Gaussian 09 GINC-KIMIK2019 CBGUSER 000018113 EM64L-G09RevD.01 27-Apr-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 240.17269999999985 0 1 AuxInfo=1/0/N:11,19,17,18,15,16,6,7,8,9,12,13,10,14,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,14.3,18.1/rA:41OO1NNCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s3;s3;s5;s5;s1s8;s1s9;s2s4s5;s10;s10;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s15;s16;s4;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19181.inp" -scrdir="/scratch/" chk=000018113.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 000018113 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 12 13 14 7 8 9 14 37 38 6 10 11 14 7 20 21 22 23 12 24 25 13 26 27 15 16 28 29 30 31 32 33 34 17 35 18 36 19 39 19 40 41 1.4281 1.4281 1.2307 1.4614 1.4694 1.4696 1.3796 1.0146 1.0146 1.5662 1.5386 1.5484 1.5531 1.5342 1.0951 1.0987 1.0958 1.0957 1.5259 1.0976 1.0922 1.5261 1.0959 1.0979 1.3719 1.372 1.0973 1.0962 1.0948 1.0948 1.0969 1.0969 1.0947 1.395 1.0848 1.3949 1.0825 1.3947 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 7 7 8 14 14 37 6 6 6 10 10 11 5 5 5 7 7 20 3 3 3 6 6 22 3 3 3 12 12 24 3 3 3 13 13 26 5 5 15 5 5 5 28 28 29 1 1 1 8 8 31 1 1 1 9 9 33 2 2 4 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 1 3 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 8 9 9 37 38 38 10 11 14 11 14 14 7 20 21 20 21 21 6 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 15 16 16 28 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 4 5 5 17 35 35 18 36 36 19 39 39 19 40 40 18 41 41 110.8199 110.8015 110.7986 110.0368 122.8397 120.7086 116.4435 109.8514 108.5336 108.2264 114.5364 109.2108 106.2631 115.4939 105.1192 110.4784 110.9458 108.7425 105.5891 109.9608 110.5168 108.8263 110.7905 109.3389 107.3426 109.8293 110.5922 112.7949 109.6136 105.2317 108.6174 109.8468 110.3543 110.2812 108.8904 109.3672 108.0624 118.2886 118.3054 123.406 110.4337 112.7882 112.6733 106.0706 107.0162 107.475 110.3711 107.6193 109.4724 109.9491 111.7164 107.5874 110.3904 109.4933 107.6963 111.6456 109.8974 107.5981 122.159 123.1773 114.6624 118.2992 122.7296 118.9685 118.2941 124.5897 117.1162 119.9964 120.0157 119.9878 119.9974 120.052 119.9506 120.007 120.0006 119.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 37 37 38 38 10 10 10 11 11 11 14 14 14 6 6 11 11 14 14 6 6 6 10 10 10 14 14 14 6 6 10 10 11 11 5 5 5 20 20 20 21 21 21 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 5 5 16 16 5 5 15 15 10 10 35 35 10 10 36 36 15 15 39 39 16 16 40 40 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 12 12 12 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 31 32 9 33 34 6 22 23 6 22 23 12 24 25 12 24 25 13 26 27 13 26 27 2 5 2 5 7 20 21 7 20 21 7 20 21 15 16 15 16 15 16 28 29 30 28 29 30 28 29 30 2 4 2 4 2 4 3 22 23 3 22 23 3 22 23 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 17 35 17 35 18 36 18 36 19 39 19 39 19 40 19 40 18 41 18 41 17 41 17 41 59.77 179.7561 -63.5926 -59.7239 63.5765 -179.7055 61.2018 -61.4226 -179.0583 -176.3619 61.0137 -56.622 179.5312 58.4219 -63.4369 56.6524 -64.4568 173.6844 -179.4874 60.4442 -58.8737 -56.607 -176.6754 64.0067 179.0425 -1.3437 0.1147 179.7285 -57.8335 179.5452 66.0889 68.0892 -54.532 -167.9884 -176.9901 60.3887 -53.0677 -58.5472 121.4263 179.0208 -1.0058 60.004 -120.0225 58.0678 176.5537 -61.542 -178.788 -60.3021 61.6022 -58.1273 60.3585 -177.7372 -0.8359 179.5547 -120.3965 59.9941 115.5658 -64.0436 -179.5531 -57.0903 61.0194 -60.0851 62.3776 -179.5126 55.6203 178.083 -63.8072 -58.0311 -176.6038 64.0183 63.6649 -54.9079 -174.2858 -179.7017 61.7256 -57.6523 57.9357 -64.105 176.583 178.8898 56.849 -62.4629 -63.2287 174.7305 55.4185 179.9935 -0.6106 0.0215 179.4175 -179.9896 -0.062 -0.0176 179.9099 -0.0187 179.8591 -179.4378 0.44 0.0109 179.9923 -179.9221 0.0593 0.013 179.9768 -179.8649 0.0989 -0.009 -179.9728 -179.9905 0.0457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11243 LenP2D= 36148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.98D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00219 0.00252 0.00307 0.00547 0.00756 0.00776 0.01016 0.01419 0.01537 0.01713 0.01938 0.02143 0.02156 0.02157 0.02159 0.02219 0.02251 0.02324 0.02366 0.02383 0.03322 0.03328 0.03877 0.04466 0.04549 0.04730 0.04811 0.05021 0.05174 0.05323 0.05525 0.05587 0.05597 0.05728 0.06151 0.06317 0.06327 0.07248 0.08550 0.08811 0.08946 0.09024 0.09384 0.09414 0.10901 0.11582 0.11673 0.12398 0.12784 0.13232 0.14446 0.15246 0.15593 0.15816 0.15886 0.15995 0.16000 0.16002 0.16010 0.16040 0.16055 0.16137 0.16287 0.16537 0.18661 0.21316 0.21945 0.21993 0.22063 0.22526 0.24948 0.25252 0.26154 0.26584 0.27611 0.28422 0.28791 0.28828 0.29641 0.30009 0.31095 0.33789 0.33864 0.33931 0.33941 0.34001 0.34028 0.34092 0.34133 0.34140 0.34174 0.34244 0.34267 0.34311 0.34397 0.34509 0.34544 0.35212 0.35262 0.35270 0.35425 0.35459 0.35761 0.37437 0.39270 0.40167 0.42456 0.43645 0.45213 0.45269 0.46456 0.47148 0.48756 0.50079 0.51026 0.88369 RFO step: Lambda=-1.26953240D-07. 