Gaussian 09 GINC-KIMIK2028 CBGUSER 000133479 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.15469999999988 0 1 AuxInfo=1/0/N:9,7,8,12,15,11,18,5,13,14,6,17,10,16,4,3,1,2/E:(2,3)/CRV:5.3,7.3,9.3,10.3,12.3,14.3/rA:37OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s7s8;s1s6;s6;s11;s10;s12s13;s13;s2s14;s3s16;s15s17;s5;s6;s7;s7;s8;s8;s9;s9;s4;s10;s11;s11;s12;s12;s15;s1;s18;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8566.inp" -scrdir="/scratch/" chk=000133479.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000133479 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 18 10 34 16 36 17 37 5 6 27 7 8 19 10 11 20 9 21 22 9 23 24 25 26 13 28 12 29 30 14 31 32 14 15 16 18 33 17 18 35 1.4319 0.9725 1.3663 0.973 1.3623 0.9726 1.4336 1.4642 1.0186 1.5429 1.543 1.096 1.5383 1.5333 1.0963 1.5429 1.0935 1.0977 1.543 1.0974 1.0935 1.0927 1.0961 1.5136 1.098 1.5293 1.0994 1.0951 1.5079 1.097 1.0969 1.4075 1.4048 1.4038 1.3944 1.0875 1.3942 1.3912 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 16 17 5 5 6 4 4 4 7 7 8 4 4 4 10 10 11 5 5 5 9 9 21 5 5 5 9 9 23 7 7 7 8 8 25 1 1 1 6 6 13 6 6 6 12 12 29 11 11 11 14 14 31 10 10 14 12 12 13 13 13 18 2 2 14 3 3 16 15 15 17 1 2 3 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 34 36 37 6 27 27 7 8 19 8 19 19 10 11 20 11 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 6 13 28 13 28 28 12 29 30 29 30 30 14 31 32 31 32 32 14 15 15 13 16 16 18 33 33 14 17 17 16 18 18 17 35 35 107.6232 108.5513 109.0435 110.5724 114.1375 110.9214 110.9897 111.0354 116.7218 87.1652 115.0042 112.242 110.675 110.8432 110.4212 110.0618 106.852 107.8704 87.1648 115.9542 116.6995 115.1364 111.6491 108.9442 87.1561 115.693 115.7266 113.0464 115.3748 108.7153 87.1657 115.9228 113.7573 115.875 113.7485 109.1332 107.6641 109.2732 106.9476 113.9148 109.6226 109.1807 112.2688 108.0939 113.024 108.1526 110.1658 104.7235 113.6389 107.7751 109.7273 109.8267 108.4432 107.2425 121.5661 119.1787 119.2348 121.8477 118.6957 119.3887 120.7741 120.1484 119.0772 120.411 118.8506 120.7382 120.6684 119.4026 119.9289 119.9299 119.2211 120.849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 34 34 34 36 36 37 37 6 6 6 27 27 27 5 5 5 27 27 27 4 4 4 8 8 8 19 19 19 4 4 4 7 7 7 19 19 19 4 4 4 11 11 11 20 20 20 4 4 4 10 10 10 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 6 6 28 28 6 6 6 29 29 29 30 30 30 11 11 31 31 32 32 10 10 15 15 10 10 14 14 12 12 13 13 13 13 33 33 2 2 14 14 3 3 16 16 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 16 16 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 6 13 28 14 17 16 18 7 8 19 7 8 19 10 11 20 10 11 20 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 1 13 28 1 13 28 1 13 28 12 29 30 12 29 30 12 29 30 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 14 15 14 15 14 15 14 31 32 14 31 32 14 31 32 13 16 13 16 13 16 12 16 12 16 18 33 18 33 2 17 2 17 17 35 17 35 3 18 3 18 15 35 15 35 63.5951 -172.2074 -54.1463 179.9591 0.0783 -179.9489 -0.0919 -60.1838 -155.3929 74.2433 173.9326 78.7236 -51.6403 177.3058 -60.2827 59.1977 -55.0255 67.386 -173.1336 -136.5506 106.7767 -23.6863 -25.0858 -141.7586 87.7785 88.1852 -28.4876 -158.9505 136.5049 22.2332 -106.6012 25.0848 -89.1868 141.9788 -90.8261 154.9022 26.0679 -161.5715 77.0859 -45.5748 75.562 -45.7806 -168.4413 -41.3079 -162.6504 74.6888 -63.3844 177.4085 61.9809 59.3832 -59.8239 -175.2514 175.6159 56.4088 -59.0188 25.0869 142.5877 -89.6692 142.5249 -99.9742 27.7689 -92.5811 24.9198 152.6629 -25.084 -142.6294 89.6804 91.6982 -25.8472 -153.5374 -142.3072 100.1474 -27.5428 -101.391 76.9526 19.0532 -162.6032 141.9556 -39.7007 -44.2963 -166.2426 77.293 74.8763 -47.07 -163.5344 -171.2111 66.8426 -49.6218 16.406 -166.6088 137.2067 -45.8081 -105.8958 71.0893 -3.8382 179.1971 177.8191 0.8544 -178.8364 0.9649 -0.4537 179.3476 2.2335 -177.888 179.2943 -0.8272 0.006 179.9979 -179.7974 0.1945 0.1171 -179.7391 -179.7632 0.3806 -179.8237 0.1845 0.0343 -179.9575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9674 LenP2D= 31682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.34D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00396 0.00528 0.00641 0.00765 0.01086 0.01269 0.01288 0.01573 0.02017 0.02088 0.02098 0.02108 0.02140 0.02172 0.02180 0.02191 0.02262 0.02275 0.02406 0.02901 0.03227 0.03292 0.04139 0.04377 0.04571 0.04704 0.04764 0.04769 0.04849 0.05035 0.05188 0.05643 0.05829 0.05948 0.06363 0.06459 0.06664 0.06759 0.07732 0.07837 0.08070 0.08128 0.08273 0.08597 0.09514 0.10380 0.10859 0.12290 0.12536 0.15632 0.15760 0.15976 0.16006 0.16025 0.16262 0.17799 0.19380 0.20585 0.21669 0.23340 0.23926 0.24438 0.24606 0.25069 0.25210 0.25907 0.26035 0.27433 0.27657 0.28293 0.28629 0.28905 0.30576 0.31007 0.33724 0.33862 0.33938 0.33971 0.34036 0.34045 0.34067 0.34127 0.34207 0.34256 0.34410 0.34504 0.35013 0.35127 0.35171 0.37516 0.38580 0.40162 0.41767 0.42951 0.44082 0.44512 0.45766 0.46204 0.47110 0.49964 0.51878 0.52711 0.52872 0.52901 RFO step: Lambda=-1.88092192D-07. 