Gaussian 09 GINC-KIMIK2133 CBGUSER 000065833 EM64L-G09RevD.01 31-May-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 224.17329999999987 0 1 AuxInfo=1/0/N:17,18,12,13,16,14,15,10,11,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,18.1/rA:40O1NNCCCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s2;s2;s10;s11;s14s15;s12;s13;s5;s6;s6;s7;s7;s10;s11;s3;s3;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6918.inp" -scrdir="/scratch/" chk=000065833.chk nprocshared=8 mem=31GB #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 000065833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 9 9 12 13 7 26 27 5 6 8 9 6 7 19 20 21 22 23 10 11 14 24 15 25 17 28 29 18 30 31 16 32 16 33 34 35 36 37 38 39 40 1.2283 1.399 1.4566 1.46 1.4702 1.0195 1.0195 1.4947 1.4944 1.4827 1.4951 1.5006 1.4854 1.0854 1.0836 1.0857 1.0975 1.0925 1.3986 1.3986 1.3949 1.0868 1.395 1.0853 1.5194 1.0957 1.095 1.5193 1.0855 1.0965 1.3947 1.0859 1.395 1.086 1.086 1.0947 1.0951 1.0942 1.0949 1.0942 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 7 7 26 5 5 6 6 8 4 4 6 6 7 4 4 5 5 20 3 3 3 5 5 22 4 4 10 1 1 2 8 8 14 8 8 15 2 2 2 17 17 28 2 2 2 18 18 30 10 10 16 11 11 16 14 14 15 12 12 12 35 35 36 13 13 13 38 38 39 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 17 17 17 18 18 18 18 18 18 12 13 13 26 27 27 8 9 8 9 9 7 19 7 19 19 20 21 20 21 21 5 22 23 22 23 23 10 11 11 2 4 4 14 24 24 15 25 25 17 28 29 28 29 29 18 30 31 30 31 31 16 32 32 16 33 33 15 34 34 35 36 37 36 37 37 38 39 40 39 40 40 122.2095 122.2121 115.5784 109.384 109.0128 105.9543 120.3613 116.2346 118.6495 116.4838 114.3873 120.8695 119.2216 118.8712 115.677 112.5886 122.7775 119.3639 115.2641 117.7009 111.9796 112.4131 106.6474 109.6315 107.4651 115.1663 104.8664 120.2637 120.2544 119.4818 124.7808 117.881 117.3381 120.2599 120.7978 118.9405 120.2586 122.4192 117.3195 111.1826 108.4996 109.8777 108.5074 111.0686 107.5905 111.1828 112.1793 108.6025 109.735 109.4397 105.5136 119.9999 120.0054 119.9946 119.9917 120.0397 119.9684 120.0081 120.003 119.9889 111.2612 111.0379 110.3439 107.67 108.1948 108.2129 111.1895 111.4197 110.3004 107.5358 108.0277 108.2338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 9 9 9 13 13 13 9 9 9 12 12 12 26 26 26 27 27 27 8 8 9 9 8 8 9 9 5 5 6 6 9 9 5 5 6 6 8 8 7 7 19 19 4 4 4 6 6 6 19 19 19 4 4 11 11 4 4 10 10 8 8 24 24 8 8 25 25 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 10 10 32 32 11 11 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 1 4 1 4 17 28 29 17 28 29 18 30 31 18 30 31 5 22 23 5 22 23 7 19 7 19 20 21 20 21 10 11 10 11 10 11 1 2 1 2 1 2 20 21 20 21 3 22 23 3 22 23 3 22 23 14 24 14 24 15 25 15 25 16 32 16 32 16 33 16 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 15 34 15 34 14 34 14 34 -29.9976 149.9389 149.9964 -30.0671 -90.0038 29.2474 146.6242 90.0018 -150.747 -33.3702 -89.9934 33.3093 149.5395 90.001 -146.6963 -30.4661 -61.1443 56.3833 169.3985 -176.5763 -59.0487 53.9665 144.5613 -3.3402 -0.741 -148.6426 8.2496 -142.5668 151.1769 0.3605 -85.9077 94.2037 -156.3365 23.7749 59.9928 -119.8957 57.3098 -122.6312 125.4557 -54.4853 -90.0546 90.0044 -134.3354 1.3255 4.409 140.0699 -108.7609 134.1979 17.7745 -178.979 63.9798 -52.4436 41.0879 -75.9533 167.6233 -179.8798 0.6064 0.0096 -179.5042 179.8811 0.5005 -0.0083 -179.3889 -0.0116 -179.9079 179.5111 -0.3852 0.0092 -179.8465 179.4207 -0.435 -61.0176 58.8913 178.8754 179.7359 -60.3552 59.629 61.6705 -178.4206 -58.4365 -60.6603 59.287 179.5179 174.6488 -65.404 54.827 59.3114 179.2586 -60.5104 0.0124 179.9807 179.9087 -0.123 -0.0112 -179.9795 179.8446 -0.1237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58414 LenC2= 10807 LenP2D= 35258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.43D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00450 0.00486 0.00510 0.00575 0.00712 0.00965 0.01099 0.01211 0.01648 0.01761 0.02122 0.02142 0.02147 0.02154 0.02156 0.02158 0.02162 0.02167 0.02226 0.02365 0.02910 0.03073 0.03591 0.03602 0.04362 0.04432 0.05014 0.05166 0.05301 0.05476 0.05571 0.05614 0.05765 0.05792 0.05892 0.06115 0.09341 0.09546 0.09770 0.09898 0.10313 0.12827 0.12993 0.13114 0.13555 0.15298 0.15473 0.15859 0.15975 0.15996 0.16000 0.16006 0.16009 0.16012 0.16023 0.16077 0.16181 0.16388 0.16848 0.17942 0.20242 0.21329 0.21946 0.21998 0.22032 0.22172 0.23577 0.24707 0.25303 0.25978 0.27372 0.27841 0.30037 0.30542 0.30783 0.31557 0.32828 0.33900 0.34105 0.34161 0.34223 0.34249 0.34264 0.34316 0.34328 0.34347 0.34381 0.34986 0.35103 0.35138 0.35230 0.35280 0.35285 0.35312 0.35400 0.35443 0.35569 0.35822 0.36989 0.37307 0.38264 0.39689 0.42103 0.42260 0.44473 0.44863 0.45299 0.45743 0.46229 0.46458 0.47617 0.55493 0.87698 RFO step: Lambda=-3.03339853D-09. 1 2 0.00065353 0.00000027 0.00000016 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.42072 2.62120 2.80876 2.79845 2.78628 1.93735 1.94549 2.93396 2.91540 2.86810 2.89515 2.89357 2.88180 2.07150 2.06793 2.07163 2.09454 2.11392 2.68683 2.67886 2.66564 2.07106 2.67257 2.07186 2.91643 2.08462 2.08800 2.92146 2.07890 2.09466 2.67518 2.07113 2.66996 2.07139 2.07080 2.08939 2.08461 2.08924 2.08795 2.08418 2.08971 2.05395 2.18638 2.04214 1.98612 1.91587 1.96821 2.04315 2.05561 2.09850 2.08955 1.96767 2.14772 1.97926 2.10610 2.03480 1.97652 2.08114 2.04481 2.07388 2.03651 1.99211 1.92928 1.89729 1.99051 1.87966 1.89987 1.86308 2.07372 2.14029 2.06916 2.09933 2.11443 2.06884 2.10637 2.07690 2.09991 2.10860 2.09269 2.08188 1.95664 1.88337 1.88480 1.91300 1.93096 1.89334 1.97597 1.89641 1.88518 1.91515 1.91588 1.87217 2.10024 2.08925 2.09367 2.09790 2.09011 2.09517 2.08408 2.09957 2.09954 1.94574 1.92030 1.92532 1.89701 1.88559 1.88852 1.94843 1.93127 1.91806 1.89280 1.88112 1.89048 -0.05235 3.12572 3.04739 -0.05772 -1.50116 0.60703 2.65042 1.67878 -2.49621 -0.45282 -1.77920 0.35317 2.37870 1.32080 -2.83002 -0.80449 -2.84460 -0.78498 1.29129 1.21424 -3.00933 -0.93305 2.44604 -0.04339 0.01234 -2.47709 -0.05531 -2.57705 2.52754 0.00580 -1.53093 1.60473 -2.72715 0.40851 0.93709 -2.21044 0.80337 -2.37503 2.00182 -1.17658 -1.65946 1.44533 -2.40422 0.09222 0.11060 2.60703 -1.42984 2.78296 0.76927 -2.68866 1.52415 -0.48955 1.06049 -1.00989 -3.02358 3.13779 0.00130 0.00189 -3.13461 -3.13205 0.01499 0.00362 -3.13252 -0.00494 -3.13860 3.13148 -0.00217 -0.00610 3.13852 3.13007 -0.00849 -1.02481 1.08116 -3.11976 -3.11578 -1.00981 1.07245 1.08026 -3.09696 -1.01470 -1.01574 1.09416 -3.10200 -3.13762 -1.02772 1.05931 1.09225 -3.08104 -0.99401 0.00246 -3.13653 3.13610 -0.00289 0.00301 -3.14118 3.14156 -0.00263 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00003 0.00007 -0.00010 0.00004 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00005 -0.00005 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0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00007 0.00005 0.00009 0.00034 0.00034 0.00034 0.00032 0.00033 0.00033 -0.00005 -0.00007 -0.00007 -0.00003 -0.00006 -0.00006 0.00012 0.00012 0.00009 -0.00003 -0.00003 -0.00005 0.00001 0.00000 -0.00006 -0.00007 0.00004 0.00006 -0.00002 -0.00001 -0.00006 -0.00008 -0.00007 -0.00010 0.00001 -0.00002 -0.00001 -0.00005 -0.00002 -0.00005 -0.00008 -0.00012 -0.00001 0.00003 -0.00002 0.00002 0.00009 0.00008 0.00015 0.00008 0.00007 0.00014 0.00010 0.00008 0.00016 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00003 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 -0.00009 -0.00008 -0.00009 -0.00008 -0.00006 -0.00008 -0.00006 -0.00004 -0.00006 -0.00005 -0.00004 -0.00006 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00001 0.00007 0.00003 -0.00002 0.00006 -0.00014 0.00005 0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00005 0.00001 0.00003 -0.00001 0.00004 0.00002 0.00002 -0.00005 -0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00003 0.00005 -0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00010 0.00013 0.00013 0.00016 0.00031 0.00031 0.00031 0.00027 0.00027 0.00028 0.00007 0.00005 0.00006 0.00010 0.00008 0.00009 0.00017 0.00015 0.00015 0.00007 0.00005 0.00005 -0.00004 -0.00004 -0.00015 -0.00016 0.00000 0.00007 -0.00004 0.00003 -0.00095 -0.00105 -0.00097 -0.00107 -0.00087 -0.00097 -0.00020 -0.00024 -0.00027 -0.00030 -0.00030 -0.00034 0.00009 0.00012 0.00006 0.00010 0.00006 0.00004 0.00010 0.00003 0.00002 0.00007 0.00005 0.00004 0.00010 -0.00010 -0.00006 -0.00001 0.00003 0.00009 0.00008 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00003 0.00003 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 -0.00009 -0.00007 -0.00008 -0.00011 -0.00011 -0.00012 -0.00010 -0.00010 -0.00011 -0.00010 -0.00010 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 2.42072 2.62118 2.80876 2.79847 2.78626 1.93734 1.94548 2.93398 2.91540 2.86807 2.89518 2.89355 2.88181 2.07150 2.06792 2.07163 2.09455 2.11393 2.68684 2.67886 2.66564 2.07106 2.67256 2.07186 2.91644 2.08463 2.08799 2.92145 2.07890 2.09466 2.67517 2.07113 2.66996 2.07139 2.07080 2.08939 2.08461 2.08924 2.08795 2.08418 2.08971 2.05393 2.18640 2.04215 1.98614 1.91586 1.96828 2.04318 2.05559 2.09856 2.08941 1.96772 2.14777 1.97924 2.10611 2.03480 1.97650 2.08117 2.04476 2.07389 2.03654 1.99209 1.92932 1.89731 1.99053 1.87961 1.89985 1.86306 2.07372 2.14032 2.06914 2.09930 2.11448 2.06882 2.10638 2.07692 2.09988 2.10862 2.09268 2.08187 1.95665 1.88338 1.88478 1.91299 1.93097 1.89335 1.97595 1.89642 1.88519 1.91514 1.91589 1.87217 2.10025 2.08924 2.09367 2.09791 2.09011 2.09516 2.08406 2.09957 2.09955 1.94574 1.92029 1.92530 1.89703 1.88560 1.88852 1.94842 1.93125 1.91806 1.89282 1.88113 1.89048 -0.05225 3.12585 3.04752 -0.05756 -1.50086 0.60734 2.65073 1.67905 -2.49594 -0.45255 -1.77913 0.35322 2.37876 1.32090 -2.82994 -0.80439 -2.84443 -0.78483 1.29144 1.21432 -3.00927 -0.93300 2.44600 -0.04344 0.01218 -2.47725 -0.05532 -2.57698 2.52749 0.00583 -1.53188 1.60368 -2.72812 0.40744 0.93622 -2.21141 0.80317 -2.37526 2.00155 -1.17688 -1.65975 1.44499 -2.40413 0.09234 0.11066 2.60713 -1.42979 2.78300 0.76936 -2.68863 1.52416 -0.48948 1.06054 -1.00985 -3.02349 3.13769 0.00124 0.00188 -3.13457 -3.13197 0.01508 0.00361 -3.13254 -0.00493 -3.13858 3.13146 -0.00219 -0.00608 3.13855 3.13010 -0.00846 -1.02488 1.08110 -3.11983 -3.11586 -1.00988 1.07237 1.08017 -3.09704 -1.01478 -1.01585 1.09405 -3.10212 -3.13772 -1.02782 1.05920 1.09214 -3.08114 -0.99412 0.00246 -3.13653 3.13609 -0.00291 0.00300 -3.14120 3.14154 -0.00265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.003650 0.000654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.986473e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 9 9 12 13 7 26 27 5 6 8 9 6 7 19 20 21 22 23 10 11 14 24 15 25 17 28 29 18 30 31 16 32 16 33 34 35 36 37 38 39 40 1.281 1.3871 1.4863 1.4809 1.4744 1.0252 1.0295 1.5526 1.5428 1.5177 1.532 1.5312 1.525 1.0962 1.0943 1.0963 1.1084 1.1186 1.4218 1.4176 1.4106 1.096 1.4143 1.0964 1.5433 1.1031 1.1049 1.546 1.1001 1.1084 1.4156 1.096 1.4129 1.0961 1.0958 1.1057 1.1031 1.1056 1.1049 1.1029 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 12 7 7 26 5 5 6 6 8 4 4 6 6 7 4 4 5 5 20 3 3 3 5 5 22 4 4 10 1 1 2 8 8 14 8 8 15 2 2 2 17 17 28 2 2 2 18 18 30 10 10 16 11 11 16 14 14 15 12 12 12 35 35 36 13 13 13 38 38 39 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 17 17 17 18 18 18 18 18 18 12 13 13 26 27 27 8 9 8 9 9 7 19 7 19 19 20 21 20 21 21 5 22 23 22 23 23 10 11 11 2 4 4 14 24 24 15 25 25 17 28 29 28 29 29 18 30 31 30 31 31 16 32 32 16 33 33 15 34 34 35 36 37 36 37 37 38 39 40 39 40 40 117.6829 125.2703 117.0061 113.7962 109.7712 112.7704 117.0637 117.7779 120.2351 119.7223 112.7394 123.0552 113.4034 120.6708 116.5854 113.2461 119.2407 117.1593 118.8245 116.6832 114.1394 110.5397 108.7069 114.0478 107.6964 108.8544 106.7467 118.8152 122.6297 118.5543 120.2828 121.1478 118.5356 120.6861 118.9975 120.3157 120.814 119.9024 119.2829 112.1075 107.9089 107.9911 109.6066 110.6359 108.4805 113.2149 108.6563 