Gaussian 09 GINC-KIMIK2022 CBGUSER 000182498 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.19229999999976 0 1 AuxInfo=1/0/N:23,24,21,22,18,20,14,17,19,9,10,12,8,11,13,15,16,7,6,4,5,2,3,1/CRV:5.3,6.3,7.3,8.3,9.2,10.3,12.3,14.3,15.3,16.3,17.3,18.1,20.1,21.1/rA:42OOOO1O1NN1CC3CC3C3C3C3C3C3C3C3C2C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s1s9;s1s6s11;s9;s2s4s10;s3s5s11;s12;s14;s7s10;s17s18;s2;s3;s21;s22;s8;s10;s14;s17;s18;s20;s6;s6;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16677.inp" -scrdir="/scratch/" chk=000182498.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 000182498 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 16 16 16 16 16 14 14 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 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 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 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 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 R42 R43 1 1 2 2 3 3 4 5 6 6 6 7 8 8 8 8 9 9 10 10 10 11 11 12 14 14 17 17 18 18 20 21 21 21 22 22 22 23 23 23 24 24 24 12 13 15 21 16 22 15 16 13 31 32 19 9 10 11 25 12 14 15 19 26 13 16 17 18 27 20 28 20 29 30 23 33 34 24 35 36 37 38 39 40 41 42 1.4105 1.3862 1.3768 1.4653 1.3798 1.4643 1.2047 1.2247 1.3654 1.008 1.029 1.1546 1.5083 1.5688 1.5017 1.128 1.4005 1.4025 1.5201 1.4557 1.1414 1.3817 1.4443 1.3988 1.3967 1.0964 1.3955 1.088 1.4016 1.0891 1.0904 1.5135 1.106 1.1044 1.5142 1.1051 1.105 1.0966 1.1022 1.0995 1.0965 1.1012 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 15 16 13 13 31 9 9 9 10 10 11 8 8 12 8 8 8 15 15 19 8 8 13 1 1 9 1 1 6 9 9 18 2 2 4 3 3 5 12 12 20 14 14 20 17 17 18 2 2 2 23 23 33 3 3 3 24 24 35 21 21 21 37 37 38 22 22 22 40 40 41 1 2 3 6 6 6 8 8 8 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 21 22 31 32 32 10 11 25 11 25 25 12 14 14 15 19 26 19 26 26 13 16 16 9 17 17 6 11 11 18 27 27 4 10 10 5 11 11 20 28 28 20 29 29 18 30 30 23 33 34 33 34 34 24 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 116.9062 117.9921 117.4391 121.3297 119.4877 119.046 111.5066 111.5574 109.4083 108.7629 106.5974 108.853 120.909 122.2212 116.8697 113.7645 111.4393 105.7153 110.807 106.0163 108.7072 121.1909 119.7094 119.0894 122.5912 113.4405 123.965 108.9167 123.9498 127.1308 120.6868 119.3887 119.9243 122.2339 108.9192 128.7689 120.6759 112.1963 127.1238 117.5008 120.4681 122.0307 120.6331 119.7529 119.6136 120.3097 119.6769 120.0128 110.2535 100.3786 108.3299 113.4375 112.7033 110.9543 109.7186 100.657 108.6648 113.4376 112.6069 111.0149 111.5512 111.1837 111.5395 107.3527 107.8174 107.1738 111.4443 110.9646 111.8847 107.33 107.7662 107.2253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 7 7 19 19 10 10 1 1 -1 -2 178.8872 estimate D2E/DX2|estimate D2E/DX2 178.6642 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 13 13 12 12 21 21 15 15 15 22 22 16 16 16 31 31 32 32 10 10 11 11 25 25 9 9 9 11 11 11 25 25 25 9 9 10 10 25 25 8 8 14 14 8 8 12 12 8 8 19 19 26 26 8 8 16 16 8 8 13 13 1 1 9 9 9 9 27 27 12 12 28 28 14 14 29 29 2 2 2 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 12 12 13 13 15 15 21 21 21 16 16 22 22 22 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 9 17 6 11 4 10 23 33 34 5 11 24 35 36 1 11 1 11 12 14 12 14 12 14 15 19 26 15 19 26 15 19 26 13 16 13 16 13 16 1 17 1 17 18 27 18 27 2 4 2 4 2 4 1 6 1 6 3 5 3 5 20 28 20 28 20 29 20 29 18 30 18 30 17 30 17 30 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 10.9724 -168.3928 168.7283 -10.7084 -1.0863 175.9645 74.222 -165.8711 -49.5321 0.281 -179.0403 79.8175 -160.3552 -43.6932 2.5872 -177.9989 178.2975 -2.2886 106.6 -73.5391 -15.23 164.6309 -135.732 44.1289 68.3243 -57.8248 -175.7584 -168.2432 65.6077 -52.3259 -51.0257 -177.1748 64.8916 15.6818 -165.5016 -107.7204 71.0963 136.5086 -44.6747 2.6174 -178.0848 -177.2506 2.0471 178.3638 -1.4722 -1.7701 178.394 39.2068 -143.993 165.6883 -17.5115 -76.5337 100.2665 -3.3366 177.3318 177.8395 -1.4921 -1.6948 179.0372 177.1468 -2.1211 178.5785 -1.6571 -0.7766 178.9878 0.3146 -179.438 -179.8504 0.397 -0.7982 179.4911 179.4413 -0.2694 1.0258 -179.2645 -179.2212 0.4885 167.5978 -72.6025 46.9626 55.9282 175.7279 -64.707 -71.2211 48.5786 168.1437 173.021 -67.4269 52.2863 61.3365 -179.1114 -59.3982 -65.8137 53.7383 173.4515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14369 LenP2D= 45448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.62D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00430 0.00574 0.00607 0.00751 0.00837 0.00915 0.01343 0.01488 0.01540 0.01764 0.01926 0.01956 0.02046 0.02070 0.02088 0.02094 0.02101 0.02111 0.02120 0.02129 0.02148 0.02178 0.02392 0.04355 0.04784 0.04926 0.05082 0.05119 0.05382 0.05435 0.05563 0.05623 0.05657 0.05738 0.05849 0.06081 0.06294 0.06886 0.07468 0.08203 0.10027 0.11617 0.11681 0.13777 0.13806 0.14517 0.15638 0.15966 0.15996 0.15999 0.16000 0.16000 0.16002 0.16002 0.16005 0.16009 0.16024 0.16880 0.18793 0.19574 0.21586 0.21960 0.22015 0.22597 0.23244 0.23879 0.24416 0.24563 0.24810 0.24877 0.25004 0.25076 0.25175 0.25809 0.26212 0.28778 0.29581 0.30220 0.30834 0.30884 0.30941 0.31938 0.32537 0.33023 0.33128 0.33138 0.33198 0.33393 0.33552 0.33755 0.34039 0.34071 0.34127 0.34777 0.34871 0.34968 0.35031 0.36215 0.36601 0.37544 0.37975 0.39067 0.41240 0.41721 0.42681 0.43610 0.45136 0.45674 0.45993 0.46256 0.46336 0.47155 0.48820 0.49496 0.51825 0.66952 0.84704 1.00157 1.25869 RFO step: Lambda=-7.75483293D-07. 