Gaussian 09 GINC-KIMIK2075 CBGUSER 000182440 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.1861999999998 0 1 AuxInfo=1/0/N:22,18,20,9,10,11,17,14,12,13,8,7,6,21,19,15,16,5,4,3,2,1/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:41OOOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s5s9;s6;s7;s11;s8;s2s12;s1s14s15;s13;s13;s3s17;s18;s4s19s20;s1;s6;s9;s9;s10;s10;s11;s11;s5;s12;s14;s17;s18;s20;s2;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26005.inp" -scrdir="/scratch/" chk=000182440.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182440 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R43 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 17 17 18 18 19 20 20 22 22 22 16 22 15 36 19 40 21 41 6 10 30 7 11 23 8 12 9 14 10 24 25 26 27 13 28 29 15 31 17 18 16 32 16 19 33 20 34 21 21 35 37 38 39 1.3832 1.4474 1.374 0.9968 1.3721 0.9913 1.3746 0.9898 1.501 1.49 1.0267 1.5188 1.5532 1.1255 1.4014 1.4089 1.5012 1.4104 1.5368 1.1059 1.1133 1.1117 1.1119 1.5023 1.1081 1.1121 1.3901 1.0898 1.4092 1.3977 1.3876 1.0858 1.4237 1.3922 1.0887 1.4031 1.0883 1.4229 1.3932 1.0868 1.0939 1.094 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 15 19 21 6 6 10 5 5 5 7 7 11 6 6 8 7 7 9 8 8 8 10 10 24 5 5 5 9 9 26 6 6 6 13 13 28 7 7 15 11 11 17 8 8 16 2 2 12 1 1 14 13 13 19 13 13 20 3 3 17 18 18 21 4 4 19 1 1 1 37 37 38 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 36 40 41 10 30 30 7 11 23 11 23 23 8 12 12 9 14 14 10 24 25 24 25 25 9 26 27 26 27 27 13 28 29 28 29 29 15 31 31 17 18 18 16 32 32 12 16 16 14 15 15 19 33 33 20 34 34 17 21 21 21 35 35 19 20 20 37 38 39 38 39 39 117.2862 110.7275 111.125 111.0272 114.1765 108.9552 110.101 113.7014 106.0261 110.7342 110.3581 107.1801 108.7837 122.3292 117.8361 119.8233 119.9712 120.6845 119.3437 110.2083 111.7084 108.9092 110.0359 109.5281 106.3554 108.3423 113.5173 107.6122 109.9495 110.1551 107.2213 111.3312 110.238 108.7638 110.5224 110.8553 104.9305 119.6907 121.3366 118.9728 119.6465 120.468 119.8846 119.3294 119.5844 121.0862 117.3506 122.3971 120.2521 127.3241 112.4771 120.1967 119.639 119.5519 120.8089 120.7994 120.1941 119.0063 123.638 116.1157 120.2458 119.5478 119.935 120.5171 116.0866 124.0303 119.883 110.1698 110.2554 101.7573 111.9761 111.1126 111.1214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 16 16 16 36 36 40 40 41 41 10 10 10 30 30 30 6 6 6 30 30 30 5 5 11 11 23 23 5 5 5 7 7 7 23 23 23 6 6 12 12 6 6 8 8 7 7 7 14 14 14 7 7 9 9 8 8 8 24 24 24 25 25 25 6 6 28 28 29 29 7 7 31 31 11 11 18 18 11 11 17 17 8 8 32 32 2 2 12 12 13 13 33 33 13 13 34 34 3 3 17 17 18 18 35 35 1 1 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 22 22 22 15 15 19 19 21 21 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 9 9 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 14 15 37 38 39 12 16 17 21 19 20 7 11 23 7 11 23 9 26 27 9 26 27 8 12 8 12 8 12 13 28 29 13 28 29 13 28 29 9 14 9 14 15 31 15 31 10 24 25 10 24 25 16 32 16 32 5 26 27 5 26 27 5 26 27 17 18 17 18 17 18 2 16 2 16 19 33 19 33 20 34 20 34 1 