108.0129 109.73 109.7716 107.2673 120.3347 119.705 119.9587 120.2011 119.7544 120.0443 119.4087 120.2962 120.2949 111.4827 110.025 110.3124 108.6908 108.0366 108.2039 111.6367 110.6536 109.897 108.4497 107.7801 108.3168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 13 9 9 9 13 13 13 9 9 9 12 12 12 26 26 26 27 27 27 8 8 9 9 8 8 9 9 5 5 6 6 9 9 5 5 6 6 8 8 7 7 19 19 4 4 4 6 6 6 19 19 19 4 4 11 11 4 4 10 10 8 8 24 24 8 8 25 25 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 10 10 32 32 11 11 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 1 4 1 4 17 28 29 17 28 29 18 30 31 18 30 31 5 22 23 5 22 23 7 19 7 19 20 21 20 21 10 11 10 11 10 11 1 2 1 2 1 2 20 21 20 21 3 22 23 3 22 23 3 22 23 14 24 14 24 15 25 15 25 16 32 16 32 16 33 16 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 15 34 15 34 14 34 14 -2.9994 179.0906 174.6027 -3.3072 -86.0103 34.7804 151.858 96.1869 -143.0224 -25.9448 -101.9404 20.2351 136.2896 75.6764 -162.1481 -46.0936 -162.9834 -44.9761 73.9856 69.571 -172.4217 -53.46 140.1478 -2.4861 0.7069 -141.927 -3.1692 -147.6539 144.8171 0.3325 -87.7156 91.9442 -156.2542 23.4056 53.6913 -126.6488 46.0299 -136.079 114.696 -67.4129 -95.0798 82.8113 -137.7517 5.2836 6.3368 149.3721 -81.924 159.452 44.0757 -154.0489 87.3271 -28.0491 60.7616 -57.8624 -173.2387 179.7819 0.0742 0.108 -179.5997 -179.4535 0.8589 0.2073 -179.4803 -0.283 -179.8284 179.4209 -0.1246 -0.3497 179.8241 179.3398 -0.4864 -58.7171 61.9458 -178.7491 -178.521 -57.8581 61.447 61.8942 -177.4429 -58.1378 -58.1978 62.6906 -177.7315 -179.7722 -58.8839 60.694 62.5813 -176.5304 -56.9525 0.1409 -179.7099 179.6851 -0.1656 0.1726 -179.9766 179.9983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:17,18,12,13,16,14,15,10,11,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,18.1/rA:40O1NNCCCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s2;s2;s10;s11;s14s15;s12;s13;s5;s6;s6;s7;s7;s10;s11;s3;s3;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329466 0.000000 3.385405 5.048893 0.000000 2.336985 2.472610 3.539349 0.000000 2.976241 3.601339 2.456243 1.494701 0.000000 3.483971 3.043838 3.849792 1.494445 1.500556 0.000000 2.917405 3.963813 1.470213 2.592052 1.485368 2.571066 0.000000 3.193234 3.306040 4.515057 1.482727 2.583217 2.560592 3.867537 0.000000 1.228271 1.399033 3.815482 1.495100 2.538734 2.541944 2.918525 2.502892 0.000000 3.301635 4.058151 4.697362 2.498987 3.400320 3.809902 4.455251 1.398628 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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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13244 0.85920 0.96827 0.85861 1.11857 1.21958 1.06974 0.37993 0.35775 0.24232 1.15914 0.83110 0.81458 0.69945 0.98812 0.98800 1.12090 0.14035 0.08933 0.28784 1.15943 0.83095 0.84886 0.79839 1.00390 0.93300 1.11370 0.23314 0.18842 0.39791 1.17407 0.81387 0.73450 0.47314 0.90878 0.91056 0.88063 -0.02695 0.05909 -0.06190 1.17418 0.81406 0.73739 0.51004 0.92285 0.85996 0.89775 0.10861 0.06206 0.10341 1.17411 0.81428 0.72516 0.63472 0.94836 0.90875 0.87371 0.29184 0.16948 0.12758 1.17427 0.81417 0.73425 0.63917 0.90761 0.86937 0.88427 0.17618 0.12732 0.13491 1.17433 0.81375 0.75681 0.40188 0.89454 0.80757 0.91646 -0.13538 0.12446 -0.19959 1.17445 0.81384 0.78649 0.29763 0.81766 0.83748 0.86495 0.17457 0.05359 0.09015 1.17434 0.81396 0.75196 0.55393 0.92416 0.79439 0.92004 0.07241 0.22578 0.18522 1.17433 0.81396 0.75049 0.53633 0.92326 0.80008 0.91859 0.06477 0.22005 0.22007 1.17426 0.81424 0.73501 0.61082 0.78843 0.94021 0.93380 0.05119 0.17923 0.15305 1.17425 0.81421 0.73558 0.62299 0.90988 0.87019 0.88560 0.13125 0.10057 0.13985 1.17438 0.81409 0.75503 0.51787 0.91974 0.78706 0.91906 0.02070 0.19494 0.13713 1.17437 0.81407 0.75376 0.51782 0.92166 0.79415 0.91273 0.06073 0.23713 0.08207 1.17438 0.81413 0.75483 0.52182 0.93226 0.79347 0.90120 0.15276 0.19517 0.00668 1.17422 0.81432 0.72931 0.66163 0.89792 0.92448 0.90285 0.16424 0.22215 0.17371 1.17421 0.81432 0.72822 0.66787 0.90905 0.90854 0.91091 0.17645 0.18605 0.18264 0.52058 0.22384 0.51896 0.23209 0.51667 0.24422 0.52360 0.29214 0.52117 0.23708 0.51584 0.19992 0.52246 0.24256 0.51293 0.24626 0.51264 0.22958 0.51433 0.22701 0.52054 0.26485 0.52421 0.20816 0.52148 0.26825 0.52065 0.24764 0.52175 0.24944 0.52096 0.24795 0.51530 0.27277 0.51435 0.25919 0.51355 0.26465 0.51509 0.27253 0.51247 0.23885 0.51403 0.27225 0.9390 -1.5469 -3.7487 4.1626 -97.7503 -98.8690 -111.8791 0.7528 -3.7363 -3.7385 5.0825 3.9638 -9.0463 0.7528 -3.7363 -3.7385 -24.6072 47.2515 -1.3150 25.0333 -2.3086 12.3876 -29.0044 -7.6552 -13.4516 -11.5027 -3106.8494 -1859.2597 -705.1499 57.6635 15.2403 75.2902 -42.3539 -4.3515 2.7263 -850.2199 -654.7353 -497.1414 23.2446 19.5808 -17.6637 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 0 224.17329999999987 AuxInfo=1/0/N:17,18,12,13,16,14,15,10,11,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,18.1/rA:40O1NNCCCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s2;s2;s10;s11;s14s15;s12;s13;s5;s6;s6;s7;s7;s10;s11;s3;s3;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314503 0.000000 2.943412 4.837877 0.000000 2.453233 2.510274 3.382611 0.000000 3.084427 3.781459 2.465222 1.552584 0.000000 3.603219 3.284025 3.857774 1.542763 1.531211 0.000000 3.026247 4.272815 1.474435 2.705356 1.524981 2.655643 0.000000 3.341954 3.279201 4.313648 1.517735 2.618831 2.653631 3.945614 0.000000 1.280990 1.387078 3.520260 1.532050 2.640984 2.659138 3.099392 2.539349 0.000000 3.381199 3.896035 4.381140 2.530857 3.433783 3.904870 4.488705 1.421808 3.045833 0.000000 4.674980 4.100926 5.552585 2.575523 3.518519 3.104590 4.998232 1.417591 3.700979 2.440885 0.000000 2.732374 1.486334 5.526395 3.870348 5.004461 4.659105 5.168432 4.608754 2.459427 4.943308 5.494867 0.000000 3.699984 1.480878 5.922748 2.978113 4.322530 3.340834 5.124373 3.449206 2.547389 4.365817 3.743012 2.530048 0.000000 4.713030 5.048674 5.639005 3.836871 