1 2 3 0.00158736 0.00000105 0.00000000 0.00000066 0.00000037 0.00000037 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 R42 R43 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 A74 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 2.69201 2.63187 2.64244 2.83391 2.66341 2.82110 2.35732 2.41646 2.56827 1.92268 1.95099 2.25264 2.87616 3.03730 2.87103 2.08663 2.66936 2.67606 2.89890 2.77907 2.09431 2.64879 2.73628 2.65873 2.66573 2.06929 2.66401 2.06680 2.67450 2.06883 2.06895 2.89220 2.08145 2.08674 2.89450 2.08282 2.08560 2.08959 2.08422 2.08665 2.09018 2.08373 2.08671 2.06428 2.03014 2.03035 2.09283 2.02432 2.16603 1.95833 1.94354 1.92406 1.90907 1.80961 1.91459 2.10630 2.13368 2.04303 1.98567 1.94671 1.80982 1.94246 1.86350 1.90769 2.10894 2.11568 2.05659 2.12300 2.01467 2.14529 1.95145 2.14316 2.18854 2.11764 2.07456 2.09097 2.16331 1.89901 2.22062 2.11663 1.95781 2.20874 2.07323 2.08235 2.12759 2.09374 2.09334 2.09609 2.09274 2.08970 2.10070 1.94639 1.80158 1.88844 1.95699 1.94005 1.92484 1.93685 1.80866 1.89389 1.95576 1.93887 1.92496 1.90849 1.93517 1.93996 1.88449 1.88356 1.91061 1.91465 1.93100 1.93957 1.88787 1.88615 1.90330 3.11316 3.11448 0.21165 -2.90779 2.92457 -0.20865 -0.04311 3.07642 1.49185 -2.68701 -0.64705 -0.00778 3.13755 1.52028 -2.66069 -0.61471 -0.00415 3.12880 -3.14124 -0.00829 1.80190 -1.31875 -0.34465 2.81789 -2.47394 0.68860 1.11733 -1.09754 3.13466 -3.00000 1.06832 -0.98267 -0.95864 3.10968 1.05869 0.35068 -2.85997 -1.82383 1.24871 2.48544 -0.72520 0.08216 -3.08327 -3.07932 0.03844 3.09059 -0.05545 -0.03078 3.10636 1.09630 -2.06828 -2.96980 0.14880 -0.88921 2.22940 -0.09016 3.06098 3.11821 -0.01383 0.03368 -3.10394 3.10822 -0.02940 3.10321 -0.03220 -0.01592 3.13186 0.00152 -3.13556 -3.13559 0.01052 -0.01520 3.13728 3.12003 -0.01066 0.02220 -3.13036 -3.12392 0.00671 3.05697 -1.15026 0.97922 1.04637 3.12233 -1.03139 -1.11721 0.95875 3.08823 3.07756 -1.12418 0.99288 1.06494 -3.13679 -1.01974 -1.09700 0.98445 3.10150 0.00001 0.00003 -0.00008 -0.00011 -0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00003 0.00005 -0.00018 0.00001 -0.00009 0.00007 -0.00005 0.00003 0.00008 -0.00006 -0.00008 -0.00001 0.00021 0.00014 0.00008 0.00003 -0.00003 0.00008 -0.00001 0.00005 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00006 0.00003 0.00002 0.00000 -0.00006 0.00006 -0.00008 0.00007 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00006 -0.00020 0.00026 0.00001 0.00000 -0.00001 -0.00011 -0.00005 0.00016 0.00001 0.00000 -0.00001 0.00009 -0.00006 -0.00003 -0.00016 -0.00008 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 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-0.00041 -0.00046 -0.00039 -0.00047 -0.00028 -0.00021 -0.00029 -0.00062 -0.00056 -0.00063 2.69202 2.63194 2.64222 2.83365 2.66344 2.82099 2.35733 2.41642 2.56830 1.92271 1.95104 2.25248 2.87620 3.03676 2.87123 2.08652 2.66941 2.67620 2.89874 2.77890 2.09436 2.64893 2.73643 2.65887 2.66577 2.06921 2.66413 2.06677 2.67458 2.06886 2.06898 2.89218 2.08151 2.08669 2.89442 2.08287 2.08558 2.08963 2.08415 2.08668 2.09025 2.08371 2.08666 2.06442 2.03023 2.03043 2.09283 2.02403 2.16630 1.95777 1.94376 1.92411 1.90925 1.80961 1.91468 2.10619 2.13379 2.04302 1.98573 1.94663 1.80981 1.94239 1.86364 1.90768 2.10885 2.11549 2.05686 2.12302 2.01466 2.14528 1.95136 2.14309 2.18870 2.11765 2.07455 2.09097 2.16360 1.89889 2.22044 2.11625 1.95777 2.20916 2.07323 2.08237 2.12757 2.09375 2.09332 2.09610 2.09272 2.08971 2.10070 1.94629 1.80110 1.88817 1.95713 1.94032 1.92523 1.93675 1.80852 1.89381 1.95585 1.93887 1.92518 1.90874 1.93519 1.93975 1.88463 1.88340 1.91057 1.91474 1.93104 1.93957 1.88786 1.88611 1.90322 3.11376 3.11471 0.21168 -2.90792 2.92377 -0.20889 -0.04309 3.07576 1.49264 -2.68640 -0.64635 -0.00836 3.13666 1.51959 -2.66140 -0.61528 -0.00395 3.12842 -3.13911 -0.00674 1.80220 -1.31820 -0.34435 2.81844 -2.47394 0.68884 1.11824 -1.09650 3.13576 -2.99906 1.06939 -0.98154 -0.95750 3.11094 1.06001 0.35017 -2.86065 -1.82391 1.24846 2.48521 -0.72560 0.08207 -3.08318 -3.07965 0.03828 3.09056 -0.05548 -0.03057 3.10658 1.09512 -2.07016 -2.97111 0.14679 -0.89048 2.22742 -0.08963 3.06215 3.11892 -0.01248 0.03499 -3.10296 3.10935 -0.02859 3.10337 -0.03212 -0.01592 3.13177 0.00139 -3.13550 -3.13571 0.01058 -0.01510 3.13710 3.12023 -0.01076 0.02215 -3.13011 -3.12414 0.00678 3.05663 -1.15026 0.97904 1.04661 3.12291 -1.03098 -1.11778 0.95852 3.08782 3.07710 -1.12457 0.99241 1.06466 -3.13700 -1.02003 -1.09763 0.98389 3.10087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000049 0.007672 0.001587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.206372e-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 R42 R43 1 1 2 2 3 3 4 5 6 6 6 7 8 8 8 8 9 9 10 10 10 11 11 12 14 14 17 17 18 18 20 21 21 21 22 22 22 23 23 23 24 24 24 12 13 15 21 16 22 15 16 13 31 32 19 9 10 11 25 12 14 15 19 26 13 16 17 18 27 20 28 20 29 30 23 33 34 24 35 36 37 38 39 40 41 42 1.4245 1.3927 1.3983 1.4996 1.4094 1.4929 1.2474 1.2787 1.3591 1.0174 1.0324 1.192 1.522 1.6073 1.5193 1.1042 1.4126 1.4161 1.534 1.4706 1.1083 1.4017 1.448 1.4069 1.4106 1.095 