1 2 3 0.00179038 0.00000173 0.00000000 0.00000114 0.00000054 0.00000054 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 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 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.81500 1.87605 2.65303 1.87795 2.67900 1.86419 2.77497 2.80590 1.94823 2.96667 2.95751 2.11096 2.92694 2.93478 2.09634 2.96592 2.08379 2.08720 2.96633 2.08745 2.08375 2.08191 2.08646 2.87289 2.09820 2.91325 2.09173 2.09012 2.87464 2.08898 2.09770 2.69168 2.67438 2.67069 2.66679 2.06931 2.67424 2.65879 2.07279 1.88108 1.89249 1.95144 2.03014 1.95515 1.95432 2.04118 2.02622 1.98273 1.54787 1.90805 1.91273 1.89485 2.02567 1.86043 1.89762 1.88080 1.89958 1.54198 2.06094 1.91777 2.05390 1.94627 1.91605 1.54485 1.91932 2.05627 1.94588 2.05741 1.91405 1.54521 2.04482 1.95622 2.04452 1.95419 1.89948 1.93176 1.86084 1.90915 1.96864 1.87978 1.91342 1.93907 1.87505 1.93374 1.91885 1.91864 1.87699 1.96656 1.93008 1.92780 1.90500 1.89978 1.82934 2.11004 2.07618 2.09694 2.14210 2.07645 2.06463 2.11602 2.07794 2.08912 2.08151 2.08954 2.11211 1.98839 2.18749 2.10731 2.06927 2.10648 2.10743 1.18796 -2.94824 -0.88054 3.11408 -0.02063 3.10077 -0.04253 -1.24002 -3.03303 1.00879 2.76429 0.97129 -1.27008 2.98710 -1.15334 0.96526 -1.01682 1.12593 -3.03865 -2.39249 1.78314 -0.43222 -0.31887 -2.42643 1.64140 1.60670 -0.50086 -2.71622 2.40578 0.44466 -1.76535 0.31880 -1.64233 2.43085 -1.60228 2.71979 0.50977 -2.86480 1.33523 -0.77853 1.20004 -0.88312 -2.99688 -0.85618 -2.93934 1.23008 -1.02193 -3.12135 1.11618 1.11936 -0.98006 -3.02571 -3.11955 1.06422 -0.98143 0.31791 2.41204 -1.65725 2.43169 -1.75736 0.45653 -1.61507 0.47907 2.69296 -0.31890 -2.41330 1.65818 1.61688 -0.47752 -2.68923 -2.42995 1.75883 -0.45287 -1.77490 1.35913 0.34887 -2.80029 2.44339 -0.70577 -0.77522 -2.91249 1.35366 1.29806 -0.83922 -2.85625 -2.92204 1.22386 -0.79317 0.22227 -2.92237 2.37358 -0.77106 -1.92235 1.21619 -0.00568 3.13893 -3.13962 0.00500 -3.12845 -0.00273 0.00564 3.13135 -0.00276 3.13186 3.13593 -0.01264 -0.00860 3.13602 -3.13422 0.01040 0.00120 -3.13877 -3.13339 0.00983 -3.13883 -0.00027 0.00094 3.13951 -0.00012 0.00002 0.00004 0.00002 -0.00007 0.00000 -0.00001 -0.00009 -0.00002 0.00003 -0.00002 0.00004 0.00004 0.00003 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00003 0.00003 -0.00005 0.00000 0.00002 0.00004 0.00001 0.00002 -0.00003 0.00003 0.00007 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 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0.00032 0.00035 0.00024 0.00011 0.00015 0.00003 -0.00071 -0.00103 -0.00080 -0.00035 -0.00067 -0.00044 -0.00080 -0.00112 -0.00088 -0.00059 -0.00058 -0.00052 -0.00055 -0.00053 -0.00047 -0.00071 -0.00070 -0.00064 0.00085 0.00100 0.00086 0.00052 0.00066 0.00052 0.00056 0.00071 0.00057 -0.00035 -0.00031 -0.00054 -0.00058 -0.00054 -0.00077 -0.00070 -0.00066 -0.00089 0.00032 0.00030 0.00022 0.00004 0.00003 -0.00005 0.00039 0.00038 0.00030 0.00026 0.00020 0.00030 0.00023 0.00015 0.00009 -0.00020 -0.00035 -0.00041 -0.00030 -0.00046 -0.00051 -0.00016 -0.00032 -0.00038 0.00006 0.00001 0.00033 0.00029 0.00034 0.00030 -0.00008 -0.00004 -0.00002 0.00002 -0.00001 0.00001 -0.00008 -0.00005 -0.00007 0.00007 -0.00010 0.00003 0.00008 0.00014 0.00005 0.00011 0.00003 0.00011 -0.00011 -0.00003 0.00006 0.00000 -0.00003 -0.00009 -0.00044 0.00002 0.00002 -0.00002 -0.00036 -0.00001 -0.00012 -0.00047 -0.00009 0.00028 -0.00008 0.00003 0.00017 0.00003 0.00011 -0.00011 -0.00003 0.00001 0.00008 -0.00002 -0.00001 -0.00001 0.00002 0.00006 0.00006 0.00007 -0.00003 0.00004 0.00012 -0.00003 0.00003 -0.00012 0.00014 0.00011 -0.00016 0.00001 0.00003 0.00019 0.00006 0.00021 -0.00006 0.00026 0.00073 0.00023 0.00042 -0.00023 -0.00025 0.00006 0.00011 0.00037 -0.00002 -0.00022 0.00013 0.00014 -0.00006 -0.00009 0.00010 0.00007 -0.00022 0.00017 -0.00011 0.00007 0.00004 0.00013 -0.00026 -0.00009 0.00032 -0.00014 0.00004 0.00018 0.00002 -0.00022 0.00004 0.00002 -0.00003 0.00013 0.00004 0.00016 -0.00024 -0.00011 0.00004 -0.00011 0.00018 -0.00002 -0.00004 0.00000 -0.00001 -0.00003 0.00014 -0.00015 0.00013 -0.00016 0.00008 0.00006 -0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00005 -0.00016 0.00007 0.00009 0.00015 0.00006 -0.00020 0.00015 0.00014 -0.00030 -0.00007 -0.00027 -0.00011 0.00041 0.00027 -0.00177 -0.00202 -0.00209 -0.00192 -0.00170 -0.00363 -0.00346 -0.00324 0.00080 0.00063 0.00095 0.00225 0.00209 0.00240 0.00103 0.00119 0.00116 0.00074 0.00090 0.00087 0.00080 0.00095 0.00092 -0.00104 -0.00140 -0.00115 -0.00077 -0.00113 -0.00088 -0.00120 -0.00157 -0.00131 -0.00058 -0.00056 -0.00038 -0.00056 -0.00053 -0.00035 -0.00058 -0.00056 -0.00038 0.00052 0.00052 0.00044 0.00027 0.00027 0.00019 0.00018 0.00018 0.00009 -0.00076 -0.00061 -0.00083 -0.00101 -0.00086 -0.00108 -0.00098 -0.00083 -0.00106 0.00072 0.00058 0.00057 0.00054 0.00040 0.00038 0.00079 0.00065 0.00064 0.00062 0.00043 0.00066 0.00047 0.00039 0.00020 -0.00006 -0.00031 -0.00040 0.00007 -0.00018 -0.00027 0.00004 -0.00021 -0.00030 0.00022 -0.00003 0.00047 0.00022 0.00055 0.00030 -0.00055 -0.00030 -0.00035 -0.00011 0.00016 0.00022 -0.00003 0.00003 0.00020 0.00034 -0.00004 0.00010 0.00016 0.00018 0.00010 0.00012 -0.00008 0.00017 -0.00021 0.00003 0.00011 