4.699061 5.085494 5.821583 2.461374 4.381403 1.410595 2.819462 6.030038 5.308119 0.000000 5.717400 5.214785 6.592072 3.870155 4.762933 4.502969 6.224758 2.462455 4.864865 2.821874 1.414264 6.496608 4.815643 2.442243 0.000000 5.738923 5.620517 6.635179 4.368352 5.254551 5.334892 6.579706 2.851171 5.145871 2.451712 2.450856 6.734509 5.507006 1.415642 1.412881 0.000000 3.352594 2.513478 5.693204 4.615839 5.408608 5.043697 5.217437 5.678323 3.265170 6.146151 6.583039 1.543310 3.420130 7.352049 7.727384 8.071791 0.000000 4.552375 2.527427 6.952424 3.861000 5.362903 4.485907 6.330751 3.725825 3.510847 4.381960 3.738621 3.238464 1.545968 4.955682 4.404504 4.972365 4.457777 0.000000 3.876852 4.679362 2.772656 2.228039 1.096188 2.246908 2.201533 2.701201 3.506735 3.361344 3.423027 5.943561 5.120160 4.429109 4.475963 4.904347 6.458295 5.979094 0.000000 4.597274 4.057024 4.721753 2.286254 2.271082 1.094300 3.542341 2.864492 3.578632 4.225234 2.800047 5.496671 3.762871 5.194377 4.120992 5.159474 5.958687 4.708022 2.551726 0.000000 3.735293 3.166927 4.167562 2.264047 2.248104 1.096259 2.822951 3.565599 2.825167 4.775365 4.031219 4.376323 3.217803 6.013440 5.444715 6.299469 4.456066 4.599988 3.145387 1.838607 0.000000 4.128736 5.242246 2.109684 3.566373 2.140485 3.115311 1.108385 4.740790 4.142585 5.363462 5.625680 6.162795 5.956673 6.628640 6.843533 7.285573 6.075875 7.213502 2.502576 3.797989 3.213298 0.000000 2.785392 3.771903 2.183927 2.881980 2.163214 2.740471 1.118640 4.325718 2.836047 4.961231 5.375114 4.495957 4.679490 6.354576 6.685651 7.109073 4.298591 6.023943 3.103405 3.756605 2.488207 1.787286 0.000000 2.732242 3.849382 3.742697 2.710171 3.435143 4.188395 4.141872 2.175647 2.824218 1.095957 3.431751 4.675194 4.665230 2.179813 3.917800 3.446092 5.793519 4.843218 3.483961 4.736317 4.939008 5.094961 4.588186 0.000000 5.109645 4.216933 5.909285 2.801824 3.607377 2.775816 5.095952 2.182030 3.990465 3.438945 1.096383 5.668859 3.578213 3.915757 2.172336 3.438482 6.598877 3.757435 3.612489 2.180488 3.590940 5.598494 5.373446 4.342761 0.000000 3.676004 5.641573 1.025202 4.366537 3.369370 4.710107 2.108272 5.338810 4.386586 5.363570 6.569233 6.176718 6.781941 6.589936 7.604948 7.620298 6.150745 7.870147 3.641612 5.575598 4.888107 2.371167 2.624650 4.658724 6.895384 0.000000 2.127185 4.264682 1.029508 3.178725 2.751541 4.009882 2.064166 4.027226 2.960118 3.903909 5.382359 4.810271 5.485845 5.180315 6.371443 6.293422 5.111337 6.408921 3.189237 4.945037 4.314671 2.966751 2.448541 3.106238 5.851933 1.711119 0.000000 2.368488 2.105821 5.262092 4.068099 5.147199 5.112704 5.206755 4.677223 2.567742 4.694782 5.732130 1.103135 3.360869 5.744603 6.625876 6.635806 2.177449 3.846702 6.008104 6.004132 4.980095 6.265994 4.648895 4.228263 6.095180 5.872488 4.408312 0.000000 3.729415 2.108208 6.572543 4.586969 5.864600 5.348676 6.180176 5.101205 3.316686 5.431756 5.789405 1.104920 2.569408 6.346791 6.662674 6.915824 2.191939 2.840741 6.760661 6.055643 5.079803 7.164087 5.528050 5.297395 5.932548 7.257529 5.843364 1.791781 0.000000 3.933671 2.108440 5.659332 2.500672 3.707537 2.506034 4.700828 2.991627 2.662781 4.176256 3.076851 3.428753 1.100109 5.127882 4.286142 5.180825 4.161045 2.179117 4.422293 2.738662 2.506351 5.411213 4.392605 4.622817 2.689358 6.551898 5.392498 4.187187 3.636226 0.000000 4.366559 2.106379 6.567279 3.860745 5.034672 3.930590 5.662951 4.508562 3.317811 5.456618 4.743563 2.677976 1.108444 6.415940 5.828236 6.584939 3.151059 2.185864 5.916367 4.344353 3.511214 6.419478 5.040820 5.696955 4.421237 7.343881 6.168974 3.709110 2.554954 1.778427 0.000000 5.157012 5.755621 6.032200 4.703661 5.485662 6.035075 6.447727 3.450781 5.058673 2.173289 3.915439 6.559176 6.161655 1.095995 3.436887 2.180560 7.903521 5.742469 5.189374 6.219684 6.938924 7.275033 7.004662 2.506907 5.011749 6.908791 5.497902 6.108683 6.869431 6.092433 7.259537 0.000000 6.723894 6.009923 7.558581 4.750515 5.582618 5.144897 7.085978 3.451243 5.789422 3.917989 2.177234 7.305330 5.389736 3.438038 1.096132 2.179109 8.513189 4.873273 5.261366 4.569886 6.044005 7.621013 7.531976 5.013903 2.494540 8.565806 7.396359 7.527583 7.378222 4.793919 6.311921 4.346334 0.000000 6.754931 6.628378 7.622895 5.464105 6.316989 6.404435 7.633112 3.946990 6.205560 3.445050 3.445160 7.678706 6.461434 2.184040 2.181537 1.095822 9.063334 5.764997 5.899724 6.166058 7.373924 8.315897 8.190959 4.352466 4.343307 8.587399 7.274203 7.542522 7.781776 6.168693 7.520464 2.515768 2.514471 0.000000 4.082108 2.787741 6.214947 4.830768 5.592660 4.953099 5.494306 5.942655 3.705406 6.626863 6.666690 2.203203 3.247716 7.826713 7.866846 8.389343 1.105658 4.409558 6.664456 5.764165 4.206404 6.238280 4.521108 6.421770 6.501964 6.691534 5.767223 3.106596 2.567076 3.904530 2.658950 8.487852 8.549706 9.391549 0.000000 2.895567 2.789362 4.839467 4.361882 4.871852 4.738907 4.419070 5.586975 3.064769 6.028026 6.622472 2.182807 3.910924 7.330195 7.832095 8.146825 1.103127 5.102895 5.930714 5.748561 4.140939 5.237720 3.452573 5.560415 6.665259 5.191959 4.325890 2.501554 3.102079 4.441355 3.796123 7.861530 8.677037 9.177102 1.794739 0.000000 4.119260 3.465359 6.485469 5.645303 6.439421 6.142328 6.151460 6.637184 4.223474 6.974526 7.564654 2.188315 4.336481 8.125911 8.644341 8.900172 1.105578 5.174391 7.477465 7.061563 5.553858 7.008774 5.221581 6.545085 7.627383 6.852443 5.838946 2.530288 2.525575 5.172610 3.994593 8.584820 9.439143 9.852501 1.789342 1.789188 0.000000 4.767196 2.805481 7.434988 4.610373 6.124563 5.366551 6.938887 4.522469 3.934326 4.939529 4.699607 2.981741 2.206912 5.469656 5.261569 5.624135 4.257087 1.104895 6.796119 5.708284 5.393215 7.886463 6.544625 5.241488 4.825818 8.304371 6.777946 3.507482 2.270967 3.107835 2.564624 6.104727 5.765236 6.346237 4.316661 5.052422 4.765054 0.000000 4.402647 2.823550 6.658417 3.549738 5.083464 4.408990 6.177672 3.019480 3.417920 3.503828 2.995473 3.699787 