951 1.435022 1.481109 1.488428 1.527257 1.625662 1.678333 1.775454 22.315562 22.395098 22.491527 22.510456 22.523508 22.550720 22.566160 22.619318 22.634516 22.654799 22.676308 22.687330 22.703453 22.753836 22.773293 31.401517 31.496415 41.466111 41.539520 41.575715 29.118952 29.116371 29.117244 22.047119 22.044041 15.959342 15.956753 15.958092 15.957052 15.954648 15.955420 15.955347 15.956187 15.954438 15.954243 15.956949 15.957216 15.957593 15.958416 15.957657 2.358899 2.476958 2.708332 2.205316 1.733124 1.944916 1.412822 1.474915 1.579080 1.426222 1.615780 1.672611 1.700336 1.526165 1.442139 1.595892 1.490472 1.523055 1.468756 1.317992 1.013236 1.794146 1.348743 1.195682 1.333891 1.261287 1.274325 1.293753 1.272218 1.211265 1.086597 2.014327 1.504567 2.095392 1.279379 1.291682 1.483261 1.200994 1.649917 1.505303 1.303207 1.449947 1.379702 1.188803 1.173713 1.393067 1.348070 2.241370 2.033776 1.172776 1.614568 2.053152 2.255671 2.340498 2.006162 1.408708 1.615915 2.314061 2.875859 1.384336 1.569261 1.641740 1.331881 1.871460 1.291957 1.319331 1.198497 1.245264 1.202134 1.204477 1.199794 1.239721 1.325674 1.000366 1.772867 1.324527 1.398406 1.031317 1.455437 1.154320 1.532834 1.557897 1.658130 1.439000 1.439612 1.262643 1.337100 1.323579 1.242576 1.212392 1.260912 1.251865 1.541753 1.438206 1.396179 1.587348 1.484796 1.520996 1.460611 1.516298 1.392280 1.616419 1.846663 2.092423 1.472825 1.610985 1.832011 2.014490 1.682520 2.009819 1.731986 1.656563 1.711199 1.970168 1.486657 1.751049 2.027006 1.702426 1.854583 2.071966 2.267979 2.068433 2.502917 2.187314 2.104229 1.824233 2.329202 2.927363 2.330363 2.248561 2.523447 2.392757 2.475491 2.308065 2.090142 1.936533 2.294111 2.110854 2.201939 2.263593 2.269698 2.924726 2.091317 2.038271 2.018566 2.395103 2.408070 2.220863 2.238842 2.489025 2.297884 2.544614 2.471217 2.764571 2.533709 2.744327 2.570722 2.796638 2.674846 2.878972 2.807017 2.818964 2.804680 2.757492 2.814767 2.932232 2.950377 2.882600 2.947663 2.941538 2.899901 3.080705 2.829044 2.955423 2.699718 2.819726 2.730575 2.812856 2.783566 2.657427 2.733441 2.611424 2.674486 2.799154 2.760924 2.745155 3.089186 2.825683 2.771346 3.097112 3.224426 2.793003 2.793471 3.156083 3.042860 3.681670 3.149294 5.195095 5.102406 5.204702 57.406939 57.395795 57.401453 57.392348 57.415366 57.406007 57.408852 57.407323 57.403468 57.396466 57.397392 57.374331 57.388735 57.402937 57.381571 80.072203 80.074668 105.845554 105.846498 105.841311 9.130503006315D+02 PT6497.100S 2018-01-10T21:11:51.000+01:00 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 39 40 O O O N N 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 H H H H H -0.126718 -0.172857 -0.237986 -0.483001 -0.308845 0.124930 -0.472624 -0.478471 -0.437456 -0.422963 -0.391798 0.379354 0.130875 -0.370811 -0.406377 -0.251406 -0.258280 -0.248370 0.283873 -0.488891 0.215977 0.227654 0.204902 0.194817 0.195244 0.264341 0.228740 0.199616 0.208326 0.188197 0.258254 0.236260 0.315401 0.233895 0.231151 0.235773 0.295121 0.221108 0.264795 0.218245 0.00000 -10.04298 -10.01455 -9.94154 -9.93505 -9.92960 -9.91921 -9.91842 -9.91794 -9.91759 -9.91507 -9.90470 -9.89345 -9.88959 -9.88504 -9.87893 -1.00953 -0.96872 -0.94877 -0.86109 -0.79872 -0.78806 -0.75872 -0.70673 -0.68751 -0.66894 -0.66057 -0.64110 -0.59895 -0.57033 -0.56242 -0.55054 -0.53771 -0.52764 -0.52362 -0.49776 -0.47647 -0.47156 -0.43292 -0.42747 -0.41820 -0.41342 -0.40232 -0.39819 -0.39378 -0.38507 -0.38412 -0.37469 -0.37034 -0.36406 -0.35567 -0.34330 -0.34161 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|39 H 1S|2S|40 H 1S|2S 1.13252 0.85913 0.97651 0.85702 1.32135 1.02386 1.03108 0.42025 0.31381 0.25699 1.13254 0.85915 0.97895 0.84944 1.27679 1.05524 1.04339 0.40394 0.24163 0.37347 1.13262 0.85908 0.97008 0.92834 0.84782 1.37999 1.10688 0.16104 0.45669 0.35744 1.15917 0.83107 0.82342 0.73630 0.95887 1.09271 1.06558 0.14236 0.34453 0.31520 1.15926 0.83112 0.83612 0.70048 0.83598 0.98531 1.22602 0.11262 0.17363 0.47535 1.17434 0.81373 0.71451 0.63143 0.84413 0.85727 0.88448 0.05976 -0.05947 -0.02151 1.17431 0.81413 0.72257 0.65676 0.87657 0.88064 0.89387 0.17815 0.09415 0.16587 1.17429 0.81413 0.71949 0.67287 0.91780 0.87929 0.85935 0.19515 0.09983 0.14152 1.17427 0.81423 0.72042 0.64496 0.93614 0.84931 0.87827 0.20440 0.08935 0.11847 1.17428 0.81420 0.71955 0.65552 0.90240 0.85188 0.90694 0.15303 0.08726 0.15203 1.17430 0.81427 0.72303 0.62304 0.88101 0.91016 0.86231 0.15166 0.17258 0.07532 1.17442 0.81382 0.74814 0.45550 0.77358 0.89185 0.90760 0.19852 -0.12478 -0.21991 1.17461 0.81389 0.78840 0.31016 0.89245 0.75424 0.80644 0.08581 0.13158 0.07052 1.17437 0.81401 0.75131 0.55029 0.77245 0.92561 0.91900 0.23413 0.03424 0.18863 1.17437 0.81400 0.74824 0.57448 0.77262 0.92330 0.92198 0.25184 0.03358 0.21601 1.17441 0.81410 0.75394 0.54259 0.76244 0.92347 0.91894 0.23369 0.03226 0.09861 1.17441 0.81409 0.75350 0.53927 0.76378 0.91881 0.92096 0.23872 0.03049 0.09086 1.17442 0.81415 0.75482 0.54327 0.76466 0.93957 0.89866 0.22570 0.13941 -0.00968 1.17447 0.81436 0.79214 0.14244 0.83783 0.85955 0.79334 0.10745 0.03183 0.14776 1.17441 0.81430 0.75390 0.68023 0.87132 0.96378 0.78563 0.14852 0.19813 0.10426 0.51298 0.27776 0.51454 0.26684 0.51554 0.28663 0.51317 0.28818 0.51472 0.29465 0.51073 0.22895 0.51268 0.25518 0.51461 0.28951 0.51501 0.27754 0.51385 0.30351 0.51510 0.23507 0.51856 0.22450 0.48921 0.18201 0.51577 0.25436 0.51591 0.25582 0.51551 0.25172 0.48885 0.19109 0.51158 0.25782 0.50766 0.21908 0.51253 0.27392 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 39 40 O O O N N 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 H H H H H -0.192523 -0.214552 -0.199968 -0.469198 -0.335877 0.101325 -0.457008 -0.473735 -0.429826 -0.417089 -0.387675 0.381256 0.171915 -0.364033 -0.430405 -0.254470 -0.244902 -0.244971 0.298829 -0.494469 0.209263 0.218615 0.197835 0.198647 0.190633 0.260317 0.232144 0.195885 0.207457 0.182639 0.249827 0.256942 0.328782 0.229871 0.228265 0.232776 0.320062 0.230606 0.273255 0.213555 0.00000 -4.96351889e-01 -1.94298358e+00 5.46832171e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2616 -4.9386 1.3899 5.2833 -113.1497 -116.9976 -117.4198 -10.6933 -8.1534 2.3176 2.7060 -1.1419 -1.5641 -10.6933 -8.1534 2.3176 85.5416 -32.8510 -52.4119 -21.0702 -3.7626 -54.1686 -14.6951 -9.8883 -15.1030 5.4967 -4087.4588 -2796.6453 -779.9155 -109.0599 -213.9159 -32.8394 30.5655 -30.7735 39.1079 -1329.1056 -932.6629 -606.3640 -8.4649 -24.8721 -1.2486 0 -917.5531191 5.811E-9 3.744E-5 2.0118423,-0.8489867,-1.1628556,-7.9502071,-6.0618327,1.723107 C01 [X(C15H20N2O3)] -0.4963519 -1.9429836 0.5468322 @ 0.000007150 -0.000093846 0.000109248 0.000013098 0.000061517 0.000006466 0.000089279 0.000005924 0.000018927 0.000059052 0.000050645 -0.000032584 0.000048322 0.000017051 -0.000109756 -0.000135217 -0.000048613 0.000027391 0.000048683 0.000002272 0.000000034 0.000040961 -0.000033964 0.000025240 -0.000006205 0.000022608 0.000011575 0.000010027 0.000009790 -0.000030352 0.000002784 0.000004360 0.000007571 0.000041386 0.000009259 -0.000061778 0.000051645 0.000106940 -0.000068946 -0.000018052 0.000011742 0.000044612 -0.000006532 -0.000032090 -0.000008852 -0.000005945 0.000003952 0.000030781 0.000010004 0.000030311 -0.000017753 -0.000000456 0.000017322 -0.000026077 -0.000169581 -0.000120693 0.000024330 -0.000001250 -0.000017591 0.000039323 -0.000014009 0.000002217 0.000008322 -0.000004743 0.000006381 0.000004314 0.000004785 0.000014032 -0.000010329 -0.000008373 -0.000007788 -0.000021006 0.000000021 -0.000015181 0.000013794 0.000009211 0.000005821 0.000009540 -0.000006255 -0.000007840 0.000005970 -0.000007188 -0.000015298 0.000015626 0.000009827 -0.000009768 0.000016985 -0.000001856 -0.000007613 0.000007072 -0.000001767 -0.000006149 -0.000006622 0.000006114 -0.000002800 0.000004903 -0.000016066 0.000013250 0.000008156 -0.000006241 0.000013175 -0.000008738 -0.000001038 0.000007780 -0.000011412 0.000004596 0.000009351 -0.000012191 -0.000033769 -0.000003021 0.000013472 0.000012445 -0.000006741 -0.000019638 -0.000016188 -0.000006434 -0.000004806 -0.000008659 0.000009732 -0.000002814 256.1720999999999 AuxInfo=1/0/N:20,18,11,16,17,9,10,14,15,7,8,12,13,19,6,4,5,1,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,18.1,19.1/rA:40O1O1ONNCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9s10;s6;s1s4s6;s12;s12;s14;s15;s16s17;s2s4s5;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s4;s16;s17;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000239053 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:20,18,11,16,17,9,10,14,15,7,8,12,13,19,6,4,5,1,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,18.1,19.1/rA:40O1O1ONNCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9s10;s6;s1s4s6;s12;s12;s14;s15;s16s17;s2s4s5;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s4;s16;s17;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30581.inp" -scrdir="/scratch/" chk=000239053-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 000239053 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 16 16 16 14 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 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 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| 0.000226 0.000057 0.037037 0.011675 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.152441e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1586.9052076901 240 560 240 74 74 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 40 40 40 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 0 0 256.1720999999999 