15 1 15 1 14 1 14 3 21 3 21 21 35 21 35 4 20 4 20 4 19 4 19 -2.3154 178.2048 63.0266 -61.0639 -179.0422 179.6112 -0.539 1.8518 -178.41 178.9765 -1.1387 -31.2464 -152.6721 89.4913 -154.7855 83.7889 -34.0478 61.289 -61.1425 -179.6261 -175.7923 61.7762 -56.7074 -0.6458 178.1238 118.3333 -62.8971 -123.3587 55.4109 -75.5168 161.452 46.9161 160.9327 37.9015 -76.6344 43.6113 -79.4199 166.0442 0.7636 -179.5148 -177.9822 1.7393 179.6238 -0.327 -1.5746 178.4746 29.0497 151.699 -91.1229 -150.6756 -28.0263 89.1518 -0.7049 179.3436 179.0184 -0.9331 -58.6318 65.9484 -176.0996 177.7419 -57.6779 60.2742 61.1669 -174.253 -56.3009 91.1103 -88.5339 -146.0215 34.3343 -30.1086 150.2472 -179.7448 0.4021 0.2072 -179.6459 -179.8957 -0.0739 -0.2494 179.5724 179.8223 -0.3399 0.1789 -179.9833 -179.9237 -0.4799 0.027 179.4708 0.308 -179.2133 -179.8465 0.6322 179.9112 0.1833 0.0917 -179.6362 -0.0403 179.8415 -179.88 0.0018 0.0966 -179.7933 179.8442 -0.0456 -179.9076 -0.0269 0.2113 -179.908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 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= 14535 NPrTT= 74439 LenC2= 12114 LenP2D= 38412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.05D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00294 0.00529 0.00764 0.01010 0.01066 0.01323 0.01529 0.01557 0.01763 0.01915 0.01932 0.01952 0.01997 0.02010 0.02020 0.02027 0.02029 0.02041 0.02054 0.02061 0.02082 0.02096 0.02109 0.02123 0.02128 0.02136 0.02155 0.03357 0.04224 0.04251 0.04720 0.05351 0.05527 0.05562 0.06180 0.06519 0.08129 0.08557 0.09036 0.09246 0.10023 0.10089 0.10581 0.12208 0.12819 0.15490 0.15595 0.15975 0.15999 0.16000 0.16000 0.16003 0.16009 0.16043 0.16129 0.16460 0.16776 0.18225 0.19851 0.21803 0.22381 0.22981 0.23202 0.23330 0.24084 0.24313 0.24648 0.24983 0.25034 0.25071 0.25144 0.25631 0.26726 0.27358 0.28000 0.28955 0.30252 0.31084 0.31829 0.32185 0.32308 0.32381 0.32414 0.32495 0.32789 0.33033 0.33046 0.33944 0.34324 0.34361 0.34894 0.34967 0.35011 0.35182 0.35324 0.38966 0.39396 0.40030 0.41312 0.41449 0.42702 0.43070 0.43730 0.44180 0.44964 0.45837 0.46249 0.47020 0.47562 0.48541 0.49057 0.49303 0.49510 0.49752 0.50292 0.50765 RFO step: Lambda=-1.81782874D-07. 1 2 3 0.00180915 0.00000116 0.00000000 0.00000165 0.00000157 0.00000157 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.67155 2.76330 2.64835 1.87802 2.65193 1.87074 2.65340 1.87040 2.79260 2.78573 1.94026 2.90156 2.95826 2.12098 2.68548 2.68432 2.87900 2.68619 2.90963 2.09315 2.09354 2.11374 2.08848 2.87424 2.08788 2.08794 2.64727 2.06846 2.68276 2.67578 2.65297 2.07057 2.68940 2.66856 2.07573 2.67088 2.07113 2.68787 2.66892 2.07554 2.09216 2.09207 2.07853 2.05000 1.88771 1.92033 1.92052 2.01188 1.94511 1.98778 1.93605 1.89263 1.94671 1.95553 1.86736 1.86493 2.12536 2.07618 2.08108 2.11103 2.08657 2.08525 1.92534 1.92247 1.92351 1.92587 1.88924 1.87654 1.88336 1.97468 1.89458 1.90683 1.92661 1.87801 1.96808 1.89808 1.87102 1.90933 1.93534 1.87941 2.11283 2.11816 2.05219 2.10704 2.11387 2.06204 2.10452 2.07451 2.10411 2.09904 