2.192990 3.912336 3.471939 3.904738 5.066080 1.102900 5.537418 4.573683 4.775972 7.082236 6.057788 4.085799 3.280775 7.625009 6.100295 4.052073 3.474154 2.520347 3.104506 4.698313 4.031309 4.684339 5.180319 5.567781 5.809655 1.791223 0.000000 5.569780 3.470137 7.815394 4.578777 6.007778 4.938515 7.068785 4.370037 4.450687 5.158679 4.037873 4.191289 2.185522 5.593249 4.587073 5.344258 5.254515 1.105825 6.568542 4.947841 5.023070 7.864198 6.768231 5.754071 3.835406 8.744409 7.351826 4.894822 3.696488 2.522001 2.502747 6.436047 4.811015 6.045178 5.014351 5.944804 5.960232 1.786014 1.790479 0.000000 0.4965100 0.3559592 0.2633503 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58414 LenC2= 10800 LenP2D= 35072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.03D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -768.002701760513 -768.026631540114 -0.023929779601 -768.255182144699 -0.228550604586 -767.472643857792 0.782538286908 -768.343997309752 -0.871353451961 -768.416849152618 -0.072851842865 -768.420170434659 -0.003321282041 -768.420306164846 -0.000135730187 -768.420387769177 -0.000081604331 -768.420392341797 -0.000004572620 -768.420505632127 -0.000113290330 -768.420506038427 -0.000000406300 -768.420505902282 0.000000136145 -768.420506215266 -0.000000312984 -768.420506244148 -0.000000028882 -768.420506244402 -0.000000000254 -768.420506244444 -0.000000000042 -768.420506244464 -0.000000000020 -768.420506244 18 7.658279045953e+02 -4.578938550239e+03 1.649556997805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400094. IVT= 172294 IEndB= 172294 NGot= 4160749568 MDV= 3843044675 LenX= 3843044675 LenY= 3842994058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.69438851e-01 -6.08586177e-01 -1.47485778e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 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 0.026842432 0.017679698 0.052771835 -0.004507442 0.007214510 -0.007585327 -0.002190896 0.003040053 0.010866036 -0.018355160 -0.020525966 -0.005222778 0.008784099 0.016721572 0.005067049 0.009598389 0.000084471 -0.030992125 0.017299871 0.020405326 -0.006874044 0.002648619 0.002159484 -0.003171583 -0.010275820 -0.026412217 -0.023246246 0.000582025 0.005097931 0.011041210 -0.006725211 -0.005127932 -0.006447963 0.001409320 0.006659898 0.016175228 0.003056779 -0.003199107 -0.005395621 -0.002862856 0.002150616 0.008288896 -0.005829267 -0.003631851 -0.005837674 -0.014338189 -0.003714767 0.001391764 0.005405628 -0.000901267 -0.005911614 -0.004475159 -0.005720392 0.003462357 -0.009556358 0.002146281 0.001824733 -0.007700593 -0.005010706 -0.003579013 0.007022050 -0.003394833 0.000928138 0.007342099 -0.002004538 -0.017712293 -0.002381735 -0.006602941 0.005678417 0.006509625 0.002559106 0.002185610 0.006664217 0.000469558 -0.004732940 -0.010744515 0.006247544 -0.002627085 0.008297828 0.002407629 0.010056746 -0.000376417 0.001189661 0.007129286 -0.000498507 -0.006542643 0.001425033 -0.005026151 0.008258694 -0.004571579 0.005534418 -0.003967087 -0.004060384 -0.002724959 0.001659616 0.005935605 -0.003719736 -0.002982025 -0.005026933 -0.006850345 -0.001527514 0.001035441 -0.000321955 -0.003142600 -0.006991146 0.000230911 0.006163160 0.000442655 0.007313820 -0.002226712 0.001355877 0.003796308 -0.004197697 0.004379307 -0.004366577 0.003905956 0.002255625 -0.004510591 -0.005387965 -0.003710504 0.052771835 0.009772173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.463240940864 -768.463342409001 -0.000101468137 -768.463341908951 0.000000500049 -768.463295904922 0.000046004030 -768.463294006403 0.000001898519 -768.463296716742 -0.000002710339 -768.463296744228 -0.000000027485 -768.463296765306 -0.000000021078 -768.463296766116 -0.000000000810 -768.463296766286 -0.000000000170 -768.463296766320 -0.000000000034 -768.463296766 11 7.644712432820e+02 -4.538792107657e+03 1.630286290236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400094. IVT= 172294 IEndB= 172294 NGot= 4160749568 MDV= 3843044675 LenX= 3843044675 LenY= 3842994058 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.725696 -14.029886 -13.942200 -9.994623 -9.938196 -9.929062 -9.924937 -9.917021 -9.908391 -9.905762 -9.904289 -9.904039 -9.903799 -9.903292 -9.902741 -9.897979 -9.890705 -9.887463 -0.938638 -0.849089 -0.802245 -0.773172 -0.759580 -0.698941 -0.680348 -0.673525 -0.671261 -0.608236 -0.591428 -0.580154 -0.564792 -0.541674 -0.521635 -0.513852 -0.474122 -0.471960 -0.443629 -0.433093 -0.426721 -0.416149 -0.401852 -0.396553 -0.393879 -0.386339 -0.380103 -0.371992 -0.370105 -0.361649 -0.348813 -0.344208 -0.334521 -0.331119 -0.323473 -0.319549 -0.316032 -0.310206 -0.309403 -0.300453 -0.298719 -0.297342 -0.258897 -0.257537 -0.224240 -0.210711 -0.201907 -0.195099 -0.151908 -0.041804 -0.036997 -0.018978 0.061739 0.081284 0.083236 0.084594 0.093546 0.098016 0.099641 0.105234 0.106345 0.115313 0.123610 0.124048 0.129937 0.136141 0.143187 0.143906 0.150492 0.152925 0.161508 0.164064 0.167379 0.172338 0.176983 0.180589 0.186274 0.192539 0.196226 0.200659 0.205883 0.218909 0.222764 0.228212 0.239803 0.240794 0.247615 0.247954 0.259852 0.270092 0.276346 0.278729 0.284756 0.292056 0.299878 0.305425 0.309770 0.321377 0.324490 0.326373 0.335186 0.339050 0.350283 0.358560 0.367068 0.373008 0.374679 0.382866 0.389043 0.395826 0.400853 0.405605 0.416919 0.418416 0.426437 0.429540 0.436708 0.450916 0.456847 0.464318 0.468658 0.482965 0.490702 0.506214 0.510491 0.525359 0.527319 0.532041 0.544436 0.566222 0.588185 0.604649 0.612426 0.619392 0.625709 0.634616 0.649425 0.663816 0.676158 0.703940 0.726415 0.746493 0.767516 0.787061 0.823679 0.830048 0.868080 0.884226 0.897870 0.907759 0.917336 0.932263 0.936665 0.941872 0.952805 0.967614 0.987124 0.996240 1.010730 1.019360 1.029124 1.053114 1.055179 1.071874 1.093487 1.099097 1.107037 1.124551 1.133125 1.146563 1.159758 1.164911 1.177726 1.195136 1.202412 1.226350 1.242111 1.254889 1.275499 1.294227 1.330022 1.368197 