0.00009 -0.00016 -0.00019 2.81456 1.87607 2.65305 1.87792 2.67865 1.86418 2.77485 2.80543 1.94814 2.96695 2.95743 2.11100 2.92710 2.93481 2.09645 2.96581 2.08376 2.08721 2.96641 2.08743 2.08375 2.08190 2.08648 2.87295 2.09826 2.91332 2.09170 2.09016 2.87477 2.08895 2.09773 2.69156 2.67452 2.67080 2.66663 2.06933 2.67427 2.65898 2.07285 1.88129 1.89243 1.95169 2.03087 1.95538 1.95474 2.04095 2.02596 1.98278 1.54797 1.90842 1.91270 1.89462 2.02580 1.86057 1.89755 1.88071 1.89967 1.54206 2.06072 1.91794 2.05378 1.94634 1.91609 1.54498 1.91907 2.05617 1.94621 2.05727 1.91410 1.54539 2.04484 1.95601 2.04456 1.95421 1.89945 1.93188 1.86088 1.90932 1.96840 1.87967 1.91345 1.93896 1.87524 1.93372 1.91880 1.91864 1.87698 1.96653 1.93022 1.92766 1.90513 1.89962 1.82941 2.11011 2.07611 2.09694 2.14209 2.07645 2.06464 2.11599 2.07792 2.08917 2.08135 2.08962 2.11220 1.98853 2.18754 2.10711 2.06942 2.10663 2.10713 1.18788 -2.94850 -0.88066 3.11449 -0.02036 3.09900 -0.04456 -1.24211 -3.03494 1.00709 2.76066 0.96782 -1.27333 2.98790 -1.15271 0.96621 -1.01456 1.12802 -3.03625 -2.39145 1.78433 -0.43106 -0.31812 -2.42553 1.64226 1.60750 -0.49991 -2.71530 2.40475 0.44326 -1.76650 0.31803 -1.64346 2.42997 -1.60348 2.71822 0.50846 -2.86538 1.33467 -0.77892 1.19949 -0.88365 -2.99723 -0.85677 -2.93990 1.22970 -1.02141 -3.12083 1.11662 1.11963 -0.97979 -3.02553 -3.11937 1.06440 -0.98134 0.31715 2.41144 -1.65808 2.43068 -1.75822 0.45545 -1.61605 0.47824 2.69191 -0.31818 -2.41272 1.65875 1.61742 -0.47712 -2.68884 -2.42915 1.75949 -0.45223 -1.77428 1.35956 0.34953 -2.79982 2.44377 -0.70557 -0.77528 -2.91281 1.35325 1.29813 -0.83939 -2.85652 -2.92201 1.22365 -0.79347 0.22249 -2.92240 2.37405 -0.77084 -1.92181 1.21649 -0.00623 3.13864 -3.13998 0.00489 -3.12828 -0.00251 0.00561 3.13139 -0.00256 3.13221 3.13589 -0.01253 -0.00845 3.13620 -3.13412 0.01053 0.00113 -3.13860 -3.13360 0.00986 -3.13872 -0.00018 0.00078 3.13932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000018 0.008552 0.001791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.317516e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 18 10 34 16 36 17 37 5 6 27 7 8 19 10 11 20 9 21 22 9 23 24 25 26 13 28 12 29 30 14 31 32 14 15 16 18 33 17 18 35 1.4896 0.9928 1.4039 0.9938 1.4177 0.9865 1.4684 1.4848 1.031 1.5699 1.565 1.1171 1.5489 1.553 1.1093 1.5695 1.1027 1.1045 1.5697 1.1046 1.1027 1.1017 1.1041 1.5203 1.1103 1.5416 1.1069 1.106 1.5212 1.1054 1.1101 1.4244 1.4152 1.4133 1.4112 1.095 1.4151 1.407 1.0969 -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 = -0.0001|-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 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 10 16 17 5 5 6 4 4 4 7 7 8 4 4 4 10 10 11 5 5 5 9 9 21 5 5 5 9 9 23 7 7 7 8 8 25 1 1 1 6 6 13 6 6 6 12 12 29 11 11 11 14 14 31 10 10 14 12 12 13 13 13 18 2 2 14 3 3 16 15 15 17 1 2 3 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 34 36 37 6 27 27 7 8 19 8 19 19 10 11 20 11 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 6 13 28 13 28 28 12 29 30 29 30 30 14 31 32 31 32 32 14 15 15 13 16 16 18 33 33 14 17 17 16 18 18 17 35 35 107.7779 108.4315 111.8092 116.3183 112.022 111.974 116.9512 116.0937 113.6019 88.6863 109.3231 109.5912 108.5666 116.0624 106.595 108.7256 107.762 108.8377 88.3492 118.0834 109.8803 117.6795 111.5133 109.7815 88.5133 109.9691 117.8154 111.4909 117.8809 109.6671 88.5342 117.1595 112.0833 117.1423 111.9666 108.8324 110.6815 106.6183 109.3864 112.7947 107.7035 109.6306 111.1003 107.4326 110.7952 109.9417 109.9301 107.5437 112.6757 110.5853 110.4551 109.1485 108.8496 104.8133 120.8965 118.9561 120.1459 122.7331 118.972 118.2947 121.2393 119.057 119.6975 119.2618 119.722 121.015 113.9261 125.3338 120.74 118.5604 120.6925 120.7469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 34 34 34 36 36 37 37 6 6 6 27 27 27 5 5 5 27 27 27 4 4 4 8 8 8 19 19 19 4 4 4 7 7 7 19 19 19 4 4 4 11 11 11 20 20 20 4 4 4 10 10 10 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 6 6 28 28 6 6 6 29 29 29 30 30 30 11 11 31 31 32 32 10 10 15 15 10 10 14 14 12 12 13 13 13 13 33 33 2 2 14 14 3 3 16 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 16 16 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 6 13 28 14 17 16 18 7 8 19 7 8 19 10 11 20 10 11 20 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 1 13 28 1 13 28 1 13 28 12 29 30 12 29 30 12 29 30 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 14 15 14 15 14 15 14 31 32 14 31 32 14 31 32 13 16 13 16 13 16 12 16 12 16 18 33 18 33 2 17 2 17 17 35 17 35 3 18 3 18 15 35 15 68.065 -168.9214 -50.4515 178.4238 -1.1821 177.6609 -2.437 -71.0482 -173.7795 57.7997 158.3819 55.6505 -72.7703 171.1482 -66.0814 55.3055 -58.2593 64.5111 -174.1019 -137.0794 102.1664 -24.7644 -18.2698 -139.024 94.0451 92.057 -28.6972 -155.6281 137.8412 25.4772 -101.1472 18.2657 -94.0983 139.2773 -91.8037 155.8323 29.2079 -164.1408 76.503 -44.6067 68.7573 -50.5989 -171.7087 -49.0557 -168.4119 70.4783 -58.5525 -178.8402 63.9525 64.1344 -56.1533 -173.3606 -178.7369 60.9754 -56.2318 18.2148 138.2 -94.9534 139.3256 -100.6893 26.1574 -92.5365 