AuxInfo=1/0/N:20,18,11,16,17,9,10,14,15,7,8,12,13,19,6,4,5,1,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,18.1,19.1/rA:40O1O1ONNCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9s10;s6;s1s4s6;s12;s12;s14;s15;s16s17;s2s4s5;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s4;s16;s17;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.062508 0.000000 5.242193 2.852991 0.000000 2.336878 2.390864 3.659163 0.000000 4.061795 2.340924 1.431235 2.323530 0.000000 2.500275 4.484286 6.138206 2.484972 4.767404 0.000000 2.844051 5.508661 7.442450 3.833181 6.081579 1.565005 0.000000 3.511880 4.741928 6.469484 3.023032 5.233052 1.562665 2.541316 0.000000 3.077109 5.601735 7.963778 4.489171 6.721614 2.615068 1.548870 2.974520 0.000000 3.626713 4.752081 6.975179 3.743351 5.880864 2.586328 2.974877 1.545335 2.542119 0.000000 3.940056 5.783483 8.175862 4.776884 7.015772 3.044742 2.569158 2.540918 1.545185 1.545478 0.000000 3.517311 5.248391 6.228384 2.909480 4.810950 1.549522 2.539811 2.590357 3.949811 3.966775 4.442325 0.000000 1.255373 3.062067 4.905853 1.411742 3.588010 1.564070 2.561647 2.543381 3.175130 3.089034 3.741338 2.509669 0.000000 3.682966 5.620096 6.344451 3.424694 4.935612 2.560721 3.106248 3.909018 4.590452 5.142412 5.435039 1.423499 3.003955 0.000000 4.802748 6.065993 6.686220 3.697962 5.349763 2.610775 3.637524 2.939846 4.960479 4.476386 5.116805 1.418762 3.666092 2.436441 0.000000 5.020252 6.679571 6.900033 4.483127 5.571531 3.871443 4.406385 5.057193 5.930352 6.409390 6.734347 2.468176 4.326489 1.409811 2.820092 0.000000 5.895437 7.063131 7.218410 4.698574 5.944393 3.907611 4.798681 4.354254 6.224879 5.891881 6.483712 2.466209 4.813704 2.815356 1.415763 2.439467 0.000000 5.993813 7.342224 7.324227 5.036844 6.052008 4.407996 5.118730 5.244404 6.643240 6.733074 7.192212 2.859275 5.089045 2.449699 2.453436 1.415807 1.411577 0.000000 2.923764 1.253021 2.451548 1.438819 1.391294 3.859837 5.084231 4.262141 5.515234 4.678078 5.769383 4.315985 2.529501 4.642630 5.050944 5.588335 5.935591 6.179179 0.000000 5.447421 3.144822 1.493840 4.443049 2.404116 6.857191 7.972860 7.376621 8.394242 7.736203 8.780540 7.044021 5.445634 6.955051 7.712661 7.545767 8.252709 8.181264 3.121141 0.000000 3.928609 6.484429 8.265356 4.625308 6.875914 2.164800 1.108990 2.823542 2.187423 3.423940 2.882561 2.671659 3.495648 3.308181 3.448548 4.397129 4.505534 4.908351 5.968123 8.893591 0.000000 2.720915 5.658342 7.485426 4.057753 6.120109 2.195467 1.105138 3.502045 2.179272 3.958884 3.514082 2.794651 2.748063 2.815692 4.073432 4.081080 5.034890 5.046045 5.212697 7.854792 1.781635 0.000000 3.899000 4.393596 5.791761 2.702943 4.642296 2.214601 3.519193 1.107874 4.005310 2.188606 3.503850 2.860017 2.782182 4.189477 2.906816 5.199090 4.236364 5.225998 3.818105 6.852047 3.825977 4.368750 0.000000 4.449762 5.837409 7.418213 3.993577 6.162019 2.176547 2.785723 1.109166 3.317648 2.164826 2.757927 2.783378 3.496283 4.153693 2.758820 5.142520 4.100557 5.128350 5.292877 8.385467 2.613315 3.810307 1.781777 0.000000 3.939652 6.613902 8.993515 5.531641 7.742062 3.548801 2.172943 3.954609 1.107601 3.503558 2.188591 4.704962 4.174859 5.193095 5.696765 6.457348 6.872427 7.208136 6.552771 9.353049 2.465675 2.518928 5.026734 4.097444 0.000000 2.422551 4.927573 7.445279 4.222866 6.287968 2.930466 2.173290 3.432128 1.103996 