1.4097 1.0937 1.4153 1.0948 1.0948 1.5305 1.1015 1.1043 1.5317 1.1022 1.1036 1.1058 1.1029 1.1042 1.1061 1.1027 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 15 16 13 13 31 9 9 9 10 10 11 8 8 12 8 8 8 15 15 19 8 8 13 1 1 9 1 1 6 9 9 18 2 2 4 3 3 5 12 12 20 14 14 20 17 17 18 2 2 2 23 23 33 3 3 3 24 24 35 21 21 21 37 37 38 22 22 22 40 40 41 1 2 3 6 6 6 8 8 8 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 21 22 31 32 32 10 11 25 11 25 25 12 14 14 15 19 26 19 26 26 13 16 16 9 17 17 6 11 11 18 27 27 4 10 10 5 11 11 20 28 28 20 29 29 18 30 30 23 33 34 33 34 34 24 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.2743 116.3186 116.3307 119.9101 115.9847 124.1046 112.2039 111.3564 110.2405 109.3815 103.6829 109.6977 120.6819 122.251 117.0568 113.7707 111.5382 103.6952 111.2949 106.7705 109.3026 120.8331 121.2195 117.8339 121.6391 115.4322 122.9158 111.8097 122.7941 125.3943 121.3319 118.8638 119.8038 123.9488 108.8053 127.2322 121.2738 112.1744 126.5514 118.7872 119.3098 121.902 119.9625 119.9396 120.0974 119.9049 119.7307 120.3614 111.5201 103.2229 108.1997 112.1274 111.1567 110.285 110.9733 103.6284 108.512 112.0567 111.0893 110.2921 109.3483 110.8772 111.1515 107.9732 107.9199 109.4697 109.7012 110.6384 111.1293 108.1671 108.0684 109.0511 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 7 19 10 1 -1 178.3708 -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 13 13 12 12 21 21 15 15 15 22 22 16 16 16 31 31 32 32 10 10 11 11 25 25 9 9 9 11 11 11 25 25 25 9 9 10 10 25 25 8 8 14 14 8 8 12 12 8 8 19 19 26 26 8 8 16 16 8 8 13 13 1 1 9 9 9 9 27 27 12 12 28 28 14 14 29 29 2 2 2 33 33 33 34 34 34 3 3 3 35 35 35 36 36 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 12 12 13 13 15 15 21 21 21 16 16 22 22 22 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 9 17 6 11 4 10 23 33 34 5 11 24 35 36 1 11 1 11 12 14 12 14 12 14 15 19 26 15 19 26 15 19 26 13 16 13 16 13 16 1 17 1 17 18 27 18 27 2 4 2 4 2 4 1 6 1 6 3 5 3 5 20 28 20 28 20 29 20 29 18 30 18 30 17 30 17 30 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 12.1268 -166.6039 167.5653 -11.9545 -2.4703 176.2656 85.4769 -153.9543 -37.0733 -0.4456 179.7683 87.1055 -152.4464 -35.2201 -0.2377 179.2671 -179.9795 -0.4747 103.2413 -75.5588 -19.7469 161.453 -141.7462 39.4537 64.0184 -62.8842 179.6028 -171.8872 61.2101 -56.3028 -54.9259 178.1715 60.6586 20.0924 -163.8641 -104.4976 71.5459 142.4054 -41.551 4.7072 -176.6583 -176.4322 2.2023 177.0776 -3.1772 -1.7637 177.9816 62.8135 -118.5036 -170.1571 8.5259 -50.9477 127.7352 -5.1656 175.3813 178.6604 -0.7927 1.9295 -177.8429 178.088 -1.6845 177.8008 -1.8447 -0.9119 179.4425 0.0869 -179.6546 -179.656 0.6025 -0.8712 179.7532 178.7648 -0.6109 1.2718 -179.3565 -178.9872 0.3845 175.1514 -65.9048 56.105 59.9524 178.8962 -59.0941 -64.0112 54.9326 176.9423 176.3309 -64.4105 56.8876 61.0165 -179.725 -58.4269 -62.8538 56.4048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 0 0 312.19229999999976 AuxInfo=1/0/N:23,24,21,22,18,20,14,17,19,9,10,12,8,11,13,15,16,7,6,4,5,2,3,1/CRV:5.3,6.3,7.3,8.3,9.2,10.3,12.3,14.3,15.3,16.3,17.3,18.1,20.1,21.1/rA:42OOOO1O1NN1CC3CC3C3C3C3C3C3C3C3C2C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s1s9;s1s6s11;s9;s2s4s10;s3s5s11;s12;s14;s7s10;s17s18;s2;s3;s21;s22;s8;s10;s14;s17;s18;s20;s6;s6;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.556278 0.000000 4.787514 3.834954 0.000000 5.861536 2.261907 5.045532 0.000000 4.250107 5.788138 2.264450 6.688860 0.000000 2.239030 6.530913 4.276636 7.014580 2.740440 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9.376570 6.710094 5.401792 5.669228 6.838811 4.402971 7.684944 6.745517 0.000000 3.218186 6.852914 3.871806 7.290369 1.866912 1.032417 4.997655 4.136542 4.797427 4.889241 2.632034 4.428607 2.035305 6.189723 6.393651 2.481529 5.572536 7.067005 4.794891 6.806487 8.348615 4.580285 8.941902 5.047219 4.723123 4.777337 6.739672 5.664624 8.127175 7.720477 1.810804 0.000000 7.820179 2.053725 5.278429 3.772014 7.548697 8.634808 6.738345 4.957996 5.625366 4.397873 6.193176 7.019628 7.455399 5.217901 3.280216 6.360464 7.902528 6.330332 5.644120 7.596396 1.101455 5.911072 2.196711 6.337149 4.283545 4.310982 4.230735 8.959136 6.377174 8.485986 9.502591 8.675770 0.000000 7.565214 2.121963 5.885626 2.473079 7.946979 8.634006 5.841999 4.979615 5.428699 4.024606 6.316111 6.708569 7.408390 4.973755 2.578183 6.735250 7.464157 5.929753 4.916450 7.114935 1.104254 6.726985 2.186713 6.917972 4.673199 4.200870 4.135878 8.482848 5.962092 7.937881 9.409041 8.809700 1.809953 0.000000 6.836366 4.744581 2.053980 6.635348 3.736304 6.114160 6.861350 4.606587 6.039686 4.773171 4.392051 6.972945 5.655106 6.744562 5.426235 3.285679 8.323427 8.127585 5.880546 8.833045 5.778111 1.102183 6.782609 2.197464 3.988367 3.881094 6.367437 9.071427 8.777433 9.915397 7.126377 5.539984 5.358470 6.425114 0.000000 6.263504 5.873551 2.119647 7.442819 2.401853 5.010131 6.793805 4.764772 6.142367 5.185124 3.969638 6.746422 4.929877 7.129942 6.236395 2.573717 8.113331 8.435979 5.998943 8.873039 7.123722 1.103650 8.044065 2.186477 4.438668 4.367758 7.021032 8.681011 9.239838 9.940883 5.975361 4.244045 6.887197 7.742875 1.810132 0.000000 8.405224 3.452969 7.154871 4.144112 9.241065 9.757646 7.625348 5.939317 5.962087 5.599598 7.406064 