1.386576 1.425309 1.496938 1.503458 1.564679 1.814638 22.312566 22.484872 22.512440 22.537567 22.565346 22.571058 22.591888 22.613951 22.626699 22.648173 22.652889 22.680592 22.692106 22.728847 22.788301 31.509881 31.543872 41.613496 29.117101 22.045865 22.049551 15.956668 15.958671 15.958698 15.955453 15.954595 15.959622 15.955687 15.954439 15.956135 15.956226 15.955844 15.956432 15.954196 15.956967 15.957187 2.382007 2.082307 1.491063 1.615017 1.648410 1.427338 1.597812 1.571950 1.598509 1.567040 1.544059 1.421958 1.459953 1.463200 1.470504 1.310279 1.297902 1.039007 1.173062 1.211960 1.226567 1.315004 1.252892 1.199381 1.195173 1.356699 1.192379 1.416975 1.216477 1.428494 1.161237 1.410825 1.172587 1.058947 1.380135 1.355540 1.270529 1.215927 1.202018 1.244912 1.345797 1.507337 1.314780 1.476132 1.133014 1.332223 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13247 0.85922 0.96230 0.88880 1.13278 1.19825 1.05555 0.39443 0.38735 0.30495 1.15923 0.83099 0.82113 0.71939 1.05332 0.97061 1.04203 0.25755 0.06127 0.21549 1.15933 0.83115 0.83270 0.78051 1.16703 0.99180 0.91344 0.51148 0.21703 0.17428 1.17419 0.81393 0.72199 0.54650 0.87639 0.90220 0.86003 0.00355 0.08501 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0.67936 0.86315 0.93220 0.91063 0.12699 0.23982 0.20504 1.17425 0.81437 0.72618 0.68321 0.89986 0.89653 0.91208 0.17457 0.17891 0.19351 0.51396 0.22096 0.51376 0.24797 0.51188 0.25461 0.51527 0.27752 0.51370 0.31182 0.51271 0.22104 0.51725 0.26008 0.50592 0.23965 0.48772 0.20427 0.50890 0.23363 0.51714 0.28154 0.51644 0.22347 0.51500 0.27341 0.51595 0.25853 0.51643 0.25959 0.51597 0.25656 0.51069 0.28299 0.50906 0.24009 0.50915 0.27401 0.51130 0.27940 0.50849 0.23652 0.50896 0.27781 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O 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 -0.316113 -0.131009 -0.578753 0.047279 -0.141411 -0.637085 -0.430426 0.445891 0.184937 -0.385348 -0.427492 -0.335789 -0.379466 -0.233549 -0.240048 -0.244727 -0.672349 -0.653455 0.265082 0.238278 0.233515 0.207204 0.174486 0.266252 0.222675 0.254429 0.308008 0.257468 0.201319 0.260092 0.211594 0.225528 0.223976 0.227469 0.206319 0.250854 0.216844 0.209298 0.254994 0.213229 0.00000 2.27571088e-01 -1.39034168e+00 -7.85939169e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5784 -3.5339 -1.9977 4.1004 -100.9740 -109.0911 -104.8246 0.6113 -2.2279 -0.0692 3.9892 -4.1279 0.1387 0.6113 -2.2279 -0.0692 -47.6076 -18.5263 26.6179 23.3879 -11.0058 15.0751 -22.2178 -0.9177 3.1244 -8.5742 -3115.8606 -2169.4925 -829.6143 73.0228 -8.2181 90.3287 51.1469 -2.6225 78.5323 -857.6918 -649.7023 -488.4807 26.7912 27.0536 -2.7251 0 -768.4632968 9.335E-9 5.096E-6 2.9658976,-3.0689874,0.1030898,0.45448,-1.6563618,-0.0514187 C01 [X(C15H22N2O1)] 0.2275711 -1.3903417 -0.7859392 @ 0.000001334 -0.000004108 0.000000533 -0.000008657 0.000010822 0.000004671 0.000003826 0.000004521 -0.000000249 -0.000025402 0.000010931 0.000000308 -0.000000860 -0.000008760 -0.000000207 0.000014849 -0.000004989 0.000000139 -0.000008012 0.000011405 0.000018535 0.000005779 -0.000004567 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0.000000400 -0.000000422 0.000003616 -0.000000566 0.000000690 0.000002679 -0.000001404 0.000001697 0.000003974 0.000000307 0.000000253 -0.000000145 -0.000000045 0.000001728 -0.000000493 0.000000890 0.000000483 -0.000000086 224.17329999999987 AuxInfo=1/0/N:17,18,12,13,16,14,15,10,11,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,18.1/rA:40O1NNCCCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s2;s2;s10;s11;s14s15;s12;s13;s5;s6;s6;s7;s7;s10;s11;s3;s3;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000065833 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:17,18,12,13,16,14,15,10,11,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,18.1/rA:40O1NNCCCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s2;s2;s10;s11;s14s15;s12;s13;s5;s6;s6;s7;s7;s10;s11;s3;s3;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9743.inp" -scrdir="/scratch/" chk=000065833-Freq.chk nprocshared=8 mem=31GB #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 000065833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 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 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 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 (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| 0.000160 0.000041 0.113755 0.027364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.755293e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1375.5712358943 224 520 224 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:17,18,12,13,16,14,15,10,11,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,18.1/rA:40O1NNCCCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s2;s2;s10;s11;s14s15;s12;s13;s5;s6;s6;s7;s7;s10;s11;s3;s3;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314503 0.000000 2.943412 4.837878 0.000000 2.453233 2.510274 3.382611 0.000000 3.084428 3.781459 2.465222 1.552584 0.000000 3.603220 3.284026 3.857774 1.542763 1.531211 0.000000 3.026247 4.272815 1.474436 2.705356 1.524982 2.655642 0.000000 3.341954 3.279201 4.313648 1.517735 2.618831 2.653631 3.945614 0.000000 1.280990 1.387078 3.520261 1.532050 2.640984 2.659138 3.099392 2.539349 0.000000 3.381199 3.896035 4.381141 2.530858 3.433784 3.904870 4.488706 1.421808 3.045834 0.000000 4.674979 4.100926 5.552585 2.575523 3.518518 3.104590 4.998232 1.417591 3.700979 2.440885 0.000000 2.732375 1.486334 5.526396 3.870348 5.004461 4.659105 5.168432 4.608754 2.459427 4.943308 5.494866 0.000000 3.699985 1.480878 5.922749 2.978113 4.322530 3.340835 5.124373 3.449207 2.547389 4.365818 3.743013 2.530048 0.000000 4.713029 5.048674 5.639005 3.836871 4.699061 5.085494 5.821583 2.461374 4.381403 1.410594 2.819462 6.030038 5.308119 0.000000 5.717400 5.214785 6.592072 3.870155 4.762933 4.502969 6.224759 2.462455 4.864865 2.821874 