2.843535 2.179817 4.339378 2.905260 4.827512 5.492325 6.220569 6.753814 7.070495 5.019822 7.719531 3.086519 2.455077 4.307053 4.045826 1.780647 0.000000 3.078626 3.832937 6.270148 3.315173 5.277756 2.857357 3.365236 2.190276 2.822132 1.108200 2.184554 4.310711 2.751486 5.336807 4.993861 6.657802 6.390228 7.116035 3.976144 6.915933 4.080505 4.157321 2.544221 3.090602 3.846290 2.675974 0.000000 4.659820 5.330225 7.444183 4.482156 6.458840 3.533824 3.988447 2.175787 3.507141 1.106966 2.192545 4.760602 4.062615 6.038978 5.005817 7.228624 6.393838 7.387737 5.310189 8.306166 4.268290 5.017129 2.481940 2.497063 4.351660 3.849623 1.777849 0.000000 4.483835 6.120230 8.695072 5.505710 7.635943 4.048844 3.522866 3.505015 2.186574 2.190341 1.106662 5.502842 4.496774 6.448530 6.201740 7.778511 7.579020 8.281483 6.317021 9.210261 3.889929 4.342578 4.351557 3.773716 2.549205 2.483524 2.509048 2.537835 0.000000 4.832906 6.727755 8.965519 5.474197 7.759014 3.450895 2.875762 2.805503 2.187382 2.178187 1.110549 4.608955 4.483578 5.668615 5.059317 6.852995 6.360932 7.158215 6.591372 9.665136 2.747266 3.882843 3.792828 2.561311 2.489993 3.094981 3.094996 2.501416 1.781568 0.000000 3.104074 5.362308 6.313987 3.463980 4.933086 2.740226 2.967280 4.268302 4.311000 5.255766 5.393806 2.182733 2.799408 1.097079 3.433088 2.170143 3.912378 3.439347 4.528879 6.700968 3.417262 2.343364 4.664147 4.669937 4.846590 4.359106 5.296909 6.258427 6.312598 5.772828 0.000000 5.174454 6.191436 6.933759 3.954921 5.670083 2.840222 3.908628 2.547380 5.002198 4.044886 4.821919 2.186003 3.983897 3.437221 1.094176 3.914024 2.165746 3.434104 5.272589 8.064265 3.661093 4.585183 2.375082 2.162271 5.778339 5.605166 4.684963 4.357431 5.870881 4.665872 4.350628 0.000000 3.214464 3.203239 3.873230 1.024659 2.546202 2.555035 4.075434 2.893158 4.923055 3.938261 5.070672 2.553188 2.085889 3.243264 2.983797 4.108134 3.908930 4.397158 2.122618 4.900047 4.662769 4.402382 2.337571 3.693298 5.958370 4.862282 3.746899 4.546513 5.903504 5.597289 3.600250 3.196141 0.000000 5.499162 7.201245 7.278074 5.179931 6.018390 4.733741 5.104238 6.033412 6.594240 7.313005 7.550763 3.456324 4.999723 2.173189 3.915974 1.095908 3.434834 2.181271 6.137991 7.756306 5.145342 4.572693 6.205258 6.166418 7.035251 6.797479 7.487960 8.188186 8.559625 7.713158 2.492432 5.009931 4.922418 0.000000 6.873891 7.826534 7.810384 5.509961 6.624768 4.785441 5.698023 4.960636 7.059522 6.490373 7.147608 3.453255 5.738073 3.911387 2.176688 3.435654 1.096062 2.177594 6.694241 8.948729 5.307804 6.031570 4.724518 4.566897 7.701931 7.649020 7.059601 6.839173 8.232946 6.919772 5.008425 2.482720 4.625173 4.345097 0.000000 7.021038 8.268811 7.982031 6.016512 6.794127 5.503513 6.172009 6.308989 7.706367 7.810696 8.264941 3.954883 6.144227 3.443633 3.447609 2.184698 2.181046 1.095612 7.073619 8.828944 5.908122 6.045824 6.243376 6.142804 8.227990 8.140104 8.201144 8.434351 9.358469 8.188390 4.344195 4.337171 5.347499 2.517814 2.513914 0.000000 4.407440 3.270288 2.072630 2.532959 1.022712 4.739837 6.091691 5.311613 6.944506 6.196512 7.299526 4.452857 3.779387 4.451822 4.862561 4.870376 5.250469 5.260333 2.146181 3.056284 6.775750 6.085319 4.711185 6.122636 7.936480 6.632669 