1 2 3 0.00173251 0.00000143 0.00000000 0.00000084 0.00000010 0.00000010 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 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 A75 A76 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 2.78329 2.78238 2.39512 2.80814 2.80987 2.80949 2.60951 1.92591 1.92741 2.96124 2.91295 2.94687 2.96626 2.91346 2.08635 2.08981 2.11682 2.09201 2.90488 2.11778 2.08725 2.90466 2.09159 2.11727 2.69291 2.68261 2.08422 2.08856 2.08566 2.08357 2.10056 2.10073 2.08396 2.66546 2.07145 2.67420 2.06755 2.67471 2.07094 2.66792 2.07110 2.07035 1.90877 1.97411 1.94861 1.91754 2.12247 2.06427 2.09508 1.93566 1.91318 1.85844 1.97290 1.95630 1.82082 1.99510 1.85969 1.91942 1.94873 1.87722 1.85939 1.95385 1.93625 1.87022 1.92631 1.90370 1.87048 1.92139 1.94024 1.91140 1.90573 1.89990 1.88440 1.92179 1.89924 1.94769 1.91017 1.89980 1.88455 2.08919 2.14127 2.05272 1.90189 1.95005 1.94575 1.88099 1.89218 1.89104 1.94530 1.84085 1.91318 1.93969 1.90882 1.91500 1.93959 1.91423 1.84221 1.91030 1.94156 1.91498 2.12325 2.11763 2.04050 2.11778 2.08708 2.07833 2.11616 2.09389 2.07313 2.09899 2.08924 2.09495 2.10063 2.08743 2.09513 2.08008 2.10096 2.10215 1.00851 3.11543 -1.10724 -1.01213 1.10243 -3.11898 1.18981 -0.97054 -3.00691 -2.91988 1.20296 -0.83341 -3.09588 1.07325 -1.00759 0.99700 -1.11706 3.08529 3.07425 0.98065 -1.09715 -1.00413 -3.09773 1.10766 3.08047 -0.12485 -0.00490 3.07296 -1.08612 3.03589 1.02730 1.10449 -1.05669 -3.06527 3.06440 0.90323 -1.10536 -0.94124 2.20083 -3.09797 0.04410 1.13334 -2.00778 0.94076 3.01731 -1.14701 3.10983 -1.09681 1.02206 -1.04358 1.03297 -3.13135 -0.73538 2.46972 -2.85494 0.35016 1.28757 -1.79051 2.95753 -1.15974 0.89083 -1.21304 0.95288 3.00345 0.82094 2.98685 -1.24576 -1.01091 -3.05888 1.10738 1.12368 -0.92430 -3.04122 -3.10617 1.12904 -0.98789 1.02218 -1.09470 3.06940 3.10915 0.99228 -1.12681 -1.11805 3.04826 0.92917 3.13689 -0.00220 -0.00516 3.13894 -3.13690 -0.00039 0.00516 -3.14151 0.00211 -3.13919 3.14121 -0.00009 -0.00213 3.13828 -3.13870 0.00171 0.00109 -3.13943 -3.14079 0.00187 -0.00108 3.13944 -3.14149 -0.00097 0.00001 0.00003 -0.00011 0.00000 -0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00005 -0.00007 0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00005 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00007 0.00009 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 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0.00007 -0.00002 0.00001 0.00004 -0.00005 -0.00003 0.00005 -0.00001 0.00010 -0.00006 -0.00012 -0.00001 -0.00115 -0.00095 0.00067 0.00087 0.00002 0.00005 0.00004 0.00015 0.00018 0.00017 -0.00013 -0.00010 -0.00011 0.00093 0.00096 0.00107 0.00109 0.00098 0.00101 -0.00101 -0.00102 -0.00087 -0.00093 -0.00094 -0.00079 -0.00075 -0.00076 -0.00061 -0.00059 -0.00079 -0.00074 -0.00095 -0.00098 -0.00118 -0.00182 -0.00201 -0.00203 -0.00198 -0.00217 -0.00219 -0.00188 -0.00207 -0.00209 0.00001 0.00004 -0.00003 0.00005 0.00008 0.00001 -0.00001 0.00003 -0.00005 0.00007 0.00010 -0.00003 0.00005 0.00008 -0.00005 0.00006 0.00009 -0.00004 0.00030 0.00044 0.00027 0.00042 -0.00031 -0.00026 -0.00028 -0.00023 -0.00006 0.00002 -0.00020 -0.00012 0.00006 0.00009 0.00001 0.00004 -0.00016 -0.00009 -0.00024 -0.00017 0.00016 0.00009 0.00014 0.00006 0.00005 0.00009 -0.00008 -0.00001 -0.00004 -0.00003 0.00005 -0.00003 -0.00001 0.00003 0.00012 -0.00023 0.00005 0.00005 0.00007 0.00003 -0.00001 -0.00001 -0.00002 -0.00009 -0.00004 -0.00002 0.00002 -0.00009 -0.00007 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00007 -0.00001 0.00006 -0.00006 0.00001 -0.00008 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00014 0.00010 0.00002 0.00001 -0.00005 -0.00004 0.00012 -0.00029 -0.00007 0.00017 0.00021 -0.00017 0.00014 -0.00022 0.00003 0.00002 -0.00008 0.00011 -0.00004 -0.00006 0.00014 -0.00009 0.00007 -0.00001 0.00003 -0.00001 0.00004 0.00005 -0.00008 -0.00004 -0.00004 -0.00003 0.00000 0.00009 0.00005 -0.00006 0.00000 -0.00008 0.00008 0.00006 0.00015 -0.00001 -0.00012 -0.00013 0.00003 -0.00006 -0.00005 -0.00004 0.00011 0.00009 -0.00005 -0.00005 -0.00003 -0.00008 0.00008 0.00007 0.00002 -0.00004 -0.00026 0.00030 -0.00007 0.00009 -0.00002 -0.00004 0.00013 -0.00009 0.00004 0.00003 -0.00007 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00005 0.00012 0.00001 -0.00012 -0.00008 -0.00012 -0.00088 -0.00068 -0.00072 -0.00088 -0.00069 -0.00073 0.00006 -0.00001 0.00001 0.00003 -0.00005 -0.00003 0.00005 -0.00001 0.00009 -0.00005 -0.00011 -0.00001 -0.00105 -0.00095 0.00066 0.00076 -0.00001 0.00003 0.00001 0.00008 0.00012 0.00010 -0.00029 -0.00025 -0.00027 0.00066 0.00067 0.00082 0.00083 0.00079 0.00080 -0.00120 -0.00121 -0.00107 -0.00114 -0.00115 -0.00101 -0.00090 -0.00092 -0.00077 -0.00071 -0.00082 -0.00094 -0.00104 -0.00115 -0.00125 -0.00173 -0.00191 -0.00193 -0.00190 -0.00208 -0.00210 -0.00180 -0.00198 -0.00200 0.00000 0.00003 -0.00003 0.00004 0.00007 0.00000 -0.00002 0.00001 -0.00006 0.00009 0.00011 -0.00001 0.00007 0.00010 -0.00002 0.00008 0.00010 -0.00002 0.00027 0.00040 0.00026 0.00039 -0.00027 -0.00022 -0.00026 -0.00021 -0.00006 0.00001 -0.00019 -0.00012 0.00006 0.00007 0.00001 0.00002 -0.00015 -0.00007 -0.00022 -0.00014 0.00015 0.00007 0.00014 0.00006 2.78333 2.78247 2.39504 2.80814 2.80983 2.80946 2.60955 1.92589 1.92741 2.96127 2.91307 