2.09673 2.08742 2.21403 1.97548 2.09358 2.12252 2.07610 2.08456 2.10606 2.09085 2.08624 2.14907 2.04560 2.08851 2.10962 2.09261 2.08093 2.04904 2.15652 2.07761 1.93652 1.93618 1.84293 1.91370 1.91652 1.91693 -0.00771 -3.13396 1.07240 -1.05935 -3.13522 3.13952 -0.00420 0.02398 -3.11731 3.12883 -0.00697 -0.74954 -2.90399 1.33025 -3.05003 1.07870 -0.97025 1.17737 -0.93439 -3.01764 -2.82566 1.34577 -0.73748 0.13803 -3.04021 2.25591 -0.92232 -1.98884 1.11611 -1.02578 3.13648 1.10910 3.11471 0.99379 -1.03359 1.07481 -1.04611 -3.07349 0.01562 3.12948 -3.08923 0.02463 -3.13169 0.00435 -0.02580 3.11024 0.38522 2.51546 -1.70000 -2.72866 -0.59842 1.46931 -0.00423 -3.13620 3.11004 -0.02193 -0.92805 1.22552 -2.99585 -3.05628 -0.90272 1.15910 1.17782 -2.95180 -0.88998 1.65657 -1.46117 -2.51208 0.65337 -0.44174 2.72370 -3.13753 0.00618 0.00941 -3.13007 -3.11859 0.02590 -0.00016 -3.13885 3.11628 -0.03470 -0.00206 3.13014 -3.14087 -0.01555 -0.00907 3.11625 0.00257 -3.12486 -3.14114 0.01462 -3.13828 0.00300 0.00040 -3.14150 0.00143 3.13596 -3.13080 0.00373 0.00162 3.13770 -3.13968 -0.00360 3.13715 0.00144 0.00258 -3.13314 0.00005 -0.00003 0.00005 0.00002 0.00008 0.00001 0.00007 0.00001 0.00006 0.00005 0.00001 -0.00010 0.00007 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00005 0.00006 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00004 0.00000 -0.00006 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00005 0.00001 -0.00001 0.00004 -0.00006 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 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0.00111 0.00118 0.00118 -0.00006 -0.00008 -0.00016 -0.00078 -0.00080 -0.00088 -0.00054 -0.00019 -0.00056 -0.00021 -0.00058 -0.00023 -0.00110 -0.00099 -0.00117 -0.00111 -0.00100 -0.00118 -0.00111 -0.00100 -0.00117 0.00015 -0.00002 -0.00020 -0.00036 -0.00009 -0.00021 0.00025 0.00013 0.00037 0.00040 0.00047 0.00053 0.00057 0.00064 0.00025 0.00011 0.00008 -0.00006 -0.00047 -0.00040 -0.00030 -0.00043 -0.00036 -0.00027 -0.00049 -0.00042 -0.00032 0.00013 0.00002 0.00001 -0.00010 0.00025 0.00014 -0.00018 -0.00001 -0.00007 0.00011 -0.00003 -0.00011 0.00008 0.00000 -0.00003 -0.00003 -0.00014 -0.00014 -0.00020 -0.00001 -0.00005 0.00013 0.00023 0.00006 0.00005 -0.00011 0.00013 -0.00001 0.00021 0.00007 0.00012 0.00002 0.00012 0.00002 -0.00013 -0.00014 -0.00001 -0.00001 -0.00005 -0.00005 0.00005 0.00005 0.00011 -0.00002 0.00006 0.00001 0.00012 0.00000 0.00012 0.00001 -0.00005 0.00007 0.00000 -0.00006 0.00014 0.00007 0.00005 0.00006 0.00004 0.00000 0.00006 0.00000 -0.00001 -0.00007 -0.00004 0.00000 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0.00065 0.00115 0.00075 -0.00040 -0.00023 -0.00019 -0.00020 -0.00003 0.00000 -0.00029 -0.00012 -0.00008 -0.00038 -0.00032 0.00002 0.00008 0.00030 0.00041 -0.00008 0.00002 -0.00024 0.00000 0.00010 -0.00031 -0.00006 0.00004 -0.00003 0.00009 0.00004 0.00015 0.00013 0.00000 0.00017 -0.00005 -0.00018 -0.00001 -0.00004 -0.00017 0.00000 0.00151 0.00167 0.00138 0.00154 0.00138 0.00154 0.00017 0.00004 0.00007 -0.00006 