5.748802 6.796102 8.032241 7.939352 4.586743 5.294667 2.435910 5.291940 5.905656 5.919629 0.000000 6.492564 3.972118 2.054211 5.422052 3.301011 7.872272 9.022616 8.289845 9.399319 8.604028 9.706953 8.057482 6.477974 8.005236 8.645757 8.544994 9.151105 9.109304 4.065306 1.101177 9.939042 8.937905 7.693402 9.296730 10.371801 8.710893 7.758045 9.092898 10.091485 10.597956 7.786486 8.944104 5.815285 8.749387 9.782027 9.710225 3.905677 0.000000 4.873706 2.513220 2.133907 4.255080 2.682590 6.565726 7.556396 7.075675 7.802087 7.240105 8.199221 6.978910 5.065204 6.945614 7.783722 7.713208 8.479738 8.454099 2.878235 1.101919 8.545102 7.441148 6.658595 8.137033 8.733079 7.035268 6.332419 7.836038 8.529805 9.150493 6.577466 8.100272 4.905964 7.953870 9.240841 9.196452 3.526063 1.815090 0.000000 5.526800 3.771006 2.147977 4.661055 2.678212 6.955480 8.001184 7.678060 8.557521 8.164722 9.109880 6.974933 5.570774 6.666519 7.693372 7.127265 8.099018 7.841577 3.529319 1.105675 8.898868 7.746766 7.227525 8.646427 9.461611 7.900179 7.405385 8.832341 9.609184 9.966772 6.356276 8.184300 5.093611 7.194077 8.839498 8.413816 3.033902 1.815218 1.820645 0.000000 C15H20N2O3 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 0 0 256.1720999999999 AuxInfo=1/0/N:20,18,11,16,17,9,10,14,15,7,8,12,13,19,6,4,5,1,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,18.1,19.1/rA:40O1O1ONNCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9s10;s6;s1s4s6;s12;s12;s14;s15;s16s17;s2s4s5;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s4;s16;s17;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3849361 0.2511451 0.1775262 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11487 LenP2D= 36776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.24D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -917.094048195585 -916.684676254121 0.409371941465 -917.383684585269 -0.699008331148 -917.508957488918 -0.125272903649 -917.547529994975 -0.038572506057 -917.552760086570 -0.005230091595 -917.553075476202 -0.000315389631 -917.553119836068 -0.000044359866 -917.553126425337 -0.000006589270 -917.553163676702 -0.000037251365 -917.553162583598 0.000001093104 -917.553164136637 -0.000001553039 -917.553164161416 -0.000000024780 -917.553164209059 -0.000000047643 -917.553164212411 -0.000000003352 -917.553164212633 -0.000000000222 -917.553164212675 -0.000000000041 -917.553164212663 0.000000000012 -917.553164213 18 9.130500626588e+02 -5.313906297512e+03 1.896397862951e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208079. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.27D+02 6.73D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.29D+02 2.08D+00. 120 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 4.79D-01 5.37D-02. 120 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 2.42D-04 1.42D-03. 73 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 3.48D-08 1.25D-05. 5 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.70D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 9.10D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 560 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.829 0.052 210.159 6.161 -4.295 154.472 264.194 -10.818 374.941 20.929 -29.240 314.