27.4487 154.2953 -18.2717 -138.2722 95.0065 92.6405 -27.36 -154.0813 -139.2257 100.7738 -25.9475 -101.6943 77.8724 19.9888 -160.4445 139.9958 -40.4376 -44.4166 -166.8736 77.5588 74.3733 -48.0837 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 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4.082004 4.841258 4.202544 4.339600 6.020515 6.403732 6.397110 6.004945 7.850998 7.017536 3.899877 4.934649 2.457838 2.596940 0.000000 4.656607 2.925909 5.131376 2.942861 3.394155 2.953825 4.831294 4.370972 5.447824 3.664057 2.192014 1.110056 3.229372 2.153461 4.441878 2.882093 4.203984 4.851211 2.933875 3.913776 5.143015 5.347245 4.811607 4.330241 6.447215 5.678196 2.499884 4.419634 3.092566 2.442488 1.755475 0.000000 3.104018 5.303953 4.670794 4.596112 6.063950 4.185932 6.900766 6.875779 7.870105 2.708887 4.930267 4.752469 2.169628 3.446682 1.095034 3.900049 3.417679 2.172963 6.614602 4.824107 7.463867 6.453653 6.420957 7.418598 8.362095 8.723979 4.324463 2.517377 4.977523 5.993861 5.477078 5.329829 0.000000 0.992764 6.603862 7.295431 3.950311 5.009337 2.728469 5.173766 6.322226 6.629297 2.026736 3.490923 4.489410 3.268152 4.258929 3.936004 5.497721 5.910930 5.262787 5.441969 2.456385 5.232817 4.701688 6.255554 7.159034 7.172394 7.345223 4.499560 2.324012 3.071639 4.270230 5.140191 5.298690 3.728633 0.000000 5.152898 4.617522 2.795827 6.225355 7.624161 5.973809 8.766095 8.287128 9.539241 4.714009 6.269158 5.479878 3.457412 3.959413 2.185144 3.450110 2.181900 1.096876 7.979487 6.846704 9.372618 8.506478 7.865479 8.543556 10.115983 10.294104 5.604393 4.793008 6.362114 7.317819 5.914526 5.926547 2.513621 5.973978 0.000000 6.425756 0.993767 2.129454 6.222683 7.076516 6.043308 8.557039 7.796975 9.113518 5.774157 5.324185 3.823378 4.395663 3.245891 4.614958 1.959797 2.436709 3.839206 6.783219 7.105808 8.952066 8.874572 7.922838 7.587850 10.019398 9.420257 5.448722 6.481658 5.627100 5.944427 3.542342 3.882569 5.692684 7.378068 4.549573 0.000000 6.766038 3.671694 0.986487 7.332793 8.540910 7.157452 9.913338 9.148562 10.535152 6.246539 6.984777 5.755519 4.745485 4.452114 3.999998 3.231124 2.005512 2.608567 8.621053 8.177918 10.476637 9.904313 8.907651 9.126488 11.250008 11.108270 6.532558 6.603352 7.145384 7.895958 5.837658 6.022730 4.745692 7.708968 2.482706 3.088828 0.000000 0.7543888 0.2212618 0.2020809 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= 211 211 211 212 212 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9637 LenP2D= 31368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.77D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -823.811522663964 -823.896698345355 -0.085175681391 -824.155385460881 -0.258687115525 -824.165826072730 -0.010440611850 -824.178702443433 -0.012876370703 -824.180013183906 -0.001310740473 -824.180055579977 -0.000042396071 -824.180062089049 -0.000006509071 -824.179925174889 0.000136914160 -824.179925382666 -0.000000207777 -824.179925655526 -0.000000272860 -824.179925850927 -0.000000195401 -824.179925863645 -0.000000012718 -824.179925864252 -0.000000000607 -824.179925864371 -0.000000000119 -824.179925864383 -0.000000000012 -824.179925864 16 8.214610472924e+02 -4.665550176704e+03 1.649379624410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92837821e-01 7.68796238e-02 -6.12062030e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024804341 0.014973361 0.023358179 0.011232934 -0.022002258 0.016013712 -0.021486300 -0.033022065 0.008465623 -0.013495513 0.015704343 0.001212723 0.002971546 0.024280053 -0.037106911 -0.015339976 -0.008369955 -0.001655026 0.016792319 -0.010301941 0.029868180 0.010909484 -0.033134650 -0.004541428 0.018059489 0.009090317 -0.010800203 0.005422308 -0.014341766 -0.008632354 -0.011588819 0.011243580 0.014446493 0.002163016 0.000897718 0.004547429 0.002420050 0.006850567 0.001904496 0.006251964 -0.004507729 0.002278004 0.002878889 0.006123172 -0.003385940 0.001688907 0.011038235 -0.004957070 0.015755807 0.027215244 -0.007446783 0.005994401 0.011619859 -0.003424612 0.001681113 -0.006011058 0.008037036 0.007947495 0.002843782 -0.002404463 0.001167617 0.003707936 0.008315169 -0.007620525 -0.000231865 -0.005091467 -0.005529952 0.005450933 0.003361620 -0.000132378 -0.007201063 -0.005634874 0.007457546 0.001177702 -0.001435469 -0.000016926 -0.003637509 0.002599842 -0.006820447 -0.005454196 -0.006697171 0.004762946 -0.002941690 -0.011444979 -0.002551999 0.005034043 0.004264871 0.006571306 -0.003543300 -0.001587136 -0.003304846 -0.006211998 0.001502736 0.000939227 -0.008779663 -0.002370271 0.002350487 0.004874056 -0.001337111 0.012361296 0.011662190 0.002093828 -0.006923888 0.002259988 -0.004229742 -0.015954219 -0.009004948 -0.001648111 -0.012210021 0.002650575 -0.006438818 0.037106911 0.011244015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -824.210544816725 -824.210576420333 -0.000031603608 -824.210576030090 0.000000390243 -824.210576659531 -0.000000629440 -824.210576673739 -0.000000014208 -824.210576679895 -0.000000006156 -824.210576680377 -0.000000000482 -824.210576680407 -0.000000000030 -824.210576680393 0.000000000014 -824.210576680 