7.267919 8.441746 4.992455 4.212664 7.974738 7.735313 5.613600 6.648101 6.998973 2.164833 8.056806 1.105764 8.633808 5.393546 5.968810 3.963110 8.816127 5.232511 7.645348 10.482063 10.032821 2.531319 2.544842 7.566936 8.941288 0.000000 6.876161 2.820158 6.488703 2.855982 8.318455 8.436501 6.185833 4.708137 4.467263 4.410584 6.225829 5.679886 7.089092 3.439469 3.069622 7.041522 6.063796 4.001613 5.284531 5.336648 2.182185 7.635861 1.102923 8.220346 4.418419 5.050842 2.547144 7.127463 3.726513 6.004174 9.072651 8.839276 3.110265 2.509001 7.373626 8.469902 1.786563 0.000000 7.095956 2.747731 5.914382 4.009396 7.901312 8.385772 7.002456 4.632981 4.639740 4.716924 6.052212 5.979594 7.084403 3.711381 3.649576 6.645017 6.528437 4.502560 5.931068 5.894157 2.186614 6.909374 1.104210 7.726730 3.953032 5.116100 2.620963 7.621722 4.290327 6.644326 9.115436 8.659087 2.552574 3.107449 6.453251 7.672631 1.786998 1.802099 0.000000 7.845652 6.297352 3.445718 7.693063 4.116313 6.646893 7.128780 6.066775 7.580684 5.792501 5.524226 8.301253 6.546211 8.503630 6.631507 4.216657 9.707417 9.882870 6.441585 10.424166 7.349796 2.170662 8.609444 1.106074 5.822446 4.717835 8.255152 10.314327 10.635385 11.516293 7.596648 5.866534 6.981926 7.689913 2.544070 2.542441 9.374205 9.108599 8.513444 0.000000 6.403788 5.899806 2.791217 6.884493 2.867493 5.129560 5.638699 5.046126 6.500514 4.751321 4.284189 7.018756 5.115307 7.597161 5.875748 3.063587 8.414703 8.908727 5.106309 9.268935 7.168494 2.180039 8.366762 1.102660 5.110823 3.770012 7.549463 8.921774 9.765413 10.342448 6.038484 4.387163 7.069700 7.445510 3.108892 2.513949 9.257373 8.659105 8.321744 1.788796 0.000000 6.949769 4.774004 2.739907 5.986037 4.041019 6.196198 5.687802 4.887904 6.394950 4.279352 4.666591 7.224741 5.802606 7.231877 4.994138 3.672598 8.605833 8.611795 4.938997 9.221957 5.833909 2.187428 7.165663 1.104239 4.724308 3.172224 6.944459 9.288632 9.325754 10.309202 7.162182 5.635015 5.597569 6.058641 2.548585 3.107265 7.942988 7.588968 7.220620 1.788957 1.797243 0.000000 0.2702916 0.2248405 0.1494354 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 269 270 271 271 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14278 LenP2D= 44946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.44D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 270 270 270 270 270 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1142.31162739053 -1142.19463759259 0.116989797943 -1142.58160442442 -0.386966831828 -1142.69015503559 -0.108550611171 -1142.76801940947 -0.077864373887 -1142.77551091672 -0.007491507244 -1142.77681101536 -0.001300098646 -1142.77693835848 -0.000127343118 -1142.77696818514 -0.000029826652 -1142.77705089554 -0.000082710406 -1142.77705023961 0.000000655934 -1142.77705152965 -0.000001290045 -1142.77705165123 -0.000000121576 -1142.77705170849 -0.000000057264 -1142.77705171547 -0.000000006974 -1142.77705171605 -0.000000000584 -1142.77705171609 -0.000000000038 -1142.77705171607 0.000000000021 -1142.77705172 18 1.138565829759e+03 -6.966506788759e+03 2.536813958325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.42083160e-01 -4.77231262e-01 1.80633435e+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 41 42 8 8 8 8 8 7 7 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 1 1 1 -0.001814966 -0.001906157 -0.001211577 -0.012323978 0.012482623 0.011427719 0.010958218 -0.019880350 0.004086949 0.029929787 -0.033583660 -0.052306121 -0.040265345 0.059230528 -0.005871910 -0.018720273 -0.001269791 -0.001604570 0.034333588 0.039505891 -0.066721001 -0.007768920 -0.006975603 0.014365918 -0.002707233 0.001551447 0.001764617 -0.018434342 -0.004764830 -0.002502333 -0.001396346 -0.000910470 0.003806440 0.005091200 0.009379434 -0.003056986 -0.003290424 0.021074068 -0.004063291 -0.001829009 -0.009495611 0.002485568 -0.024233330 0.025537202 0.034666234 0.036863772 -0.027496099 0.001588065 0.000774366 -0.001363136 -0.000145118 0.006446768 -0.007898520 0.003685671 -0.031755460 -0.034577488 0.056718139 0.012352002 0.002378820 0.001678396 -0.008310679 -0.004171593 0.005980319 -0.001435563 -0.006427635 0.007745340 0.012150750 -0.004483592 -0.003180625 -0.005229341 0.005072645 -0.008188302 0.005539167 0.005120169 -0.013533975 0.017018559 0.000419907 0.003812861 0.000569180 0.006319902 -0.000377384 -0.000279395 0.003427185 -0.000750642 0.002552060 -0.003149604 0.001550760 0.003293653 0.000466638 0.000707952 0.009652094 0.003770209 -0.000271675 0.003330643 -0.006612293 0.002555575 0.003066404 -0.006771173 -0.001864676 0.001071934 -0.002726372 0.001169323 -0.007316772 0.001939991 -0.000778955 -0.002235475 -0.001179456 -0.001043417 -0.000748060 -0.005099892 0.002835514 -0.000968706 0.000071827 -0.000857514 -0.000763759 -0.001541311 0.004379644 -0.005787112 -0.001896834 0.001250306 0.000032246 0.001889009 0.001111043 0.002588095 -0.005456025 -0.001042281 0.066721001 0.015864254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1142.80044541850 -1142.80081271161 -0.000367293113 -1142.80080881136 0.000003900254 -1142.80081528675 -0.000006475394 -1142.80077072817 0.000044558581 -1142.80076968108 0.000001047089 -1142.80077129321 -0.000001612132 -1142.80077137327 -0.000000080056 -1142.80077143144 -0.000000058173 -1142.80077143928 -0.000000007839 -1142.80077143964 -0.000000000365 -1142.80077143976 -0.000000000120 -1142.80077143974 0.000000000026 -1142.80077144 13 1.137346809888e+03 -6.892720156156e+03 2.500713067309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 V V V V -18.833467 -18.816982 -18.800000 -18.773190 -18.751458 -14.028480 -14.009757 -10.043656 -10.030990 -10.022757 -9.982978 -9.968096 -9.962111 -9.955012 -9.948459 -9.944082 -9.933372 -9.920939 -9.920158 -9.919598 -9.918192 -9.916393 -9.905616 -9.893503 -1.026029 -1.019004 -0.995844 -0.943104 -0.919584 -0.861992 -0.833054 -0.800071 -0.771882 -0.727169 -0.707186 -0.698723 -0.695259 -0.687709 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0.87961 0.86174 0.00236 0.07982 0.16522 1.17430 0.81389 0.74600 0.40928 0.89777 0.89581 0.82089 -0.13825 -0.16140 0.17565 1.17429 0.81385 0.72661 0.66026 0.95582 0.85226 0.84338 0.14957 0.02678 0.02406 1.17409 0.81410 0.72471 0.39508 0.86954 0.87227 0.93594 -0.04223 -0.09971 0.28982 1.17442 0.81375 0.76932 0.37854 0.89292 0.82542 0.82107 -0.07288 0.07958 0.17340 1.17448 0.81389 0.78185 0.25437 0.76478 0.92545 0.80573 0.06145 0.03431 0.15619 1.17437 0.81394 0.75253 0.57662 0.91619 0.91757 0.78550 0.04189 0.18665 0.21946 1.17464 0.81384 0.80409 0.26210 0.79360 0.87507 0.76371 0.11093 0.07722 0.11884 1.17457 0.81378 0.79255 0.28428 0.91591 0.78518 0.75895 0.09404 0.05802 0.16959 1.17434 0.81406 0.75048 0.54935 0.89871 0.93440 0.79816 0.06942 0.14335 0.22228 1.17439 0.81413 0.75312 0.53013 0.91482 0.90811 0.78897 0.05954 0.07970 0.22860 1.17462 0.81370 0.78067 0.34934 0.79649 0.82573 0.88842 0.19359 0.19133 0.14935 1.17442 0.81415 0.75553 0.54768 0.93487 0.89416 0.77448 0.13823 -0.01316 0.20404 1.17445 0.81418 0.75151 0.60599 0.93295 0.67498 0.96370 0.13011 0.07093 0.13792 1.17444 0.81418 0.75077 0.60166 0.66164 0.98396 0.92714 0.05229 0.16857 0.11579 1.17422 0.81440 0.72705 0.68091 0.88901 0.92782 0.90394 0.15605 0.22136 0.17523 1.17423 0.81439 0.72787 0.67511 0.91129 0.93524 0.87041 0.19648 0.23161 0.13219 0.50814 0.19241 0.49639 0.18536 0.51748 0.23411 0.51101 0.22885 0.51551 0.25298 0.51507 0.24919 0.48691 0.18197 0.45885 0.14681 0.51570 0.25684 0.51014 0.25219 0.51618 0.26403 0.51011 0.25455 0.50638 0.27018 0.50820 0.23888 0.50872 0.26920 0.50719 0.27563 0.50809 0.23787 0.50904 0.27090 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 41 42 O O O O O N N 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 H H H -0.273203 -0.271413 -0.306380 -0.196144 -0.343224 -0.647765 -0.013829 -0.289170 0.366055 -0.226889 0.066395 0.144454 0.227519 -0.384715 0.205962 0.153131 -0.354557 -0.251517 -0.163246 -0.224402 -0.256735 -0.250454 -0.669987 -0.668820 0.299451 0.318255 0.248402 0.260139 0.231515 0.235742 0.331118 0.394345 0.227455 0.237668 0.219782 0.235337 0.223432 0.252921 0.222081 0.217189 0.254046 0.220057 0.00000 -4.10659173e-01 -6.76645543e-01 1.88614595e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0438 -1.7199 4.7941 5.1991 -125.6017 -114.1054 -154.8673 8.7077 9.8114 -7.8604 5.9231 17.4194 -23.3425 8.7077 9.8114 -7.8604 46.5243 53.5242 -21.1613 24.4323 6.6926 7.5390 -2.3249 9.0094 -0.3791 -9.4815 -4232.8281 -3257.9248 -1334.0158 351.0648 -172.2496 171.7126 -96.7233 -228.3048 66.1128 -1513.6329 -996.6002 -898.8703 -12.4866 -23.1490 49.8444 0 -1142.8007714 7.521E-9 4.292E-5 4.4036928,12.950874,-17.3545668,6.4739324,7.2945639,-5.8440345 C01 [X(C17H18N2O5)] -0.4106592 -0.6766455 1.8861459 @ 0.000011724 -0.000008904 -0.000017683 0.000017768 -0.000033593 -0.000044011 -0.000065838 0.000020394 -0.000006578 0.000013264 0.000019234 -0.000053532 -0.000135217 -0.000105212 -0.000037921 0.000114572 0.000087281 -0.000074175 -0.000055560 -0.000116808 0.000128832 -0.000070488 -0.000028441 -0.000007423 -0.000033687 -0.000057297 -0.000041243 0.000041087 -0.000069422 -0.000003388 -0.000030249 -0.000050011 0.000027900 -0.000058225 0.000032041 -0.000011510 -0.000011849 0.000113487 -0.000051274 0.000016578 -0.000074518 0.000018706 0.000002887 -0.000022988 0.000116783 0.000024266 0.000023026 0.000005458 0.000028783 0.000072806 -0.000025647 0.000001796 -0.000025591 0.000019468 0.000039329 0.000092300 -0.000052418 0.000053085 0.000002153 0.000021827 0.000026713 0.000004295 -0.000011890 -0.000010992 -0.000000367 0.000012531 0.000026612 0.000002112 -0.000048838 0.000048636 0.000002696 0.000035588 0.000020638 0.000017923 -0.000045688 0.000002568 0.000031754 0.000015319 0.000017048 0.000030709 -0.000008821 -0.000002224 -0.000007523 -0.000006564 0.000008038 -0.000008177 0.000002046 0.000014257 0.000001415 -0.000009914 0.000043415 0.000007372 -0.000010859 -0.000044771 -0.000047325 0.000079358 -0.000037462 0.000051452 0.000035227 0.000004192 0.000057427 0.000000389 0.000017371 -0.000020256 0.000002050 0.000017470 0.000010330 -0.000017726 0.000009599 -0.000007565 0.000045611 -0.000017722 0.000003675 0.000017067 -0.000011772 0.000008063 0.000014765 -0.000032515 -0.000012468 -0.000006774 -0.000002604 -0.000008662 -0.000007873 -0.000000519 0.000013182 0.000002822 312.19229999999976 AuxInfo=1/0/N:23,24,21,22,18,20,14,17,19,9,10,12,8,11,13,15,16,7,6,4,5,2,3,1/CRV:5.3,6.3,7.3,8.3,9.2,10.3,12.3,14.3,15.3,16.3,17.3,18.1,20.1,21.1/rA:42OOOO1O1NN1CC3CC3C3C3C3C3C3C3C3C2C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s1s9;s1s6s11;s9;s2s4s10;s3s5s11;s12;s14;s7s10;s17s18;s2;s3;s21;s22;s8;s10;s14;s17;s18;s20;s6;s6;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000182498 