2.94664 2.96630 2.91351 2.08642 2.08984 2.11681 2.09201 2.90486 2.11769 2.08722 2.90464 2.09160 2.11718 2.69284 2.68259 2.08425 2.08856 2.08566 2.08358 2.10051 2.10066 2.08394 2.66552 2.07139 2.67421 2.06746 2.67470 2.07094 2.66792 2.07110 2.07033 1.90876 1.97397 1.94871 1.91756 2.12247 2.06422 2.09504 1.93578 1.91289 1.85837 1.97306 1.95650 1.82065 1.99524 1.85946 1.91945 1.94876 1.87715 1.85950 1.95381 1.93619 1.87036 1.92621 1.90377 1.87047 1.92142 1.94023 1.91144 1.90578 1.89982 1.88437 1.92175 1.89921 1.94769 1.91026 1.89985 1.88448 2.08919 2.14119 2.05280 1.90194 1.95020 1.94574 1.88088 1.89205 1.89108 1.94524 1.84080 1.91314 1.93979 1.90891 1.91495 1.93953 1.91420 1.84212 1.91037 1.94163 1.91499 2.12321 2.11738 2.04080 2.11771 2.08716 2.07831 2.11612 2.09402 2.07304 2.09903 2.08927 2.09488 2.10064 2.08745 2.09510 2.08006 2.10095 2.10217 1.00856 3.11554 -1.10723 -1.01225 1.10236 -3.11910 1.18893 -0.97122 -3.00763 -2.92077 1.20226 -0.83414 -3.09582 1.07324 -1.00758 0.99703 -1.11711 3.08527 3.07430 0.98064 -1.09706 -1.00418 -3.09784 1.10765 3.07942 -0.12580 -0.00424 3.07372 -1.08614 3.03592 1.02731 1.10457 -1.05656 -3.06517 3.06411 0.90298 -1.10563 -0.94058 2.20150 -3.09715 0.04493 1.13412 -2.00698 0.93956 3.01610 -1.14808 3.10869 -1.09796 1.02105 -1.04448 1.03205 -3.13212 -0.73609 2.46890 -2.85588 0.34911 1.28642 -1.79177 2.95580 -1.16165 0.88890 -1.21494 0.95080 3.00135 0.81913 2.98487 -1.24776 -1.01090 -3.05885 1.10734 1.12372 -0.92423 -3.04122 -3.10619 1.12904 -0.98794 1.02226 -1.09458 3.06939 3.10922 0.99238 -1.12683 -1.11797 3.04837 0.92916 3.13716 -0.00180 -0.00489 3.13933 -3.13717 -0.00061 0.00490 3.14146 0.00204 -3.13919 3.14102 -0.00021 -0.00208 3.13835 -3.13870 0.00173 0.00094 -3.13950 -3.14101 0.00173 -0.00093 3.13951 -3.14135 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000017 0.008429 0.001733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.225258e-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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 12 13 14 7 8 9 14 37 38 6 10 11 14 7 20 21 22 23 12 24 25 13 26 27 15 16 28 29 30 31 32 33 34 17 35 18 36 19 39 19 40 41 1.4729 1.4724 1.2674 1.486 1.4869 1.4867 1.3809 1.0192 1.0199 1.567 1.5415 1.5594 1.5697 1.5417 1.104 1.1059 1.1202 1.107 1.5372 1.1207 1.1045 1.5371 1.1068 1.1204 1.425 1.4196 1.1029 1.1052 1.1037 1.1026 1.1116 1.1117 1.1028 1.4105 1.0962 1.4151 1.0941 1.4154 1.0959 1.4118 1.096 1.0956 -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 = -0.0001|-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 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 A75 A76 12 7 7 8 14 14 37 6 6 6 10 10 11 5 5 5 7 7 20 3 3 3 6 6 22 3 3 3 12 12 24 3 3 3 13 13 26 5 5 15 5 5 5 28 28 29 1 1 1 8 8 31 1 1 1 9 9 33 2 2 4 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 1 3 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 8 9 9 37 38 38 10 11 14 11 14 14 7 20 21 20 21 21 6 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 15 16 16 28 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 4 5 5 17 35 35 18 36 36 19 39 39 19 40 40 18 41 41 109.3647 113.1084 111.647 109.8669 121.6085 118.2738 120.0392 110.9049 109.6173 106.4808 113.0386 112.0874 104.3252 114.3109 106.5521 109.9748 111.6541 107.557 106.5354 111.9476 110.9387 107.1558 110.3692 109.0738 107.1706 110.0875 111.1676 109.5149 109.1903 108.856 107.9684 110.1104 108.8186 111.5944 109.4447 108.8506 107.9766 119.7018 122.6859 117.6123 108.9702 111.7295 111.4833 107.773 108.4141 108.3489 111.4574 105.473 109.6174 111.1358 109.3676 109.7216 111.1301 109.6773 105.5508 109.4519 111.2431 109.72 121.6531 121.3315 116.912 121.3399 119.5806 119.0793 121.2468 119.9712 118.7814 120.2634 119.7047 120.0319 120.3572 119.6008 120.042 119.1798 120.3759 120.4443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 13 12 12 12 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 37 37 38 38 10 10 10 11 11 11 14 14 14 6 6 11 11 14 14 6 6 6 10 10 10 14 14 14 6 6 10 10 11 11 5 5 5 20 20 20 21 21 21 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 5 5 16 16 5 5 15 15 10 10 35 35 10 10 36 36 15 15 39 39 16 16 40 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 12 12 12 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 31 32 9 33 34 6 22 23 6 22 23 12 24 25 12 24 25 13 26 27 13 26 27 2 5 2 5 7 20 21 7 20 21 7 20 21 15 16 15 16 15 16 28 29 30 28 29 30 28 29 30 2 4 2 4 2 4 3 22 23 3 22 23 3 22 23 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 17 35 17 35 18 36 18 36 19 39 19 39 19 40 19 40 18 41 18 41 17 41 17 57.7833 178.5009 -63.44 -57.9908 63.1649 -178.7046 68.1708 -55.6079 -172.2832 -167.297 68.9243 -47.751 -177.3809 61.4926 -57.7306 57.1238 -64.0027 176.7741 176.1417 56.1871 -62.862 -57.5321 -177.4867 63.4642 176.4978 -7.1536 -0.2808 176.0678 -62.2303 173.9437 58.8601 63.2823 -60.5437 -175.6273 175.5772 51.7512 -63.3324 -53.9289 126.0984 -177.5006 2.5268 64.9353 -115.0373 53.9016 172.879 -65.7188 178.1799 -62.8427 58.5595 -59.7928 59.1847 -179.4132 -42.1343 141.5045 -163.5762 20.0626 73.7722 -102.5889 169.4539 -66.4483 51.0409 -69.502 54.5958 172.085 47.0361 171.1339 -71.3769 -57.9207 -175.2611 63.4481 64.3819 -52.9585 -174.2493 -177.9705 64.6891 -56.6017 58.5664 -62.7214 175.8637 178.1412 56.8533 -64.5615 -64.0595 174.6527 53.2378 179.7306 -0.1261 -0.2954 179.8479 -179.7312 -0.0224 0.2956 180.0045 0.1208 -179.8626 179.9782 -0.0052 -0.1222 179.8101 -179.8344 0.0979 0.0626 -179.8761 -179.954 0.1073 -0.0622 179.8765 -179.9941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:11,19,17,18,15,16,6,7,8,9,12,13,10,14,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,14.3,18.1/rA:41OO1NNCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s3;s3;s5;s5;s1s8;s1s9;s2s4s5;s10;s10;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s15;s16;s4;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.373490 0.000000 2.846312 5.009984 0.000000 8.854577 2.285892 6.238603 0.000000 6.581080 2.453234 3.885601 2.470516 0.000000 5.116279 2.754688 2.453659 3.791022 1.566152 0.000000 4.196911 4.287268 1.461431 5.074693 2.622036 1.534217 0.000000 2.425908 5.041055 1.469442 6.499253 4.338325 2.888446 2.412534 0.000000 2.426342 6.429546 1.469583 7.471954 5.032550 3.769111 2.412609 2.408050 0.000000 7.236876 3.486347 4.406962 2.967194 1.538613 2.541013 3.071667 5.259359 5.300334 0.000000 6.847847 3.415898 4.441486 2.952247 1.548405 2.528248 3.153881 4.622568 5.421685 2.596838 0.000000 1.428077 6.219648 2.451326 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8.687176 4.419971 3.920740 5.201774 9.154808 8.433660 9.198082 10.315382 3.945775 4.968047 1.766256 0.000000 8.469477 6.261854 6.004006 4.877590 4.738698 5.068411 5.398736 7.281727 6.510427 3.459202 6.034662 8.079932 7.395755 5.205672 2.173117 3.912968 1.095895 3.434049 2.181045 6.070266 4.512501 6.277751 4.654162 8.004771 7.218616 5.786696 7.277341 6.897292 6.273496 6.206868 9.082690 7.660487 6.909138 8.022796 2.486313 5.006901 4.187686 5.569880 0.000000 9.576862 6.966273 6.927316 5.461486 4.773750 5.799842 5.701395 8.175456 7.145649 3.456240 4.943335 9.405603 8.535348 5.737623 3.910559 2.176223 3.434768 1.095978 2.177987 6.739077 6.104088 5.855405 4.834419 8.346213 8.296581 6.417878 7.291345 6.044370 4.701934 4.663939 10.328067 9.501422 8.610977 8.942718 5.006652 2.483273 4.603378 6.332334 4.344959 0.000000 9.655599 7.486445 7.128758 5.815799 5.501650 6.217422 6.233206 8.511007 7.342345 3.960586 6.301974 9.485695 8.462551 6.255845 3.444465 3.447276 2.184471 2.181962 1.095579 7.273671 6.066734 6.794990 5.269939 8.981587 8.610207 6.461792 7.826310 7.357270 6.275671 6.212695 10.507850 9.302199 8.220802 8.887743 4.340811 4.337883 4.887553 6.597952 2.517879 2.515623 0.000000 0.5456603 0.2047445 0.1681281 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= 228 228 229 229 229 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11206 LenP2D= 35933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.81D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 228 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -843.232391600588 -843.257290424687 -0.024898824099 -843.481112774933 -0.223822350246 -842.527917302036 0.953195472897 -843.503804336240 -0.975887034205 -843.601981940648 -0.098177604408 -843.603320767667 -0.001338827019 -843.603478860828 -0.000158093161 -843.603508366714 -0.000029505886 -843.603249075579 0.000259291135 -843.603248112391 0.000000963189 -843.603249984429 -0.000001872038 -843.603250093883 -0.000000109454 -843.603250208246 -0.000000114363 -843.603250211857 -0.000000003612 -843.603250212106 -0.000000000249 -843.603250212156 -0.000000000050 -843.603250212 17 8.405827876648e+02 -4.917472763337e+03 1.757668718540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60496310e+00 5.78719229e-01 -9.24709881e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030977790 0.000027883 -0.014166870 0.021623321 -0.028367511 0.033517267 -0.002834911 -0.001300688 0.008080745 -0.008770655 -0.001226075 -0.004632187 0.011708452 0.001332211 -0.000160743 -0.010876238 -0.003996877 -0.002344425 -0.012163475 -0.005393955 0.011025487 0.011283268 -0.002997213 0.014663648 0.002339626 0.001837381 0.011097827 0.029003879 -0.053183263 -0.021893138 -0.001613073 -0.000844464 -0.001995682 -0.003915446 -0.011191655 -0.002768907 -0.004480365 0.014279372 -0.002170170 -0.016621822 0.023181523 -0.023463344 -0.007023320 0.014715071 0.026720248 -0.016826400 0.022978131 -0.016608606 -0.000396178 0.003033090 0.013610165 -0.006957801 0.009804652 -0.007825801 -0.007732343 0.012502731 0.000774087 0.003133231 -0.004176818 -0.000474383 -0.000937874 0.001008616 0.003191262 -0.000189720 -0.000973516 -0.016208083 -0.002597053 0.006106999 0.001775404 0.002126530 -0.003204600 -0.013859210 -0.008554273 -0.002742457 0.001794434 -0.005667100 0.004371649 0.002092357 0.003186373 0.001865225 -0.014019706 0.003365179 -0.004081640 0.001784141 -0.005530368 0.000059897 -0.002450794 0.002922483 0.005165444 -0.001976411 0.004918424 -0.003159806 -0.003473689 -0.005472759 -0.000095341 0.009992298 -0.005112024 0.001247997 0.010012440 0.005196590 0.002662477 -0.003632630 0.003972724 -0.005943770 0.002713230 0.003947586 -0.006134115 -0.004494057 0.000490771 0.004976076 -0.001592815 0.001478925 -0.004349425 0.004689214 -0.000932095 0.002453100 0.006253322 -0.002975242 0.004074282 -0.004874414 -0.003494619 0.005679380 0.001298491 0.053183263 0.011073253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.624550882544 -843.624602181813 -0.000051299269 -843.624774968668 -0.000172786855 -843.624774313724 0.000000654944 -843.624775766889 -0.000001453165 -843.624775770648 -0.000000003759 -843.624775842824 -0.000000072177 -843.624775850865 -0.000000008041 -843.624775851016 -0.000000000151 -843.624775851083 -0.000000000067 -843.624775851074 0.000000000010 -843.624775851 11 8.393593545400e+02 -4.873292553880e+03 1.736294636136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.751548 -18.731927 -14.022099 -13.988248 -10.003073 -9.934958 -9.932986 -9.932226 -9.926293 -9.917204 -9.917105 -9.916488 -9.916050 -9.915215 -9.914917 -9.914244 -9.913838 -9.892736 -9.891218 -0.945161 -0.924933 -0.834046 -0.828640 -0.790154 -0.743520 -0.691956 -0.685520 -0.679814 -0.661105 -0.615742 -0.591471 -0.579549 -0.554266 -0.549153 -0.542515 -0.506169 -0.495685 -0.488940 -0.470747 -0.446411 -0.427132 -0.421992 -0.414229 -0.412847 -0.406621 -0.400973 -0.400266 -0.383799 -0.381132 -0.375567 -0.358992 -0.351386 -0.347530 -0.340830 -0.336474 -0.333151 -0.326860 -0.320632 -0.313478 -0.308776 -0.306869 -0.297187 -0.286506 -0.281990 -0.249631 -0.239313 -0.237607 -0.227868 -0.198494 -0.196018 -0.164214 -0.052376 -0.048352 -0.024150 0.054470 0.060062 0.077644 0.082011 0.086604 0.095800 0.104274 0.106017 0.106390 0.112425 0.117434 0.124535 0.128298 0.129448 0.132295 0.134842 0.142309 0.146477 0.154007 0.156655 0.162932 0.163786 0.173077 0.176162 0.184398 0.190023 0.196803 0.199822 0.203175 0.206173 0.207713 0.213113 0.222176 0.226734 0.229082 0.242363 0.247428 0.254353 0.259482 0.268936 0.277704 0.289306 0.293913 0.302930 0.309415 0.313753 0.323668 0.324229 0.326727 0.334677 0.335866 0.342313 0.353509 0.360436 0.369491 0.374514 0.375818 0.382315 0.384532 0.387340 0.398936 0.400107 0.412735 0.416510 0.423110 0.431333 0.437777 0.445192 0.454703 0.464839 0.469977 0.471430 0.489040 0.501525 0.508211 0.514001 0.525301 0.534772 0.553113 0.570579 0.575498 0.592686 0.607936 0.612463 0.620149 0.634373 0.655704 0.663592 0.682529 0.710439 0.732685 0.740679 0.782822 0.789574 0.806949 0.845851 0.853847 0.873370 0.888283 0.895990 0.905866 0.910480 0.914980 0.935771 0.942520 0.949963 0.955205 0.971134 0.993657 0.998196 1.014235 1.020222 1.028565 1.037221 1.045922 1.073487 1.081615 1.091949 1.108912 1.122609 1.131082 1.136455 1.147996 1.153366 1.174539 1.192047 1.195643 1.210220 1.246675 1.257452 1.314349 1.328473 1.354507 1.381251 1.428781 1.448281 1.493682 1.507488 1.589578 1.714505 1.740227 22.324749 22.463373 22.498685 22.548237 22.557280 22.560457 22.585459 22.614449 22.634893 22.644637 22.658529 22.674154 22.696146 22.729189 22.771524 31.462936 31.553647 41.529926 41.576245 29.118350 29.117400 22.045437 22.049289 15.957387 15.958161 15.958433 15.958475 15.954974 15.955536 15.955385 15.956222 15.957382 15.957845 15.954415 15.954312 15.957267 15.955668 15.956330 2.475204 2.392352 1.813876 2.113224 1.497079 1.452571 1.497639 1.584562 1.588304 1.545680 1.499443 1.553877 1.543540 1.470507 1.615049 1.532336 1.472434 1.312347 1.194166 1.189511 1.177429 1.358828 1.232295 1.345697 1.168731 1.196713 1.291865 1.189753 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-0.000001142 0.000025378 0.000012746 0.000001622 -0.000002109 -0.000007294 0.000001209 -0.000005406 -0.000007784 0.000001178 0.000027969 0.000010821 -0.000003927 -0.000015222 0.000001215 -0.000008360 -0.000013931 0.000008164 0.000000919 -0.000008898 0.000005706 -0.000008699 0.000015020 0.000014074 -0.000008382 -0.000005365 0.000012320 -0.000007621 -0.000012830 0.000007315 -0.000007721 0.000010324 -0.000005492 0.000028570 -0.000012293 -0.000008693 0.000032889 0.000021350 -0.000000026 -0.000010171 0.000026476 -0.000006178 0.000010222 0.000012396 -0.000004180 0.000012316 -0.000000801 0.000003058 0.000012487 0.000002367 0.000002991 0.000000518 0.000002285 240.17269999999985 AuxInfo=1/0/N:11,19,17,18,15,16,6,7,8,9,12,13,10,14,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,14.3,18.1/rA:41OO1NNCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s3;s3;s5;s5;s1s8;s1s9;s2s4s5;s10;s10;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s15;s16;s4;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000018113 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:11,19,17,18,15,16,6,7,8,9,12,13,10,14,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,14.3,18.1/rA:41OO1NNCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s3;s3;s5;s5;s1s8;s1s9;s2s4s5;s10;s10;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s15;s16;s4;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8362.inp" -scrdir="/scratch/" chk=000018113-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 000018113 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000255 0.000066 0.055248 0.015776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.118836e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1454.0137600803 234 544 234 71 71 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 41 41 41 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 0 240.17269999999985 