9 8.201927462042e+02 -4.616011676077e+03 1.625519416716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 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 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 -18.806587 -18.784045 -18.751952 -13.971675 -9.967373 -9.957879 -9.944259 -9.920864 -9.919365 -9.910417 -9.909661 -9.903753 -9.899234 -9.891130 -9.888922 -9.885551 -9.884315 -9.881774 -0.985873 -0.956327 -0.916568 -0.822752 -0.779769 -0.749542 -0.714718 -0.685925 -0.662414 -0.642331 -0.587321 -0.579436 -0.569199 -0.560158 -0.544047 -0.512246 -0.487135 -0.481418 -0.461751 -0.452170 -0.437088 -0.428493 -0.421022 -0.410956 -0.401401 -0.395202 -0.379530 -0.371337 -0.360187 -0.353996 -0.345598 -0.339357 -0.332501 -0.318628 -0.316952 -0.308972 -0.301953 -0.295386 -0.288424 -0.281862 -0.280589 -0.277058 -0.266302 -0.263168 -0.258294 -0.212970 -0.206777 -0.182314 -0.161603 -0.030085 -0.025262 0.011965 0.052906 0.060884 0.068746 0.079633 0.094354 0.100804 0.101720 0.104195 0.110993 0.116263 0.128536 0.138943 0.140202 0.149989 0.153963 0.160272 0.168637 0.172135 0.174342 0.177684 0.182109 0.187554 0.196455 0.204112 0.208088 0.217096 0.221422 0.231132 0.234604 0.240486 0.242727 0.252091 0.255095 0.262568 0.268247 0.282220 0.287450 0.291859 0.296981 0.317818 0.320944 0.325639 0.335550 0.338102 0.345350 0.348946 0.357069 0.362437 0.365625 0.372004 0.382432 0.383602 0.395937 0.400359 0.410568 0.413472 0.419170 0.428167 0.432890 0.438872 0.443506 0.456255 0.471825 0.477312 0.484541 0.502426 0.508812 0.518027 0.526161 0.531914 0.541609 0.566225 0.577944 0.587871 0.602434 0.610146 0.629219 0.649867 0.664350 0.671796 0.688014 0.707264 0.708222 0.751679 0.779844 0.792597 0.795413 0.810748 0.823096 0.842735 0.855631 0.871140 0.885537 0.901058 0.914185 0.946189 0.955880 0.962104 0.968149 0.980048 0.988621 1.006675 1.033110 1.038051 1.050136 1.074232 1.092943 1.105481 1.108505 1.132999 1.141510 1.147812 1.155660 1.179863 1.190153 1.197186 1.205523 1.224117 1.234543 1.242792 1.292502 1.327236 1.403178 1.411269 1.471628 1.494136 1.613001 1.701707 1.745372 1.761085 22.298035 22.513660 22.554943 22.576448 22.586957 22.604476 22.615450 22.632955 22.673733 22.696690 22.699447 22.708014 22.736835 22.812705 31.557279 41.501634 41.529687 41.534293 29.117439 29.117015 29.118389 22.047993 15.955438 15.954113 15.958396 15.958364 15.959632 15.953761 15.954707 15.953551 15.954598 15.956710 15.958824 15.957531 15.957708 15.956862 2.503661 2.669903 2.500204 1.688197 1.575001 1.419586 1.578496 1.732558 1.628437 1.676241 1.406298 1.548493 1.524616 1.563415 1.587036 1.604381 1.585696 1.310409 1.591715 1.287771 1.432791 1.159526 1.343861 1.297935 1.432508 1.068331 1.293428 1.316281 1.445952 1.626188 1.393143 1.370560 1.007651 1.597461 1.887830 1.946517 1.489961 1.784630 1.438156 1.609035 1.358541 1.360354 1.319874 1.643728 1.565776 2.180174 1.418768 1.824196 1.710074 1.624967 1.644050 1.585925 1.490684 1.173153 1.667185 1.213990 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13241 0.85938 0.94927 0.92432 1.14529 1.08413 1.19022 0.39657 0.32349 0.43282 1.13229 0.85946 0.94666 0.90111 1.13321 1.06738 1.25648 0.33395 0.32568 0.48466 1.13225 0.85954 0.93943 0.90082 1.03862 1.18236 1.24474 0.28601 0.44282 0.46430 1.15934 0.83095 0.83041 0.77594 0.94313 1.07096 1.03699 0.13410 0.27495 0.30013 1.17441 0.81413 0.73492 0.55389 0.81097 0.86679 0.89240 0.01985 0.12364 0.08634 1.17438 0.81403 0.72733 0.59979 0.89020 0.86713 0.82731 0.10948 0.07274 0.07439 1.17434 0.81423 0.72861 0.62509 0.84387 0.89171 0.90597 0.10484 0.11983 0.26371 1.17433 0.81422 0.72594 0.64809 0.84046 0.92119 0.88298 0.10212 0.27519 0.11747 1.17433 0.81430 0.72675 0.61972 0.87643 0.87943 0.88216 0.13595 0.14735 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0.26575 0.47228 0.14179 0.47928 0.14741 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.437920 -0.440873 -0.490892 -0.356895 -0.077348 -0.156787 -0.472213 -0.501990 -0.435973 -0.339025 -0.438325 -0.518525 0.424784 0.138687 -0.415608 0.005432 0.138489 -0.373681 0.213402 0.219045 0.225370 0.219277 0.221681 0.223180 0.222982 0.212892 0.270610 0.233555 0.236015 0.209332 0.254008 0.233122 0.242977 0.330742 0.221241 0.385922 0.373310 0.00000 -2.35713159e-01 1.09154308e-01 -6.88293432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5991 0.2774 -1.7495 1.8699 -88.5827 -105.6588 -106.9233 2.4060 13.1555 -1.9519 11.8056 -5.2705 -6.5351 2.4060 13.1555 -1.9519 -161.1047 18.5793 -3.2889 4.1285 -5.4147 -45.7444 -22.9249 2.0078 -5.4450 11.7559 -4828.5549 -1095.6679 -755.6122 51.2603 262.3868 95.5178 -29.9142 17.1911 -43.3964 -1080.5042 -951.9585 -323.5243 -38.8924 31.5022 10.0587 0 -824.2105767 4.662E-9 4.188E-5 8.777149,-3.9184973,-4.8586517,1.788788,9.7807563,-1.4511775 C01 [X(C14H19N1O3)] -0.2357132 0.1091543 -0.6882934 @ 0.000009278 -0.000080145 -0.000126095 0.000025696 -0.000045163 0.000054379 0.000083836 0.000028618 -0.000020078 -0.000027195 0.000052518 0.000129775 -0.000025195 -0.000029972 -0.000043804 0.000038571 -0.000109046 -0.000088257 0.000042225 0.000023162 -0.000013949 0.000002314 -0.000030766 -0.000002744 -0.000016209 0.000029279 0.000010414 -0.000052081 0.000140471 0.000055854 0.000016595 0.000026968 0.000057634 -0.000007568 0.000002565 0.000049113 0.000001625 -0.000085810 0.000014762 0.000025676 0.000030132 0.000000345 -0.000068409 -0.000024121 -0.000040510 -0.000019061 0.000059430 -0.000015642 -0.000127801 -0.000094870 -0.000002203 0.000100361 0.000065305 -0.000006884 -0.000014733 -0.000032972 0.000018635 0.000012224 0.000035671 -0.000020226 -0.000019485 0.000001435 -0.000015528 0.000020815 0.000016255 -0.000015663 -0.000023525 -0.000006356 0.000021717 0.000012020 0.000005666 0.000033962 -0.000001608 -0.000005495 0.000007521 0.000008891 0.000010154 0.000025077 0.000021771 0.000023433 -0.000023275 0.000005647 -0.000001279 -0.000014384 -0.000007164 0.000003059 -0.000023028 0.000000350 0.000023775 0.000002730 -0.000002326 0.000005868 -0.000007448 0.000018086 0.000006355 0.000003374 0.000004674 -0.000009839 -0.000013422 0.000008927 0.000021298 -0.000007414 -0.000019701 -0.000038590 -0.000015363 -0.000010281 0.000002366 0.000001014 -0.000017239 -0.000019356 0.000029610 230.15469999999988 AuxInfo=1/0/N:9,7,8,12,15,11,18,5,13,14,6,17,10,16,4,3,1,2/E:(2,3)/CRV:5.3,7.3,9.3,10.3,12.3,14.3/rA:37OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s7s8;s1s6;s6;s11;s10;s12s13;s13;s2s14;s3s16;s15s17;s5;s6;s7;s7;s8;s8;s9;s9;s4;s10;s11;s11;s12;s12;s15;s1;s18;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000133479 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:9,7,8,12,15,11,18,5,13,14,6,17,10,16,4,3,1,2/E:(2,3)/CRV:5.3,7.3,9.3,10.3,12.3,14.3/rA:37OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s7s8;s1s6;s6;s11;s10;s12s13;s13;s2s14;s3s16;s15s17;s5;s6;s7;s7;s8;s8;s9;s9;s4;s10;s11;s11;s12;s12;s15;s1;s18;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9186.inp" -scrdir="/scratch/" chk=000133479-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 000133479 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000496 0.000142 0.088308 0.028348 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.036293e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1346.0889036647 218 508 218 67 67 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 37 37 37 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 0 230.15469999999988 AuxInfo=1/0/N:9,7,8,12,15,11,18,5,13,14,6,17,10,16,4,3,1,2/E:(2,3)/CRV:5.3,7.3,9.3,10.3,12.3,14.3/rA:37OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s7s8;s1s6;s6;s11;s10;s12s13;s13;s2s14;s3s16;s15s17;s5;s6;s7;s7;s8;s8;s9;s9;s4;s10;s11;s11;s12;s12;s15;s1;s18;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.680429 0.000000 6.332804 2.687242 0.000000 3.766729 5.349293 6.687313 0.000000 4.964346 6.170487 7.827081 1.468450 0.000000 2.499542 5.128253 6.506281 1.484816 2.508864 0.000000 5.422499 7.630054 9.237447 2.590480 1.569893 3.252028 0.000000 6.290024 6.979526 8.479366 2.574373 1.565048 3.923138 2.191182 0.000000 6.806395 8.237978 9.854746 3.461125 2.187673 4.510036 1.569495 1.569716 0.000000 1.489633 4.992519 5.750223 2.463374 3.823506 1.548868 4.543890 5.017587 5.750115 0.000000 3.040276 4.350390 6.204995 2.577362 3.183073 1.553020 4.088297 4.663195 5.259004 2.520976 0.000000 3.774242 2.838331 4.897038 3.076619 3.803058 2.551918 5.075880 5.011454 5.960441 3.027679 1.541623 0.000000 2.413623 3.720758 4.230008 3.136890 4.528443 2.556320 5.594866 5.572870 6.597898 1.520269 2.908864 2.585754 0.000000 3.377679 2.430640 3.697891 3.371247 4.509708 2.895692 5.795146 5.562645 6.676101 2.562014 2.549272 1.521196 1.424375 0.000000 3.122949 4.208965 3.762950 4.253998 5.698874 3.843901 6.727837 6.556972 7.655414 2.529297 4.318163 3.874912 1.415223 2.460974 0.000000 4.556713 1.403924 2.374805 4.594905 5.674227 4.295714 7.061370 6.542420 7.793982 3.842169 3.850427 2.528647 2.436091 1.413266 2.805087 0.000000 4.961742 2.437968 1.417669 5.420282 6.647315 5.164597 7.987900 7.401917 8.708415 4.337723 5.000584 3.841911 2.817949 2.461908 2.422719 1.415148 0.000000 4.384787 3.729428 2.509280 5.293677 6.671745 4.998455 7.855887 7.420967 8.659367 3.840249 5.203632 4.383071 2.462901 2.862540 1.411206 2.453092 1.406971 0.000000 5.306940 5.846837 7.821382 2.172036 1.117075 2.827136 2.207484 2.206728 2.698079 4.276347 2.915005 3.451871 4.816723 4.483193 6.100963 5.583987 6.725702 6.960961 0.000000 2.636866 6.179926 7.554860 2.091932 2.699157 1.109337 2.859884 4.135916 4.333043 2.162858 2.180610 3.503203 3.480424 3.946912 4.670068 5.357939 6.192958 5.921997 3.088037 0.000000 5.555929 7.987551 9.761635 3.283917 2.304421 3.533514 1.102692 3.147739 2.299374 4.921252 4.098664 5.279987 6.048451 6.176992 7.270098 7.489837 8.504825 8.422479 2.510653 2.924941 0.000000 5.077142 7.974575 9.312395 2.672192 2.205394 3.249509 1.104500 2.720810 2.225903 4.258870 4.410671 5.453299 5.460061 5.928642 6.452309 7.227647 8.001165 7.675143 3.089423 2.715739 1.805608 0.000000 6.235927 7.167598 8.333526 2.653991 2.202363 4.095860 2.721776 1.104631 2.225916 4.897939 5.094214 5.377654 5.432867 5.636270 6.223417 6.570228 7.240666 7.097486 3.089822 4.345912 3.802746 2.822846 0.000000 7.016081 6.822113 8.420514 