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.19229999999976 0 1 AuxInfo=1/0/N:23,24,21,22,18,20,14,17,19,9,10,12,8,11,13,15,16,7,6,4,5,2,3,1/CRV:5.3,6.3,7.3,8.3,9.2,10.3,12.3,14.3,15.3,16.3,17.3,18.1,20.1,21.1/rA:42OOOO1O1NN1CC3CC3C3C3C3C3C3C3C3C2C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s1s9;s1s6s11;s9;s2s4s10;s3s5s11;s12;s14;s7s10;s17s18;s2;s3;s21;s22;s8;s10;s14;s17;s18;s20;s6;s6;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17507.inp" -scrdir="/scratch/" chk=000182498-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 000182498 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 16 16 16 16 16 14 14 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 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 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 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 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| 0.000202 0.000060 0.036102 0.010302 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.770240e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2111.8594687790 276 648 276 87 87 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 42 42 42 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 0 0 312.19229999999976 AuxInfo=1/0/N:23,24,21,22,18,20,14,17,19,9,10,12,8,11,13,15,16,7,6,4,5,2,3,1/CRV:5.3,6.3,7.3,8.3,9.2,10.3,12.3,14.3,15.3,16.3,17.3,18.1,20.1,21.1/rA:42OOOO1O1NN1CC3CC3C3C3C3C3C3C3C3C2C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s1s9;s1s6s11;s9;s2s4s10;s3s5s11;s12;s14;s7s10;s17s18;s2;s3;s21;s22;s8;s10;s14;s17;s18;s20;s6;s6;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.821102 0.000000 4.824743 3.918918 0.000000 5.604037 2.336588 5.360464 0.000000 4.264255 5.964282 2.343680 6.890535 0.000000 2.278861 6.715861 4.267061 6.923356 2.665851 0.000000 3.771066 4.818213 5.028774 3.618578 5.272950 4.567679 0.000000 2.939862 3.011206 2.767757 3.628811 3.793777 3.823198 3.565165 0.000000 2.477058 3.735744 4.240269 3.785820 4.935929 4.183544 3.853374 1.522000 0.000000 3.889225 2.385685 3.101835 2.494999 4.397805 4.665230 2.662161 1.607268 2.597826 0.000000 2.453376 4.314484 2.371413 4.921351 2.436640 2.453266 3.751896 1.519283 2.511747 2.551911 0.000000 1.424549 5.087784 5.037284 4.794401 5.099747 3.588231 3.902341 2.550668 1.412564 3.555541 2.839049 0.000000 1.392726 5.500809 3.662463 5.691855 2.872030 1.359070 3.798640 2.540843 2.836985 3.512827 1.401681 2.418397 0.000000 3.738555 3.613321 5.184340 3.602674 6.214080 5.575276 4.751396 2.573351 1.416109 3.329180 3.829345 2.412574 4.239935 0.000000 5.049037 1.398320 4.150883 1.247440 5.814193 6.128802 3.540998 2.631392 3.172949 1.534033 3.931982 4.348498 4.899194 3.238330 0.000000 3.745441 4.718371 1.409414 5.713615 1.278738 2.870170 4.568139 2.585604 3.858783 3.240584 1.447979 4.278698 2.440622 5.066952 4.600487 0.000000 2.393792 6.068311 6.423281 5.491755 6.432263 4.637071 4.781513 3.862578 2.476839 4.753929 4.236105 1.406938 3.657715 2.822779 5.292855 5.666771 0.000000 4.214950 4.877236 6.537114 4.472500 7.355012 6.315764 5.504934 3.870266 2.464302 4.581614 4.957502 2.792936 5.060058 1.410642 4.410580 6.286783 2.445370 0.000000 3.606679 3.680806 4.079904 2.853216 4.741788 4.442731 1.192049 2.545888 3.083965 1.470620 3.011072 3.520744 3.450146 3.958084 2.480843 3.825900 4.588562 4.934988 0.000000 3.692573 5.972766 7.068410 5.341990 7.450472 5.924906 5.509995 4.374756 2.853901 5.169575 5.121821 2.424270 4.828084 2.446865 5.309209 6.540050 1.409736 1.415287 5.195032 0.000000 7.153525 1.499640 5.293800 2.777591 7.427968 8.190740 5.979817 4.429011 4.903299 3.788543 5.791062 6.265900 6.947168 4.408679 2.462449 6.188805 7.062831 5.455338 4.928087 6.707169 0.000000 6.169240 4.945344 1.492859 6.547177 2.746371 5.222302 6.204064 4.258159 5.728640 4.423539 3.745744 6.496461 4.902860 6.631552 5.351179 2.466088 7.884771 7.995318 5.331134 8.548307 6.160995 0.000000 7.313642 2.505033 6.184237 3.330536 8.202709 8.653767 6.660552 4.837920 4.877303 4.561997 6.312281 6.203619 7.336215 3.978318 3.241079 6.929612 6.746058 4.742877 5.649086 6.111659 1.530489 7.184159 0.000000 6.803712 5.413305 2.492317 6.708017 3.331240 5.742274 6.067171 5.007464 6.519875 4.715762 4.486734 7.232502 5.537544 7.473265 5.637034 3.250786 8.637530 8.842012 5.354504 9.358391 6.576308 1.531701 7.803873 0.000000 3.869227 2.578206 2.489362 3.888609 4.023664 4.559048 4.538458 1.104198 2.167621 2.154574 2.158323 3.378662 3.365053 2.768665 2.752291 2.769003 4.591402 4.149060 3.428727 4.894625 3.929882 3.885009 4.321466 4.843273 0.000000 4.526510 2.533624 2.376396 3.194853 3.916096 4.790646 3.198855 2.157548 3.486654 1.108263 2.671368 4.422257 3.825662 4.269500 2.136025 2.820669 5.710617 5.589596 2.113877 6.198122 3.952499 3.509187 4.986638 3.655806 2.391408 0.000000 4.634396 2.859494 5.059574 3.272595 6.468150 6.252728 5.184665 2.777042 2.168306 3.312756 4.206209 3.406941 4.905153 1.095024 2.838173 5.241568 3.917713 2.173593 4.238749 3.438203 3.460192 6.420104 2.938236 7.274346 2.597975 4.124340 0.000000 2.575941 7.084051 7.121410 6.408525 6.800191 4.659685 5.204291 4.713823 3.452693 5.581533 4.817303 2.163842 3.949660 3.915971 6.243474 6.204173 1.093701 