AuxInfo=1/0/N:11,19,17,18,15,16,6,7,8,9,12,13,10,14,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,14.3,18.1/rA:41OO1NNCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s3;s3;s5;s5;s1s8;s1s9;s2s4s5;s10;s10;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s15;s16;s4;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.681604 0.000000 2.913200 5.210353 0.000000 8.942546 2.313048 6.147176 0.000000 6.773067 2.477760 3.915260 2.516526 0.000000 5.295853 2.857213 2.509531 3.692698 1.567020 0.000000 4.314555 4.338613 1.486006 5.026131 2.611843 1.541737 0.000000 2.487711 5.253985 1.486922 6.688887 4.569767 3.075909 2.480633 0.000000 2.482368 6.618255 1.486716 7.366350 5.038795 3.824326 2.459366 2.433879 0.000000 7.295484 3.750408 4.390731 2.819417 1.541467 2.560364 3.120021 5.417196 5.232165 0.000000 7.205944 3.062137 4.524755 3.356973 1.559414 2.555025 3.114988 4.972325 5.488102 2.586377 0.000000 1.472852 6.506756 2.478705 7.966515 5.977392 4.430604 3.826837 1.537198 2.863354 6.709715 6.494596 0.000000 1.472370 7.635178 2.478786 8.532842 6.336805 4.971081 3.813144 2.867896 1.537078 6.560342 6.892419 2.403182 0.000000 7.747012 1.267441 5.017760 1.380892 1.569676 2.512974 3.932371 5.411363 6.312172 2.580629 2.471222 6.731318 7.463154 0.000000 7.363124 4.286325 4.575226 3.188551 2.565858 3.069011 3.651991 5.712211 5.386961 1.425028 3.912528 6.784648 6.512304 3.189867 0.000000 8.086189 4.853938 5.253933 3.678542 2.598988 3.721869 3.899265 6.351354 5.819621 1.419574 2.928807 7.680241 7.250320 3.662528 2.433330 0.000000 8.181843 5.640232 5.536298 4.227613 3.874360 4.397683 4.711473 6.816125 6.079139 2.472058 5.056749 7.779482 7.146169 4.497984 1.410499 2.817110 0.000000 8.841419 6.086708 6.112286 4.611146 3.899073 4.879304 4.908258 7.363685 6.467867 2.470199 4.342095 8.575646 7.827299 4.848022 2.814620 1.415126 2.438249 0.000000 8.891121 6.425652 6.242709 4.849399 4.406115 5.161672 5.260286 7.575961 6.591871 2.865010 5.238417 8.626962 7.784412 5.196870 2.450542 2.452588 1.415399 1.411804 0.000000 5.306735 2.444520 2.869649 3.960847 2.158754 1.104048 2.202742 2.868043 4.281244 3.483821 2.744677 4.242408 5.288044 2.612954 4.054975 4.605850 5.426821 5.853782 6.204385 0.000000 5.296916 3.099911 2.634203 3.752264 2.205103 1.105878 2.151405 3.292618 3.970119 2.798217 3.517836 4.377113 4.897328 2.766614 2.756934 4.128940 4.050041 5.088348 5.065165 1.771120 0.000000 4.556263 4.618664 2.157022 5.433897 2.929738 2.198632 1.120174 2.729270 2.809332 3.605085 2.829990 4.168563 4.222726 4.288245 4.442530 4.104674 5.481513 5.213462 5.819657 2.525514 3.087666 0.000000 4.829365 4.910813 2.098633 5.103630 2.783993 2.172096 1.107046 3.405557 2.576260 2.699765 3.391458 4.576105 4.004375 4.240567 3.121506 3.270422 3.940888 4.061563 4.356459 3.100750 2.550764 1.792353 0.000000 2.778403 5.593336 2.161089 7.101549 4.854069 3.538031 2.778757 1.120682 2.740627 5.790250 4.900598 2.179780 3.310405 5.778206 6.314744 6.555365 7.426558 7.635439 8.031677 3.221439 4.037910 2.553386 3.728228 0.000000 3.428500 4.401080 2.127949 6.052792 4.192406 2.708720 2.716939 1.104526 3.394195 5.239560 4.680060 2.163430 3.854140 4.746551 5.530310 6.318245 6.759595 7.422228 7.622069 2.195271 2.867683 3.040519 3.742401 1.799897 0.000000 3.431656 6.879979 2.120607 7.277130 5.023975 4.024771 2.667597 3.390952 1.106819 4.884225 5.575462 3.854983 2.172636 6.378864 4.915356 5.336049 5.387264 5.775194 5.803925 4.718562 4.084018 3.149527 2.301248 3.753033 4.226642 0.000000 2.764167 6.965858 2.166043 7.788304 5.333202 4.249001 2.769351 2.742298 1.120411 5.619218 5.463223 3.299301 2.175040 6.684453 6.015222 6.023711 6.726307 6.735592 7.065890 4.596408 4.644974 2.655370 2.954006 2.572054 3.760531 1.801618 0.000000 7.070502 2.770849 4.610750 3.766180 2.183213 2.725052 3.383332 4.716997 5.682035 3.523375 1.102923 6.235515 6.985511 2.669054 4.731701 4.022259 5.978791 5.436890 6.281079 2.454205 3.731027 2.971143 3.959362 4.539241 4.292537 5.973174 5.597219 0.000000 8.304110 3.401269 5.596072 3.184013 2.220234 3.530422 4.158857 6.075247 6.518127 2.889846 1.105218 7.595620 7.949522 2.706041 4.250926 2.896752 5.256152 4.237062 5.259048 3.725498 4.382866 3.876808 4.286679 5.988677 5.747418 6.518622 6.474227 1.783850 0.000000 6.836544 4.078164 4.260841 4.318989 2.215973 2.861027 2.831577 4.820531 4.965102 2.852364 1.103687 6.333177 6.443373 3.467476 4.198285 2.866200 5.194032 4.191905 5.199708 3.194862 3.881476 2.284795 2.973381 4.610227 4.773712 5.006825 4.782147 1.789860 1.790986 0.000000 2.061907 6.890871 3.442453 8.574475 6.658127 5.135160 4.658562 2.191106 3.844986 7.546209 7.048743 1.102580 3.331031 7.286942 7.698454 8.530502 8.762741 9.506139 9.618081 4.735538 5.152469 4.844630 5.510882 2.484138 2.546192 4.886963 4.083290 6.632442 8.140480 6.931258 0.000000 2.122311 6.472517 2.753209 7.831229 6.065016 4.502127 4.121027 2.175288 3.278911 6.698403 6.823767 1.111571 2.678421 6.685323 6.550077 7.782867 7.497571 8.599737 8.478619 4.395356 4.173239 4.708737 4.771115 3.098482 2.470987 4.075959 3.990911 6.632651 7.900178 6.777043 1.810642 0.000000 2.122720 7.630619 2.748692 8.417145 6.424126 5.044091 4.103190 3.276721 2.176338 6.539424 