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3696.300S 2018-01-10T21:27:33.000+01:00 -18.81872 -18.74920 -18.74594 -14.07661 -14.04472 -10.04298 -10.01455 -9.94154 -9.93504 -9.92959 -9.91922 -9.91843 -9.91795 -9.91760 -9.91507 -9.90470 -9.89345 -9.88960 -9.88505 -9.87893 -1.00953 -0.96872 -0.94877 -0.86109 -0.79873 -0.78807 -0.75873 -0.70673 -0.68752 -0.66894 -0.66057 -0.64110 -0.59895 -0.57033 -0.56242 -0.55054 -0.53771 -0.52764 -0.52362 -0.49776 -0.47647 -0.47156 -0.43293 -0.42748 -0.41820 -0.41343 -0.40232 -0.39819 -0.39378 -0.38507 -0.38412 -0.37469 -0.37034 -0.36406 -0.35567 -0.34330 -0.34161 -0.33281 -0.32801 -0.32389 -0.32275 -0.31185 -0.30857 -0.29492 -0.27350 -0.26836 -0.26015 -0.25156 -0.24457 -0.23958 -0.23550 -0.22390 -0.22199 -0.20362 -0.06350 -0.05379 -0.04611 -0.00612 -0.00032 0.03765 0.06880 0.07701 0.07994 0.08301 0.09177 0.10623 0.11184 0.11660 0.11904 0.12108 0.12213 0.12685 0.13513 0.14291 0.15494 0.15604 0.16383 0.17031 0.17092 0.17430 0.17675 0.18003 0.18716 0.18852 0.20027 0.20348 0.21251 0.21633 0.22227 0.22462 0.23002 0.23568 0.24471 0.25062 0.25688 0.25891 0.26231 0.27177 0.27358 0.28042 0.28698 0.29431 0.30620 0.31032 0.31873 0.32024 0.33359 0.33575 0.34504 0.34945 0.35411 0.35705 0.36699 0.37501 0.38017 0.38470 0.39768 0.40667 0.40976 0.41298 0.41546 0.43141 0.43962 0.44355 0.45287 0.45700 0.47234 0.47752 0.48752 0.49160 0.50037 0.51149 0.52624 0.53009 0.54468 0.56009 0.56433 0.57545 0.58682 0.59754 0.61071 0.61913 0.63230 0.63473 0.65153 0.65554 0.68524 0.69273 0.72694 0.73780 0.75399 0.77163 0.77432 0.80665 0.81864 0.84450 0.85820 0.86727 0.87295 0.87897 0.88733 0.90208 0.90548 0.91981 0.92757 0.94855 0.95942 0.97007 0.97751 1.01433 1.01674 1.02027 1.03705 1.04671 1.07818 1.08383 1.09618 1.10824 1.11918 1.12630 1.13502 1.14890 1.16275 1.17508 1.18338 1.19973 1.23406 1.24647 1.25939 1.30010 1.33563 1.35354 1.40395 1.43503 1.48110 1.48842 1.52726 1.62566 1.67832 1.77546 22.31556 22.39510 22.49153 22.51046 22.52350 22.55071 22.56616 22.61931 22.63451 22.65479 22.67630 22.68732 22.70345 22.75384 22.77329 31.40152 31.49642 41.46611 41.53952 41.57572 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 39 40 O O O N N 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 H H H H H -0.192582 -0.214517 -0.199967 -0.469199 -0.335908 0.101367 -0.457055 -0.473861 -0.429729 -0.417106 -0.387799 0.381232 0.172016 -0.363998 -0.430460 -0.254480 -0.244886 -0.244945 0.298806 -0.494449 0.209264 0.218604 0.197851 0.198677 0.190634 0.260302 0.232170 0.195913 0.207482 0.182681 0.249825 0.256957 0.328768 0.229885 0.228266 0.232765 0.320071 0.230601 0.273253 0.213550 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 O O O N N C C C C C C C C C C C C C C C -0.192582 -0.214517 -0.199967 -0.140431 -0.015836 0.101367 -0.029187 -0.077333 0.021207 0.010977 0.002364 0.381232 0.172016 -0.114173 -0.173502 -0.024595 -0.016620 -0.012180 0.298806 0.222954 0.00000 -5.74065645e-01 1.93755469e+00 -4.86500135e-01 1.82829106e+02 5.15830135e-02 2.10158673e+02 6.16069914e+00 -4.29535807e+00 1.54471869e+02 -3.8063 -0.0007 -0.0005 -0.0002 6.9550 12.6949 20.2271 25.0597 34.3236 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6531 24.9925 34.1745 47.4998 71.7626 93.2100 108.5114 125.1077 