3.449497 5.219785 2.193890 8.117929 8.543799 7.831134 9.252446 5.509376 6.495997 5.010845 0.000000 5.309406 5.214224 7.329820 4.807198 8.324730 7.396715 6.365017 4.746300 3.451453 5.339596 5.939023 3.887670 6.130589 2.174849 4.890564 7.213934 3.437827 1.094776 5.772183 2.180723 5.500853 8.752474 4.522074 9.617986 4.867641 6.329205 2.501314 4.359991 0.000000 4.564108 6.950423 8.158936 6.184327 8.473421 6.796060 6.368311 5.469286 3.948700 6.219036 6.180985 3.418615 5.787124 3.441058 6.278570 7.602901 2.171840 2.183604 6.160943 1.094841 7.570917 9.636443 6.846042 10.449176 5.973514 7.265104 4.345263 2.530798 2.517685 0.000000 2.419032 7.543244 5.281335 7.551838 3.616884 1.017436 4.974016 4.604003 4.701205 5.437244 3.357338 3.826000 2.064281 6.047219 6.862716 3.887018 4.620144 6.595434 5.038973 5.990536 8.995436 6.229356 9.376570 6.710094 5.401792 5.669228 6.838811 4.402972 7.684944 6.745517 0.000000 3.218186 6.852914 3.871806 7.290369 1.866911 1.032418 4.997656 4.136542 4.797427 4.889241 2.632034 4.428607 2.035305 6.189723 6.393651 2.481528 5.572536 7.067004 4.794891 6.806488 8.348615 4.580284 8.941902 5.047219 4.723123 4.777337 6.739672 5.664625 8.127174 7.720477 1.810804 0.000000 7.820179 2.053724 5.278430 3.772013 7.548697 8.634808 6.738345 4.957996 5.625366 4.397872 6.193176 7.019627 7.455399 5.217902 3.280216 6.360464 7.902528 6.330332 5.644120 7.596395 1.101455 5.911073 2.196711 6.337149 4.283545 4.310982 4.230735 8.959136 6.377173 8.485986 9.502591 8.675770 0.000000 7.565215 2.121963 5.885626 2.473080 7.946980 8.634007 5.841999 4.979615 5.428699 4.024606 6.316112 6.708570 7.408391 4.973757 2.578184 6.735251 7.464158 5.929754 4.916450 7.114936 1.104254 6.726985 2.186714 6.917972 4.673200 4.200870 4.135878 8.482849 5.962093 7.937882 9.409042 8.809700 1.809952 0.000000 6.836367 4.744581 2.053980 6.635348 3.736304 6.114161 6.861351 4.606587 6.039686 4.773172 4.392052 6.972946 5.655107 6.744563 5.426236 3.285680 8.323428 8.127586 5.880547 8.833046 5.778111 1.102184 6.782610 2.197464 3.988368 3.881095 6.367437 9.071428 8.777433 9.915397 7.126377 5.539984 5.358471 6.425114 0.000000 6.263504 5.873551 2.119647 7.442819 2.401853 5.010131 6.793806 4.764773 6.142368 5.185124 3.969638 6.746422 4.929878 7.129942 6.236394 2.573717 8.113331 8.435978 5.998943 8.873040 7.123721 1.103649 8.044065 2.186476 4.438667 4.367758 7.021032 8.681011 9.239837 9.940883 5.975361 4.244045 6.887197 7.742875 1.810132 0.000000 8.405224 3.452969 7.154871 4.144112 9.241065 9.757646 7.625348 5.939317 5.962086 5.599598 7.406064 7.267919 8.441747 4.992455 4.212664 7.974738 7.735313 5.613599 6.648101 6.998972 2.164833 8.056806 1.105764 8.633809 5.393546 5.968810 3.963109 8.816128 5.232511 7.645347 10.482063 10.032821 2.531319 2.544842 7.566936 8.941287 0.000000 6.876161 2.820158 6.488703 2.855982 8.318455 8.436501 6.185833 4.708136 4.467262 4.410584 6.225828 5.679886 7.089092 3.439469 3.069622 7.041521 6.063796 4.001612 5.284531 5.336648 2.182185 7.635861 1.102923 8.220346 4.418419 5.050842 2.547143 7.127463 3.726513 6.004173 9.072652 8.839275 3.110265 2.509002 7.373626 8.469902 1.786563 0.000000 7.095955 2.747731 5.914381 4.009396 7.901312 8.385772 7.002456 4.632981 4.639739 4.716924 6.052212 5.979594 7.084403 3.711381 3.649576 6.645017 6.528436 4.502559 5.931068 5.894157 2.186614 6.909374 1.104210 7.726730 3.953033 5.116100 2.620963 7.621723 4.290327 6.644325 9.115437 8.659087 2.552575 3.107449 6.453251 7.672631 1.786999 1.802100 0.000000 7.845652 6.297352 3.445717 7.693062 4.116313 6.646893 7.128780 6.066775 7.580685 5.792501 5.524226 8.301252 6.546211 8.503631 6.631506 4.216657 9.707417 9.882869 6.441585 10.424166 7.349795 2.170662 8.609444 1.106074 5.822445 4.717835 8.255151 10.314327 10.635384 11.516293 7.596648 5.866534 6.981926 7.689913 2.544069 2.542440 9.374205 9.108598 8.513443 0.000000 6.403789 5.899806 2.791217 6.884493 2.867493 5.129561 5.638699 5.046126 6.500515 4.751321 4.284190 7.018755 5.115307 7.597162 5.875748 3.063588 8.414703 8.908727 5.106309 9.268935 7.168494 2.180039 8.366763 1.102660 5.110823 3.770013 7.549463 8.921775 9.765412 10.342448 6.038484 4.387163 7.069701 7.445510 3.108892 2.513948 9.257374 8.659105 8.321744 1.788795 0.000000 6.949770 4.774004 2.739907 5.986037 4.041019 6.196199 5.687802 4.887904 6.394950 4.279352 4.666592 7.224741 5.802606 7.231877 4.994138 3.672599 8.605834 8.611795 4.938998 9.221958 5.833908 2.187428 7.165664 1.104239 4.724308 3.172225 6.944459 9.288632 9.325754 10.309202 7.162182 5.635015 5.597570 6.058641 2.548585 3.107264 7.942988 7.588969 7.220620 1.788956 1.797243 0.000000 C17H18N2O5 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 0 0 312.19229999999976 AuxInfo=1/0/N:23,24,21,22,18,20,14,17,19,9,10,12,8,11,13,15,16,7,6,4,5,2,3,1/CRV:5.3,6.3,7.3,8.3,9.2,10.3,12.3,14.3,15.3,16.3,17.3,18.1,20.1,21.1/rA:42OOOO1O1NN1CC3CC3C3C3C3C3C3C3C3C2C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s1s9;s1s6s11;s9;s2s4s10;s3s5s11;s12;s14;s7s10;s17s18;s2;s3;s21;s22;s8;s10;s14;s17;s18;s20;s6;s6;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2702916 0.2248405 0.1494354 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= 16290 NPrTT= 83994 LenC2= 14278 LenP2D= 44946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.44D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 