1.414265 6.496607 4.815644 2.442243 0.000000 5.738923 5.620517 6.635179 4.368353 5.254551 5.334893 6.579707 2.851171 5.145871 2.451712 2.450857 6.734509 5.507007 1.415642 1.412881 0.000000 3.352594 2.513478 5.693204 4.615838 5.408608 5.043697 5.217437 5.678323 3.265169 6.146152 6.583038 1.543310 3.420130 7.352048 7.727383 8.071791 0.000000 4.552375 2.527427 6.952425 3.861000 5.362903 4.485907 6.330751 3.725825 3.510847 4.381960 3.738620 3.238464 1.545968 4.955682 4.404504 4.972365 4.457776 0.000000 3.876852 4.679362 2.772656 2.228039 1.096187 2.246907 2.201533 2.701201 3.506735 3.361344 3.423027 5.943561 5.120160 4.429109 4.475963 4.904347 6.458294 5.979093 0.000000 4.597274 4.057024 4.721753 2.286254 2.271082 1.094300 3.542341 2.864493 3.578632 4.225234 2.800047 5.496671 3.762871 5.194377 4.120993 5.159475 5.958686 4.708022 2.551725 0.000000 3.735293 3.166927 4.167562 2.264047 2.248104 1.096259 2.822951 3.565599 2.825166 4.775366 4.031219 4.376323 3.217803 6.013440 5.444715 6.299470 4.456065 4.599988 3.145387 1.838608 0.000000 4.128736 5.242246 2.109684 3.566374 2.140486 3.115311 1.108385 4.740791 4.142586 5.363462 5.625680 6.162796 5.956674 6.628640 6.843533 7.285574 6.075875 7.213502 2.502576 3.797989 3.213298 0.000000 2.785393 3.771903 2.183927 2.881981 2.163215 2.740472 1.118639 4.325718 2.836047 4.961232 5.375114 4.495958 4.679490 6.354576 6.685652 7.109075 4.298591 6.023944 3.103405 3.756605 2.488208 1.787286 0.000000 2.732242 3.849382 3.742697 2.710171 3.435142 4.188395 4.141872 2.175647 2.824218 1.095957 3.431750 4.675194 4.665230 2.179813 3.917800 3.446092 5.793519 4.843218 3.483961 4.736317 4.939008 5.094961 4.588187 0.000000 5.109645 4.216933 5.909285 2.801824 3.607377 2.775817 5.095953 2.182030 3.990466 3.438946 1.096383 5.668859 3.578213 3.915757 2.172336 3.438483 6.598877 3.757434 3.612489 2.180489 3.590940 5.598495 5.373446 4.342761 0.000000 3.676004 5.641573 1.025202 4.366537 3.369370 4.710106 2.108272 5.338810 4.386586 5.363570 6.569232 6.176719 6.781941 6.589936 7.604948 7.620298 6.150745 7.870147 3.641611 5.575597 4.888106 2.371167 2.624649 4.658724 6.895384 0.000000 2.127185 4.264683 1.029508 3.178726 2.751542 4.009883 2.064167 4.027226 2.960119 3.903910 5.382359 4.810271 5.485845 5.180316 6.371443 6.293423 5.111338 6.408921 3.189237 4.945037 4.314671 2.966751 2.448542 3.106238 5.851934 1.711119 0.000000 2.368488 2.105820 5.262093 4.068099 5.147200 5.112704 5.206755 4.677223 2.567742 4.694782 5.732130 1.103134 3.360870 5.744603 6.625876 6.635806 2.177448 3.846702 6.008104 6.004132 4.980095 6.265994 4.648895 4.228264 6.095180 5.872488 4.408312 0.000000 3.729415 2.108207 6.572543 4.586968 5.864600 5.348676 6.180176 5.101205 3.316686 5.431756 5.789404 1.104920 2.569408 6.346791 6.662674 6.915824 2.191939 2.840741 6.760661 6.055643 5.079802 7.164087 5.528050 5.297395 5.932548 7.257529 5.843365 1.791781 0.000000 3.933672 2.108441 5.659332 2.500672 3.707537 2.506034 4.700828 2.991627 2.662781 4.176257 3.076850 3.428753 1.100109 5.127881 4.286142 5.180825 4.161045 2.179117 4.422292 2.738662 2.506351 5.411214 4.392606 4.622817 2.689358 6.551898 5.392499 4.187187 3.636226 0.000000 4.366560 2.106379 6.567279 3.860744 5.034672 3.930590 5.662951 4.508561 3.317811 5.456618 4.743562 2.677976 1.108443 6.415940 5.828236 6.584939 3.151059 2.185864 5.916366 4.344353 3.511214 6.419478 5.040820 5.696955 4.421237 7.343881 6.168974 3.709110 2.554954 1.778426 0.000000 5.157012 5.755621 6.032201 4.703661 5.485662 6.035075 6.447728 3.450780 5.058673 2.173288 3.915438 6.559176 6.161656 1.095994 3.436887 2.180560 7.903520 5.742469 5.189374 6.219684 6.938925 7.275034 7.004663 2.506908 5.011749 6.908791 5.497903 6.108683 6.869431 6.092433 7.259536 0.000000 6.723894 6.009923 7.558581 4.750515 5.582617 5.144896 7.085978 3.451243 5.789422 3.917989 2.177234 7.305330 5.389737 3.438038 1.096132 2.179109 8.513188 4.873273 5.261366 4.569886 6.044005 7.621013 7.531977 5.013903 2.494539 8.565805 7.396359 7.527583 7.378221 4.793919 6.311920 4.346333 0.000000 6.754930 6.628378 7.622895 5.464105 6.316988 6.404434 7.633112 3.946990 6.205560 3.445050 3.445159 7.678705 6.461434 2.184040 2.181536 1.095821 9.063333 5.764996 5.899724 6.166058 7.373924 8.315897 8.190959 4.352466 4.343306 8.587399 7.274203 7.542522 7.781775 6.168692 7.520463 2.515768 2.514470 0.000000 4.082108 2.787741 6.214947 4.830768 5.592660 4.953099 5.494305 5.942655 3.705405 6.626863 6.666690 2.203203 3.247716 7.826713 7.866846 8.389343 1.105658 4.409558 6.664456 5.764164 4.206403 6.238280 4.521108 6.421770 6.501964 6.691534 5.767223 3.106596 2.567077 3.904530 2.658950 8.487852 8.549706 9.391548 0.000000 2.895567 2.789362 4.839468 4.361882 4.871853 4.738908 4.419070 5.586975 3.064769 6.028026 6.622472 2.182807 3.910924 7.330195 7.832096 8.146825 1.103126 5.102895 5.930714 5.748561 4.140939 5.237720 3.452574 5.560416 6.665259 5.191959 4.325890 2.501554 3.102079 4.441356 3.796124 7.861530 8.677037 9.177101 1.794739 0.000000 4.119261 3.465359 6.485470 5.645303 6.439421 6.142328 6.151460 6.637184 4.223474 6.974526 7.564654 2.188315 4.336481 8.125911 8.644341 8.900172 1.105578 5.174391 7.477465 7.061563 5.553858 7.008774 5.221581 6.545086 7.627383 6.852443 5.838947 2.530288 2.525575 5.172610 3.994593 8.584820 9.439143 9.852500 1.789342 1.789188 0.000000 4.767196 2.805480 7.434988 4.610373 6.124563 5.366552 6.938887 4.522469 3.934326 4.939529 4.699607 2.981740 2.206911 5.469656 5.261569 5.624135 4.257086 1.104895 6.796118 5.708284 5.393215 7.886463 6.544626 5.241488 4.825818 8.304371 6.777947 3.507482 2.270967 3.107835 2.564624 6.104727 5.765236 6.346237 4.316661 5.052422 4.765054 0.000000 4.402647 2.823549 6.658417 3.549738 5.083463 4.408990 6.177672 3.019480 3.417920 3.503828 2.995473 3.699786 2.192990 3.912336 3.471939 3.904738 5.066080 1.102900 5.537417 4.573683 4.775972 7.082236 6.057788 4.085799 3.280775 7.625009 6.100295 4.052073 3.474154 2.520347 3.104506 4.698313 4.031309 