7.209028 2.676898 1.111660 7.436274 6.254388 7.341817 6.814047 7.827067 7.589610 5.432675 4.725267 4.753869 4.204720 3.995115 4.066505 2.484074 3.096104 7.356556 8.245545 6.878464 3.664980 2.469303 0.000000 2.062670 8.648956 3.443801 9.461542 7.205570 5.922545 4.640893 3.852648 2.192503 7.318834 7.669836 3.332047 1.102782 8.419504 7.284933 7.861569 7.785066 8.329257 8.297589 6.284266 5.899713 4.926623 4.689161 4.100322 4.889011 2.556886 2.481937 7.809461 8.701340 7.105165 4.112569 3.665498 1.810864 0.000000 7.019241 3.938090 4.347601 3.193819 2.757028 2.861949 3.677330 5.350289 5.327623 2.185061 4.283033 6.301820 6.277786 3.060229 1.096162 3.431502 2.166561 3.910687 3.436857 3.729359 2.196345 4.608962 3.385082 6.094117 5.045246 4.990488 6.081827 4.903519 4.747226 4.697224 7.181884 5.931010 5.899721 7.145448 0.000000 8.323430 4.986838 5.555333 4.033298 2.820338 4.020625 4.110643 6.516926 6.088370 2.182669 2.525363 7.932765 7.588245 3.901010 3.433009 1.094099 3.911012 2.165766 3.433842 4.744258 4.663839 4.016094 3.629903 6.538120 6.497502 5.710639 6.098951 3.609328 2.301799 2.301340 8.706066 8.173850 7.825599 8.165341 4.348400 0.000000 9.179280 3.231716 6.309406 1.019150 2.682339 3.983115 5.126520 7.050630 7.393992 2.402340 3.551688 8.327607 8.613012 2.102554 2.685330 3.041203 3.486489 3.769205 3.965794 4.485169 4.013977 5.566673 4.982211 7.472830 6.542351 7.154585 7.826697 4.211091 3.282330 4.352559 9.030188 8.183790 8.476895 9.477700 2.969335 3.534592 0.000000 9.682126 2.535593 6.965514 1.019944 3.450020 4.503904 5.918568 7.387262 8.246761 3.832943 4.178435 8.617036 9.351676 2.069168 4.074970 4.654876 5.036504 5.519143 5.692228 4.608989 4.489333 6.320177 6.068214 7.816144 6.649623 8.205135 8.687176 4.419971 3.920740 5.201776 9.154809 8.433661 9.198082 10.315383 3.945775 4.968048 1.766256 0.000000 8.469478 6.261854 6.004006 4.877590 4.738698 5.068411 5.398736 7.281728 6.510427 3.459203 6.034663 8.079933 7.395756 5.205673 2.173117 3.912968 1.095895 3.434050 2.181046 6.070266 4.512501 6.277752 4.654163 8.004771 7.218617 5.786696 7.277342 6.897293 6.273496 6.206868 9.082691 7.660487 6.909138 8.022797 2.486314 5.006902 4.187687 5.569881 0.000000 9.576863 6.966273 6.927317 5.461486 4.773750 5.799842 5.701395 8.175456 7.145649 3.456241 4.943335 9.405603 8.535348 5.737623 3.910559 2.176223 3.434769 1.095978 2.177987 6.739077 6.104088 5.855406 4.834419 8.346213 8.296582 6.417879 7.291345 6.044370 4.701934 4.663939 10.328068 9.501422 8.610977 8.942718 5.006652 2.483273 4.603377 6.332335 4.344959 0.000000 9.655600 7.486444 7.128759 5.815799 5.501650 6.217422 6.233207 8.511008 7.342345 3.960586 6.301974 9.485695 8.462552 6.255845 3.444464 3.447276 2.184471 2.181962 1.095579 7.273671 6.066734 6.794991 5.269939 8.981587 8.610207 6.461792 7.826310 7.357271 6.275671 6.212696 10.507851 9.302199 8.220803 8.887743 4.340811 4.337883 4.887553 6.597952 2.517879 2.515623 0.000000 C15H22N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:11,19,17,18,15,16,6,7,8,9,12,13,10,14,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,14.3,18.1/rA:41OO1NNCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s3;s3;s5;s5;s1s8;s1s9;s2s4s5;s10;s10;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s15;s16;s4;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5456603 0.2047445 0.1681281 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= 12561 NPrTT= 63300 LenC2= 11206 LenP2D= 35933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.81D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 228 228 228 228 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -843.277659671685 -843.256464212083 0.021195459602 -843.480764506552 -0.224300294469 -843.441236323494 0.039528183057 -843.597378120259 -0.156141796765 -843.623372286124 -0.025994165865 -843.624219390981 -0.000847104857 -843.624432614990 -0.000213224008 -843.624456757578 -0.000024142588 -843.624461117367 -0.000004359789 -843.624771658764 -0.000310541398 -843.624772068119 -0.000000409355 -843.624771916880 0.000000151239 -843.624772206567 -0.000000289687 -843.624772225366 -0.000000018799 -843.624772227067 -0.000000001701 -843.624772227230 -0.000000000163 -843.624772227272 -0.000000000043 -843.624772227 18 8.393593040733e+02 -4.873292371111e+03 1.736294534730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502061. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 2.44D+02 5.20D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 5.14D+01 1.99D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.45D-01 3.50D-02. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 3.31D-05 5.15D-04. 67 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 5.60D-09 8.51D-06. 3 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 5.15D-13 6.18D-08. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 4.01D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 564 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.908 21.901 191.109 -4.024 1.305 152.585 269.712 64.832 343.796 -12.535 2.299 296.