131.9974 142.3677 193.5481 195.8534 220.1681 242.9200 277.0981 280.3751 284.6440 327.6035 345.9150 362.2263 383.9701 401.7726 407.3094 453.7837 476.3829 482.3549 519.1419 541.6568 564.2305 616.5600 635.7439 668.3260 685.2123 707.6280 717.0300 764.4664 782.0682 799.0332 834.2841 845.1313 857.7710 869.3984 902.3132 911.7151 921.4188 932.5975 937.0934 957.5692 981.8193 990.1425 998.7581 1005.3096 1025.5382 1034.4391 1060.7901 1071.1116 1091.4264 1105.0869 1106.2373 1126.2350 1146.7746 1157.7590 1165.0762 1174.2535 1190.4458 1196.5232 1200.7692 1206.2701 1261.3084 1277.0011 1282.7519 1317.9168 1328.2686 1340.0052 1343.6155 1345.6240 1358.5709 1376.4940 1397.1225 1415.0789 1419.5011 1433.2142 1439.7858 1452.2890 1462.7432 1466.6180 1473.1755 1479.9145 1480.4229 1482.8824 1586.2526 1608.0494 1625.8554 1674.5963 2961.0070 2968.3144 2979.2952 2980.4834 2984.2829 2995.5865 3025.9656 3032.1041 3041.9525 3050.8589 3070.9795 3098.5529 3120.2207 3128.1938 3133.2183 3141.2925 3156.0158 3167.3343 3499.1486 3528.8019 6.4975 4.9235 3.8883 4.2739 4.4423 4.7476 4.1167 3.1994 4.0421 3.6521 1.3777 3.0227 4.2768 2.7918 2.8605 4.6002 3.3333 3.1118 1.6186 3.0428 2.6899 2.9274 3.0386 3.7629 3.3601 3.3863 1.9569 2.2776 1.2966 6.3442 5.1628 6.1343 5.9916 2.0235 4.0848 2.0930 1.5700 2.1065 3.6048 4.1024 1.2799 2.6813 2.4665 2.4964 1.8401 1.5833 2.1676 4.9966 1.4191 5.6124 1.3145 3.1755 5.3125 2.2441 1.9210 1.7741 1.4726 1.6223 1.2590 2.2895 1.8638 1.5625 2.0581 1.0560 2.6921 1.8438 1.4325 2.0794 1.3447 1.2149 1.4470 1.3202 1.3845 1.4021 1.3721 1.4452 1.4315 5.6175 1.3587 1.5295 1.4935 2.2211 1.0596 1.0973 1.0945 1.0827 1.0967 1.0551 1.0934 2.0434 5.8361 5.8986 6.2543 10.0782 1.0643 1.0594 1.0629 1.0630 1.0299 1.0651 1.1000 1.0952 1.1037 1.0976 1.0997 1.1033 1.0860 1.0872 1.1054 1.0931 1.0947 1.0993 1.0767 1.0805 0.0013 0.0018 0.0027 0.0057 0.0135 0.0243 0.0286 0.0295 0.0415 0.0436 0.0304 0.0683 0.1221 0.0971 0.1294 0.2131 0.1591 0.1968 0.1141 0.2352 0.2337 0.2784 0.2970 0.4565 0.4493 0.4642 0.3107 0.3937 0.2432 1.4209 1.2294 1.6143 1.6575 0.5970 1.2373 0.7207 0.5658 0.7924 1.4783 1.7264 0.5548 1.1941 1.1832 1.2226 0.9205 0.8114 1.1215 2.6994 0.8060 3.2419 0.7726 1.8908 3.2920 1.4148 1.2736 1.1992 1.0335 1.1673 0.9078 1.7110 1.4441 1.2340 1.6460 0.8579 2.2478 1.5553 1.2169 1.7827 1.2604 1.1673 1.4028 1.3510 1.4392 1.4833 1.4595 1.5418 1.5567 6.2711 1.5626 1.8045 1.7730 2.6881 1.2942 1.3636 1.3797 1.3721 1.4023 1.3615 1.4119 2.6473 8.6521 8.9867 9.7407 16.6515 5.4977 5.4996 5.5587 5.5635 5.4042 5.6313 5.9343 5.9322 6.0175 6.0189 6.1103 6.2412 6.2295 6.2682 6.3936 6.3553 6.4241 6.4975 7.7674 7.9276 5.2281 2.6169 0.6576 0.6262 1.5877 7.0597 6.6191 7.0272 2.3401 0.3847 4.3806 4.0771 6.1920 3.9774 22.6566 0.2022 1.2546 3.7170 55.4196 1.3165 18.2040 0.5869 0.4625 0.1242 4.4958 6.6534 4.5953 51.3730 87.4426 0.0648 12.3179 14.1160 13.4672 64.0129 7.9626 32.3076 1.3283 2.5818 4.3030 9.7480 0.1235 31.1946 10.0898 4.0449 10.6484 2.9822 10.4245 5.3824 0.0859 0.3795 0.4327 6.7248 32.0893 14.0092 1.3717 8.4186 8.6483 11.8438 11.9433 190.5765 4.2102 32.9062 84.4328 0.2378 27.7939 11.3821 5.4584 4.8068 2.1169 2.7243 0.4647 0.8317 1.3350 1.1127 3.4646 1.8962 1.3726 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