4.684339 5.180319 5.567781 5.809655 1.791224 0.000000 5.569780 3.470137 7.815395 4.578777 6.007778 4.938515 7.068785 4.370037 4.450687 5.158680 4.037873 4.191289 2.185522 5.593248 4.587072 5.344258 5.254515 1.105826 6.568541 4.947841 5.023069 7.864198 6.768232 5.754072 3.835406 8.744408 7.351827 4.894823 3.696488 2.522001 2.502747 6.436046 4.811015 6.045177 5.014352 5.944804 5.960232 1.786014 1.790479 0.000000 C15H22N2O 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 0 224.17329999999987 AuxInfo=1/0/N:17,18,12,13,16,14,15,10,11,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,18.1/rA:40O1NNCCCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s2;s2;s10;s11;s14s15;s12;s13;s5;s6;s6;s7;s7;s10;s11;s3;s3;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4965099 0.3559592 0.2633503 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= 11628 NPrTT= 58414 LenC2= 10800 LenP2D= 35072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.03D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -768.076493828532 -768.046012733402 0.030481095129 -768.296210108676 -0.250197375273 -768.219658625765 0.076551482910 -768.430365694009 -0.210707068243 -768.462523794124 -0.032158100115 -768.463244664722 -0.000720870598 -768.463351498930 -0.000106834208 -768.463375625285 -0.000024126355 -768.463265363003 0.000110262282 -768.463264589035 0.000000773969 -768.463265941579 -0.000001352545 -768.463266032663 -0.000000091084 -768.463266117097 -0.000000084434 -768.463266125253 -0.000000008156 -768.463266125468 -0.000000000215 -768.463266125465 0.000000000004 -768.463266125491 -0.000000000026 -768.463266125 18 7.644715072278e+02 -4.538792560831e+03 1.630286551584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400470. IVT= 172670 IEndB= 172670 NGot= 4160749568 MDV= 3843044299 LenX= 3843044299 LenY= 3842993682 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239456. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 2.59D+02 7.97D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 5.32D+01 2.04D+00. 120 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 1.84D-01 4.40D-02. 120 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 3.49D-05 5.69D-04. 65 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 7.87D-09 8.10D-06. 4 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 7.86D-13 7.13D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 5.19D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 551 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.638 -14.861 166.532 -4.120 -10.742 158.542 314.294 -37.047 272.608 -3.205 -45.585 322.358 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2553.400S 2017-05-31T07:52:12.000+02:00 -18.72569 -14.02988 -13.94220 -9.99461 -9.93819 -9.92906 -9.92493 -9.91701 -9.90839 -9.90575 -9.90428 -9.90403 -9.90380 -9.90329 -9.90274 -9.89797 -9.89071 -9.88746 -0.93863 -0.84909 -0.80224 -0.77317 -0.75958 -0.69894 -0.68034 -0.67352 -0.67126 -0.60824 -0.59143 -0.58015 -0.56479 -0.54167 -0.52163 -0.51385 -0.47412 -0.47196 -0.44363 -0.43309 -0.42672 -0.41615 -0.40185 -0.39655 -0.39388 -0.38634 -0.38010 -0.37199 -0.37010 -0.36165 -0.34881 -0.34421 -0.33452 -0.33112 -0.32347 -0.31955 -0.31603 -0.31021 -0.30940 -0.30045 -0.29871 -0.29734 -0.25889 -0.25754 -0.22424 -0.21070 -0.20190 -0.19509 -0.15191 -0.04179 -0.03699 -0.01897 0.06175 0.08129 0.08326 0.08460 0.09355 0.09805 0.09965 0.10524 0.10636 0.11532 0.12362 0.12406 0.12993 0.13615 0.14320 0.14392 0.15051 0.15295 0.16151 0.16406 0.16738 0.17233 0.17699 0.18059 0.18628 0.19255 0.19622 0.20066 0.20588 0.21892 0.22279 0.22822 0.23983 0.24080 0.24763 0.24798 0.25987 0.27012 0.27636 0.27874 0.28477 0.29206 0.29989 0.30544 0.30979 0.32140 0.32451 0.32638 0.33521 0.33906 0.35030 0.35855 0.36707 0.37300 0.37468 0.38290 0.38905 0.39582 0.40085 0.40561 0.41693 0.41842 0.42644 0.42956 0.43672 0.45094 0.45686 0.46434 0.46868 0.48298 0.49071 0.50623 0.51051 0.52538 0.52734 0.53206 0.54447 0.56626 0.58822 0.60464 0.61246 0.61942 0.62572 0.63464 0.64943 0.66381 0.67616 0.70395 0.72644 0.74651 0.76752 0.78705 0.82371 0.83008 0.86807 0.88422 0.89787 0.90776 0.91735 0.93227 0.93668 0.94190 0.95281 0.96763 0.98714 0.99624 1.01074 1.01935 1.02913 1.05311 1.05519 1.07187 1.09349 1.09910 1.10704 1.12455 1.13314 1.14657 1.15977 1.16492 1.17774 1.19514 1.20242 1.22636 1.24211 1.25489 1.27551 1.29423 1.33002 1.36818 1.38657 1.42530 1.49693 1.50346 1.56470 1.81467 22.31257 22.48488 22.51244 22.53757 22.56535 22.57106 22.59190 22.61395 22.62670 22.64818 22.65289 22.68059 22.69211 22.72885 22.78831 31.50988 31.54388 41.61351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O 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 -0.316204 -0.131343 -0.578713 0.047084 -0.141272 -0.637109 -0.430605 0.446238 0.185358 -0.385503 -0.427624 -0.335690 -0.379453 -0.233531 -0.240052 -0.244738 -0.672291 -0.653352 0.265043 0.238269 0.233515 0.207232 0.174522 0.266345 0.222665 0.254422 0.308003 0.257422 0.201291 0.260075 0.211610 0.225518 0.223978 0.227473 0.206299 0.250826 0.216839 0.209278 0.254956 0.213219 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 N N C C C C C C C C C C C C C C C -0.316204 -0.131343 -0.016288 0.047084 0.123770 -0.165325 -0.048851 0.446238 0.185358 -0.119159 -0.204958 0.123023 0.092232 -0.008013 -0.016075 -0.017265 0.001673 0.024101 0.00000 -2.44233194e-01 -1.32613264e+00 8.85891056e-01 1.97637712e+02 -1.48609822e+01 1.66531505e+02 -4.12035697e+00 -1.07417819e+01 1.58541863e+02 -12.6445 -7.6060 -0.0003 -0.0002 0.0005 5.2392 15.0917 38.9900 45.4066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.7318 38.9110 45.3732 56.6704 70.5980 93.3135 113.7778 127.8246 151.2838 169.7202 187.5525 199.2783 217.0842 231.5796 255.9571 291.0284 312.0195 334.6281 352.5786 377.8981 402.2108 406.5750 434.5166 470.2747 482.0427 519.9993 559.9871 599.0482 616.1293 657.0879 701.6207 709.5278 744.8260 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