270 270 270 270 270 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1142.34245367926 -1142.12904193386 0.213411745401 -1142.57351325056 -0.444471316699 -1142.66893506274 -0.095421812183 -1142.78813410501 -0.119199042266 -1142.79836031766 -0.010226212655 -1142.80055985809 -0.002199540425 -1142.80084652405 -0.000286665962 -1142.80091143139 -0.000064907339 -1142.80091868149 -0.000007250103 -1142.80074790620 0.000170775289 -1142.80074755232 0.000000353880 -1142.80074846283 -0.000000910503 -1142.80074909050 -0.000000627674 -1142.80074916481 -0.000000074308 -1142.80074916885 -0.000000004045 -1142.80074916937 -0.000000000514 -1142.80074916956 -0.000000000197 -1142.80074916962 -0.000000000058 -1142.80074917 19 1.137346991820e+03 -6.892720556252e+03 2.500713346484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271940. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 4.51D+02 1.02D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.82D+02 1.97D+00. 126 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 8.92D-01 5.55D-02. 126 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 5.83D-04 2.52D-03. 95 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.10D-07 3.94D-05. 15 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 1.10D-11 3.64D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 2.43D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 617 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.215 -8.806 241.180 -8.414 -20.261 144.716 432.885 -2.326 455.100 -1.399 -78.198 266.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5126.900S 2017-10-17T03:38:01.000+02:00 -18.83347 -18.81698 -18.80001 -18.77318 -18.75146 -14.02847 -14.00974 -10.04365 -10.03098 -10.02276 -9.98298 -9.96810 -9.96210 -9.95501 -9.94845 -9.94406 -9.93337 -9.92094 -9.92016 -9.91960 -9.91818 -9.91639 -9.90563 -9.89350 -1.02603 -1.01900 -0.99585 -0.94310 -0.91959 -0.86199 -0.83304 -0.80007 -0.77188 -0.72717 -0.70719 -0.69872 -0.69526 -0.68771 -0.62092 -0.61391 -0.60300 -0.58976 -0.56621 -0.52821 -0.52669 -0.52027 -0.50526 -0.48360 -0.47547 -0.46677 -0.45369 -0.44320 -0.43571 -0.42711 -0.42336 -0.41674 -0.41250 -0.41002 -0.40012 -0.39793 -0.39405 -0.38861 -0.37542 -0.37196 -0.36124 -0.35657 -0.35003 -0.34594 -0.34451 -0.33620 -0.33244 -0.32834 -0.32360 -0.31051 -0.30567 -0.29596 -0.29378 -0.29054 -0.28769 -0.28252 -0.26792 -0.25110 -0.24042 -0.23811 -0.22971 -0.21991 -0.19455 -0.06845 -0.06580 -0.04754 -0.03845 -0.01104 -0.00827 0.03285 0.04237 0.04846 0.05702 0.06789 0.07558 0.07974 0.08346 0.09235 0.09971 0.10471 0.11178 0.12247 0.12634 0.13013 0.13401 0.13997 0.14372 0.14772 0.15353 0.16075 0.16194 0.16525 0.17163 0.17515 0.17953 0.18238 0.18652 0.18994 0.19386 0.19832 0.20562 0.21099 0.21553 0.22312 0.23532 0.24302 0.24629 0.24739 0.25142 0.25613 0.26002 0.26665 0.27153 0.27644 0.28077 0.28770 0.29561 0.29637 0.30149 0.30624 0.31525 0.32002 0.32404 0.33292 0.34453 0.34812 0.35331 0.35747 0.36170 0.36889 0.37256 0.38116 0.38925 0.39456 0.40112 0.40243 0.40618 0.41008 0.41587 0.42567 0.42904 0.43564 0.44402 0.45100 0.46377 0.47924 0.48147 0.48833 0.49541 0.50207 0.51464 0.51772 0.52501 0.53742 0.53834 0.55825 0.56195 0.57505 0.58786 0.59946 0.61100 0.61536 0.62437 0.63113 0.64254 0.67776 0.68264 0.70433 0.71333 0.72511 0.74424 0.75884 0.76476 0.78174 0.80754 0.81197 0.82069 0.82178 0.83560 0.85663 0.86577 0.87036 0.87970 0.88231 0.88830 0.90585 0.91512 0.92792 0.94009 0.94149 0.96051 0.96637 0.99666 1.00931 1.02434 1.03337 1.04106 1.06088 1.06716 1.07646 1.08083 1.08328 1.08529 1.08777 1.10530 1.11690 1.12895 1.14065 1.16395 1.17851 1.19889 1.21319 1.23594 1.25268 1.26484 1.29042 1.33034 1.37794 1.38211 1.41357 1.45086 1.49660 1.51240 1.69054 1.69854 1.74078 1.75648 1.80374 22.27925 22.40070 22.44093 22.48168 22.49537 22.52864 22.54902 22.57143 22.57836 22.60428 22.61532 22.64843 22.66693 22.67556 22.71646 22.73601 22.78707 31.48441 31.50655 41.51090 41.51796 41.53736 41.55450 41.57397 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 41 42 O O O O O N N 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 H H H -0.273168 -0.271396 -0.306336 -0.196175 -0.343167 -0.647769 -0.013967 -0.288995 0.366166 -0.227184 0.066564 0.144367 0.227442 -0.384773 0.206054 0.152922 -0.354537 -0.251582 -0.163019 -0.224402 -0.256695 -0.250327 -0.670156 -0.668918 0.299403 0.318324 0.248345 0.260117 0.231540 0.235743 0.331118 0.394347 0.227454 0.237655 0.219756 0.235335 0.223471 0.252948 0.222134 0.217188 0.254090 0.220082 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N N C C C C C C C C C C C C C C C C C -0.273168 -0.271396 -0.306336 -0.196175 -0.343167 0.077696 -0.013967 0.010408 0.366166 0.091140 0.066564 0.144367 0.227442 -0.136428 0.206054 0.152922 -0.094420 -0.020041 -0.163019 0.011341 0.208414 0.204764 0.028398 0.022442 0.00000 1.43650523e-01 7.31700772e-01 -1.90503409e+00 2.50215119e+02 -8.80624658e+00 2.41179949e+02 -8.41425917e+00 -2.02606728e+01 1.44716234e+02 -6.7909 -4.8325 -3.4995 -0.0005 -0.0003 0.0006 26.6236 30.0027 38.4943 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5154 29.8392 38.4623 42.8538 64.8914 65.2802 71.3447 83.4730 97.9567 104.9411 123.4207 131.0093 139.2159 152.1278 193.2815 219.3989 229.5580 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