3.258190 2.296913 4.602131 3.148139 1.102675 2.301901 5.690754 5.087208 5.163925 6.007983 5.773263 6.978084 6.577531 7.479613 7.671329 2.507943 4.969744 3.967546 3.801952 1.804435 0.000000 7.439581 9.168936 10.625396 4.220409 3.134664 5.296668 2.292514 2.292512 1.101697 6.399979 6.208757 6.936468 7.313990 7.532399 8.263526 8.647134 9.464267 9.303178 3.776945 5.032974 2.991605 2.523222 2.522540 2.994315 0.000000 7.494383 8.532877 10.367032 4.178543 2.747298 5.119543 2.232787 2.231518 1.104106 6.488746 5.594447 6.267873 7.275547 7.174426 8.418995 8.253769 9.279037 9.365885 2.825212 4.945178 2.537893 3.115678 3.114132 2.538801 1.793904 0.000000 4.117891 4.636185 5.881902 1.030961 2.086754 2.100751 3.456249 2.800338 4.030024 2.679595 2.868751 2.814468 2.823999 2.876337 3.832410 3.904831 4.690186 4.674764 2.584987 2.975095 4.203480 3.592418 2.762325 3.196431 4.783048 4.698813 0.000000 2.133037 5.762376 6.218669 2.558573 3.932313 2.162803 4.490896 4.886633 5.601399 1.110320 3.471264 3.963256 2.162915 3.381533 2.702628 4.537404 4.814036 4.078996 4.633394 2.537396 5.028124 3.979436 4.542260 5.654166 6.083926 6.476916 2.799144 0.000000 2.615738 4.700702 6.410360 3.485296 4.158097 2.160344 4.841269 5.680476 6.149054 2.686017 1.106897 2.183076 3.129706 2.923008 4.436646 4.156783 5.209282 5.338311 3.921548 2.484333 4.696846 5.048271 6.072729 6.165525 7.058973 6.484841 3.831204 3.731629 0.000000 3.986586 4.951453 7.064564 2.896012 2.957148 2.203377 3.729376 4.435010 4.826563 3.493132 1.106044 2.182289 3.973209 3.489364 5.388155 4.690504 5.936887 6.241037 2.376001 2.504502 3.545731 4.287855 5.081385 4.793869 5.843522 4.966395 3.307757 4.331632 1.785113 0.000000 4.388639 2.589757 4.927792 4.145535 4.731677 3.505383 5.951748 5.944909 6.831661 3.923816 2.190201 1.105440 3.371923 2.153885 4.541421 2.713619 4.082004 4.841258 4.202543 4.339600 6.020515 6.403732 6.397109 6.004944 7.850998 7.017536 3.899876 4.934649 2.457838 2.596940 0.000000 4.656606 2.925910 5.131376 2.942862 3.394155 2.953825 4.831294 4.370972 5.447824 3.664057 2.192014 1.110056 3.229371 2.153461 4.441878 2.882092 4.203983 4.851211 2.933875 3.913776 5.143015 5.347245 4.811607 4.330241 6.447215 5.678196 2.499883 4.419634 3.092566 2.442488 1.755474 0.000000 3.104019 5.303954 4.670795 4.596112 6.063950 4.185932 6.900767 6.875779 7.870105 2.708887 4.930267 4.752470 2.169628 3.446682 1.095034 3.900050 3.417679 2.172964 6.614603 4.824107 7.463868 6.453653 6.420958 7.418598 8.362095 8.723979 4.324464 2.517377 4.977523 5.993861 5.477079 5.329829 0.000000 0.992764 6.603862 7.295432 3.950311 5.009336 2.728469 5.173765 6.322225 6.629297 2.026736 3.490923 4.489409 3.268152 4.258929 3.936005 5.497721 5.910930 5.262788 5.441968 2.456385 5.232816 4.701688 6.255553 7.159034 7.172393 7.345222 4.499560 2.324012 3.071638 4.270229 5.140191 5.298689 3.728633 0.000000 5.152899 4.617522 2.795827 6.225355 7.624161 5.973809 8.766095 8.287128 9.539241 4.714009 6.269158 5.479879 3.457412 3.959413 2.185143 3.450110 2.181900 1.096875 7.979487 6.846704 9.372618 8.506478 7.865479 8.543556 10.115983 10.294105 5.604393 4.793008 6.362114 7.317819 5.914526 5.926546 2.513621 5.973979 0.000000 6.425756 0.993767 2.129453 6.222684 7.076516 6.043308 8.557039 7.796976 9.113518 5.774157 5.324185 3.823379 4.395663 3.245891 4.614958 1.959797 2.436710 3.839206 6.783220 7.105808 8.952067 8.874573 7.922839 7.587850 10.019399 9.420258 5.448722 6.481658 5.627101 5.944428 3.542343 3.882569 5.692685 7.378068 4.549572 0.000000 6.766038 3.671694 0.986487 7.332793 8.540909 7.157452 9.913338 9.148562 10.535152 6.246539 6.984778 5.755519 4.745485 4.452115 3.999997 3.231124 2.005512 2.608567 8.621053 8.177919 10.476637 9.904314 8.907651 9.126488 11.250008 11.108270 6.532558 6.603352 7.145384 7.895958 5.837658 6.022730 4.745693 7.708968 2.482706 3.088828 0.000000 C14H19NO3 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 0 230.15469999999988 AuxInfo=1/0/N:9,7,8,12,15,11,18,5,13,14,6,17,10,16,4,3,1,2/E:(2,3)/CRV:5.3,7.3,9.3,10.3,12.3,14.3/rA:37OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s7s8;s1s6;s6;s11;s10;s12s13;s13;s2s14;s3s16;s15s17;s5;s6;s7;s7;s8;s8;s9;s9;s4;s10;s11;s11;s12;s12;s15;s1;s18;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7543888 0.2212618 0.2020809 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= 10731 NPrTT= 54391 LenC2= 9637 LenP2D= 31368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.77D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 212 212 212 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -823.870648273708 -823.940499377164 -0.069851103457 -824.181678496235 -0.241179119070 -824.197220035489 -0.015541539255 -824.209457165761 -0.012237130271 -824.210822172344 -0.001365006583 -824.210875372518 -0.000053200174 -824.210882744546 -0.000007372028 -824.210487860065 0.000394884481 -824.210488524527 -0.000000664462 -824.210488647489 -0.000000122962 -824.210489098194 -0.000000450705 -824.210489117018 -0.000000018824 -824.210489117947 -0.000000000929 -824.210489118178 -0.000000000231 -824.210489118144 0.000000000034 -824.210489118161 -0.000000000017 -824.210489118 17 8.201931435336e+02 -4.616011920408e+03 1.625519384092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186759. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 2.67D+02 9.11D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 5.96D+01 1.61D+00. 111 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 2.10D-01 5.09D-02. 111 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.42D-04 8.25D-04. 65 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.48D-08 9.98D-06. 5 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.38D-12 1.09D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.27D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 516 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.664 13.729 155.031 17.488 -12.914 135.112 314.258 40.821 293.930 38.593 -47.227 246.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2857.600S Sat Jul 8 13:05:47 2017 -18.80659 -18.78405 -18.75193 -13.97170 -9.96738 -9.95788 -9.94425 -9.92086 -9.91936 -9.91042 -9.90966 -9.90375 -9.89924 -9.89114 -9.88892 -9.88554 -9.88431 -9.88176 -0.98587 -0.95633 -0.91656 -0.82276 -0.77976 -0.74953 -0.71472 -0.68593 -0.66242 -0.64233 -0.58732 -0.57943 -0.56920 -0.56016 -0.54405 -0.51225 -0.48713 -0.48141 -0.46175 -0.45217 -0.43708 -0.42848 -0.42102 -0.41095 -0.40140 -0.39520 -0.37953 -0.37134 -0.36019 -0.35400 -0.34560 -0.33937 -0.33250 -0.31863 -0.31695 -0.30897 -0.30195 -0.29539 -0.28842 -0.28186 -0.28059 -0.27706 -0.26630 -0.26317 -0.25829 -0.21296 -0.20678 -0.18232 -0.16162 -0.03009 -0.02527 0.01197 0.05291 0.06088 0.06874 0.07963 0.09435 0.10079 0.10171 0.10419 0.11099 0.11626 0.12855 0.13894 0.14020 0.14999 0.15396 0.16027 0.16864 0.17214 0.17435 0.17769 0.18211 0.18755 0.19644 0.20411 0.20809 0.21710 0.22142 0.23115 0.23461 0.24049 0.24273 0.25208 0.25510 0.26256 0.26824 0.28211 0.28745 0.29186 0.29697 0.31782 0.32094 0.32564 0.33556 0.33810 0.34536 0.34896 0.35707 0.36247 0.36563 0.37201 0.38245 0.38362 0.39595 0.40035 0.41059 0.41347 0.41920 0.42818 0.43292 0.43889 0.44352 0.45628 0.47180 0.47733 0.48453 0.50245 0.50882 0.51802 0.52616 0.53191 0.54161 0.56625 0.57798 0.58789 0.60242 0.61017 0.62923 0.64986 0.66438 0.67178 0.68803 0.70729 0.70832 0.75168 0.77984 0.79262 0.79544 0.81075 0.82311 0.84276 0.85564 0.87115 0.88556 0.90102 0.91418 0.94617 0.95584 0.96210 0.96815 0.98005 0.98864 1.00669 1.03310 1.03805 1.05013 1.07424 1.09293 1.10547 1.10850 1.13301 1.14150 1.14780 1.15566 1.17984 1.19013 1.19719 1.20552 1.22412 1.23456 1.24281 1.29251 1.32723 1.40316 1.41126 1.47166 1.49413 1.61299 1.70173 1.74537 1.76113 22.29804 22.51367 22.55495 22.57645 22.58697 22.60448 22.61546 22.63296 22.67374 22.69670 22.69945 22.70802 22.73683 22.81271 31.55725 41.50164 41.52970 41.53429 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.438005 -0.440924 -0.490916 -0.357070 -0.077162 -0.156469 -0.472109 -0.501713 -0.436215 -0.339217 -0.438487 -0.518378 0.425245 0.138337 -0.415665 0.005304 0.138642 -0.373754 0.213279 0.219002 0.225359 0.219247 0.221585 0.223136 0.223016 0.212930 0.270601 0.233633 0.235999 0.209365 0.254032 0.233125 0.243026 0.330737 0.221253 0.385923 0.373310 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 O O O N C C C C C C C C C C C C C C -0.107269 -0.055002 -0.117607 -0.086469 0.136117 0.062533 -0.027503 -0.056992 -0.000269 -0.105583 0.006877 -0.031222 0.425245 0.138337 -0.172639 0.005304 0.138642 -0.152501 0.00000 -2.40583090e-01 -1.14297349e-02 -6.95090532e-01 2.06664075e+02 1.37293600e+01 1.55030574e+02 1.74875198e+01 -1.29140775e+01 1.35111708e+02 -36.0861 -13.0436 -7.4088 -0.0008 -0.0004 0.0005 9.5501 27.2559 45.6241 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.4405 27.2436 45.5586 80.8785 103.4568 128.2500 151.7904 172.5935 211.0726 222.5989 255.6856 257.9072 284.3173 287.5328 292.5325 316.7589 342.8802 385.0033 421.4419 453.4726 470.0708 492.3013 494.3215 510.3867 550.2790 576.9884 588.1133 618.5471 626.2406 672.2438 694.0035 717.7609 762.7521 770.9514 787.5784 791.1948 840.7005 877.0975 879.5971 906.6622 911.9369 927.8662 942.3006 946.5623 960.8795 979.3440 988.1031 1024.3222 1052.1974 1097.7843 1115.9952 1124.0750 1128.0665 1150.3704 1162.7457 1170.3381 1174.5150 1188.5667 1203.1387 1210.9668 1213.4105 1216.6886 1232.4109 1236.0573 1238.8232 1252.0144 1256.6431 1270.8349 1289.5395 1302.2413 1324.9978 1345.1220 1349.1066 1353.2363 1386.7775 1413.6435 1440.3949 1445.5385 1451.0302 1458.1517 1463.2134 1475.1294 1484.2500 1489.1899 1599.1715 1633.6388 2874.1048 2963.9050 2970.7754 2979.8099 2998.9745 3010.0256 3011.4707 3023.4433 3034.7436 3053.4336 3078.3476 3085.7295 3104.5484 3122.8807 3151.6741 3418.6014 3521.5314 3532.0012 3625.4280 2.7281 4.8380 3.8356 4.6915 3.0536 4.7117 2.8904 3.1548 3.9758 4.3450 2.5460 1.3160 3.0059 4.1380 1.2723 3.2696 2.7404 4.4033 3.3530 2.7986 4.6219 1.4386 2.2634 3.4343 3.0444 4.2658 1.8425 2.6889 3.5636 4.7344 2.3092 4.0500 2.3046 1.8458 1.2813 1.6407 3.7201 2.2512 2.2383 2.1184 2.0180 2.0327 3.1639 2.1933 1.7476 2.6305 3.2220 2.2174 2.0577 1.8261 2.4140 1.7957 1.3632 1.4634 1.4701 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