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3602.800S 2017-04-27T15:32:05.000+02:00 -18.75155 -18.73193 -14.02209 -13.98824 -10.00307 -9.93496 -9.93298 -9.93223 -9.92630 -9.91721 -9.91711 -9.91649 -9.91605 -9.91521 -9.91492 -9.91425 -9.91384 -9.89274 -9.89122 -0.94516 -0.92494 -0.83404 -0.82864 -0.79016 -0.74352 -0.69195 -0.68552 -0.67981 -0.66111 -0.61574 -0.59147 -0.57955 -0.55427 -0.54915 -0.54252 -0.50617 -0.49568 -0.48894 -0.47075 -0.44641 -0.42713 -0.42199 -0.41423 -0.41285 -0.40662 -0.40097 -0.40027 -0.38380 -0.38113 -0.37557 -0.35899 -0.35139 -0.34753 -0.34083 -0.33648 -0.33316 -0.32686 -0.32063 -0.31348 -0.30878 -0.30687 -0.29719 -0.28651 -0.28199 -0.24963 -0.23931 -0.23760 -0.22786 -0.19849 -0.19602 -0.16421 -0.05237 -0.04835 -0.02415 0.05447 0.06006 0.07764 0.08201 0.08660 0.09579 0.10427 0.10601 0.10638 0.11243 0.11744 0.12454 0.12830 0.12945 0.13230 0.13484 0.14230 0.14648 0.15401 0.15666 0.16294 0.16378 0.17308 0.17616 0.18439 0.19003 0.19681 0.19982 0.20317 0.20619 0.20772 0.21311 0.22218 0.22674 0.22909 0.24237 0.24742 0.25436 0.25948 0.26894 0.27770 0.28926 0.29393 0.30292 0.30941 0.31375 0.32366 0.32423 0.32673 0.33469 0.33587 0.34231 0.35352 0.36043 0.36948 0.37451 0.37580 0.38233 0.38453 0.38734 0.39894 0.40002 0.41271 0.41651 0.42310 0.43132 0.43776 0.44518 0.45470 0.46483 0.46998 0.47143 0.48904 0.50151 0.50822 0.51401 0.52531 0.53477 0.55313 0.57055 0.57550 0.59268 0.60793 0.61247 0.62016 0.63437 0.65569 0.66360 0.68253 0.71044 0.73270 0.74068 0.78283 0.78957 0.80695 0.84583 0.85384 0.87337 0.88828 0.89599 0.90587 0.91048 0.91498 0.93576 0.94250 0.94996 0.95520 0.97113 0.99366 0.99820 1.01424 1.02022 1.02857 1.03722 1.04593 1.07348 1.08162 1.09193 1.10890 1.12261 1.13108 1.13646 1.14800 1.15336 1.17455 1.19205 1.19564 1.21022 1.24668 1.25745 1.31436 1.32847 1.35450 1.38124 1.42878 1.44829 1.49370 1.50749 1.58958 1.71450 1.74023 22.32474 22.46337 22.49869 22.54823 22.55728 22.56046 22.58546 22.61445 22.63489 22.64464 22.65853 22.67415 22.69614 22.72919 22.77152 31.46294 31.55365 41.52992 41.57625 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.246929 -0.264027 -0.087750 -0.611660 0.114383 -0.474278 -0.372615 -0.332641 -0.343508 0.324315 -0.795792 -0.329204 -0.320800 0.171828 -0.374060 -0.396077 -0.250741 -0.243336 -0.243153 0.259703 0.217135 0.190308 0.230833 0.186075 0.220574 0.210889 0.186930 0.255881 0.219864 0.227322 0.213927 0.191780 0.191302 0.211595 0.244707 0.254170 0.346107 0.328203 0.229926 0.227466 0.231347 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 O O N N C C C C C C C C C C C C C C C -0.246929 -0.264027 -0.087750 0.062650 0.114383 0.002560 0.048527 0.074007 0.054312 0.324315 -0.092725 0.076503 0.082098 0.171828 -0.129353 -0.141907 -0.020814 -0.015870 -0.011806 0.00000 -1.67917328e+00 -1.10769601e+00 1.66806170e-01 1.81908051e+02 2.19005358e+01 1.91109338e+02 -4.02388136e+00 1.30493956e+00 1.52584904e+02 -1.9557 0.0005 0.0007 0.0008 3.8992 8.8228 29.9573 34.4585 35.7594 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4680 34.1759 35.3781 52.4064 65.0953 87.5074 118.9608 155.9080 187.2009 204.7430 217.9528 239.9083 259.2031 299.5478 308.7838 313.7879 330.5635 363.4201 386.4669 400.4901 405.4506 420.8215 453.9071 470.9026 497.8904 548.3916 573.3715 601.0197 603.3666 609.5881 617.6641 695.8172 707.3336 736.8068 762.8522 767.0402 784.6512 809.0256 837.7996 842.0044 857.2555 898.9211 913.1739 932.4657 980.2832 989.8768 992.1319 997.0548 1001.0428 1027.3850 1029.7626 1050.1943 1055.0303 1062.7778 1073.7264 1080.8766 1093.7444 1104.2073 1121.2533 1134.8683 1144.5709 1152.0256 1174.5197 1191.0662 1198.5010 1203.8327 1245.8262 1262.2211 1272.5371 1290.3338 1304.2023 1308.5304 1316.3382 1323.8792 1331.6808 1343.9573 1365.5397 1370.8165 1373.3672 1384.9252 1392.3763 1433.1165 1443.0823 1447.1899 1450.0970 1458.6758 1468.4937 1480.7399 1484.0672 1484.3850 1490.2518 1572.0190 1585.6244 1609.8093 1629.9967 2847.5463 2851.0202 2865.5252 2952.5786 2956.5010 2987.6409 3007.3554 3012.0858 3023.0199 3048.1940 3071.7766 3077.7354 3080.7871 3081.6861 3097.1996 3123.3736 3130.6002 3143.6708 3155.2342 3167.1936 3508.2508 3662.9285 3.0893 4.4745 4.5727 4.8165 4.5302 4.4284 3.6316 3.7316 3.8928 3.1923 2.9878 1.8022 3.0733 1.9425 1.5251 2.1649 2.9556 4.3480 2.3339 2.9279 2.8092 3.2434 4.3077 2.8170 3.3408 1.1902 2.5211 1.3666 3.1567 2.0390 6.0668 4.0753 1.6372 4.7766 2.9321 2.1934 1.4117 3.6249 2.1466 1.6076 1.2488 2.4064 1.9979 1.6700 1.3965 6.0592 1.9720 1.3110 2.2477 2.4597 2.1555 2.8465 1.9026 1.9230 2.1133 2.3021 2.6966 2.1202 2.2889 2.4565 2.8296 2.8868 1.0543 1.0706 1.1209 1.6912 1.4177 1.4280 1.4526 1.2493 1.3524 1.4744 2.1793 1.6826 1.2790 1.2684 1.4089 1.2798 6.1666 1.2213 1.4392 2.2359 1.0818 1.0830 1.0952 1.0927 1.0819 1.1190 1.0829 1.9055 1.0882 1.5473 5.2098 5.8535 3.4573 1.0699 1.0711 1.0686 1.0664 1.0665 1.0355 1.0626 1.0851 1.0891 1.0887 1.1009 1.0964 1.0994 1.0977 1.1000 1.0848 1.0876 1.0931 1.0948 1.1004 1.0442 1.1044 0.0014 0.0031 0.0034 0.0078 0.0113 0.0200 0.0303 0.0534 0.0804 0.0788 0.0836 0.0611 0.1217 0.1027 0.0857 0.1256 0.1903 0.3383 0.2054 0.2767 0.2721 0.3384 0.5229 0.3680 0.4879 0.2109 0.4883 0.2908 0.6771 0.4464 1.3637 1.1625 0.4826 1.5278 1.0053 0.7603 0.5121 1.3979 0.8877 0.6715 0.5407 1.1457 0.9816 0.8555 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