0.00003 -0.00015 -0.00014 -0.00031 0.00004 -0.00010 0.00020 0.00006 0.00020 -0.00002 0.00008 -0.00014 -0.00031 -0.00011 -0.00017 0.00002 -0.00017 0.00006 0.00002 0.00024 -0.00018 -0.00003 -0.00004 0.00011 0.00013 0.00017 -0.00008 -0.00003 0.00014 0.00010 -0.00001 -0.00005 0.00017 -0.00007 0.00018 0.00005 0.00023 0.00003 0.00021 0.00003 0.00030 0.00023 0.00008 -0.00028 0.00013 -0.00005 0.00010 -0.00001 0.00002 -0.00007 0.00008 -0.00002 -0.00003 -0.00008 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00015 0.00016 -0.00001 0.00000 -0.00007 0.00006 -0.00001 -0.00010 0.00000 -0.00019 0.00009 0.00000 0.00001 0.00001 0.00000 -0.00016 -0.00033 -0.00028 -0.00023 -0.00035 -0.00013 -0.00003 -0.00013 0.00000 0.00006 -0.00002 0.00005 0.00006 0.00010 -0.00014 0.00004 -0.00009 -0.00003 0.00012 -0.00003 0.00001 0.00005 0.00023 -0.00037 0.00011 -0.00027 0.00000 -0.00003 0.00018 -0.00003 0.00014 -0.00007 -0.00008 -0.00005 -0.00014 0.00017 0.00018 -0.00003 -0.00007 0.00010 0.00022 -0.00019 -0.00002 -0.00004 0.00006 -0.00002 0.00001 0.00001 -0.00003 -0.00010 0.00000 0.00009 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00015 0.00010 0.00005 -0.00002 0.00006 -0.00003 0.00012 -0.00013 0.00001 0.00002 0.00006 -0.00004 -0.00005 0.00001 0.00000 -0.00045 -0.00042 0.00035 0.00035 0.00035 0.00011 0.00007 -0.00056 -0.00065 -0.00009 -0.00013 -0.00082 -0.00070 -0.00081 -0.00032 -0.00020 -0.00031 0.00069 0.00065 0.00048 0.00012 0.00008 -0.00008 0.00060 0.00055 0.00049 0.00044 0.00057 0.00053 -0.00150 -0.00122 -0.00136 -0.00131 -0.00103 -0.00118 -0.00139 -0.00111 -0.00126 -0.00023 -0.00033 -0.00018 -0.00029 0.00021 0.00019 0.00016 0.00015 0.00012 0.00040 0.00057 0.00023 0.00051 0.00068 0.00022 0.00019 0.00012 0.00009 -0.00034 -0.00039 -0.00013 -0.00048 -0.00054 -0.00028 -0.00053 -0.00059 -0.00032 0.00164 0.00169 0.00139 0.00144 0.00163 0.00168 -0.00002 0.00002 0.00000 0.00004 0.00000 -0.00026 -0.00006 -0.00031 0.00001 -0.00013 0.00006 -0.00008 0.00000 -0.00003 0.00003 0.00000 -0.00008 -0.00005 -0.00012 -0.00009 -0.00004 0.00005 0.00022 0.00031 -0.00006 -0.00001 0.00008 0.00013 0.00000 0.00004 -0.00008 -0.00005 0.00009 0.00005 0.00004 0.00000 2.67172 2.76323 2.64853 1.87807 2.65215 1.87076 2.65361 1.87044 2.79290 2.78595 1.94034 2.90128 2.95839 2.12093 2.68558 2.68431 2.87902 2.68611 2.90971 2.09313 2.09352 2.11366 2.08846 2.87423 2.08788 2.08792 2.64725 2.06848 2.68261 2.67594 2.65296 2.07057 2.68933 2.66862 2.07573 2.67078 2.07113 2.68768 2.66901 2.07554 2.09217 2.09208 2.07853 2.04984 1.88739 1.92005 1.92029 2.01154 1.94497 1.98775 1.93592 1.89263 1.94677 1.95551 1.86741 1.86498 2.12546 2.07603 2.08112 2.11095 2.08654 2.08537 1.92531 1.92248 1.92356 1.92611 1.88887 1.87665 1.88309 1.97468 1.89455 1.90700 1.92659 1.87816 1.96800 1.89801 1.87097 1.90919 1.93552 1.87959 2.11280 2.11809 2.05229 2.10725 2.11368 2.06201 2.10448 2.07457 2.10409 2.09905 2.09674 2.08739 2.21393 1.97548 2.09367 2.12251 2.07613 2.08453 2.10606 2.09086 2.08623 2.14892 2.04571 2.08856 2.10960 2.09266 2.08090 2.04916 2.15639 2.07762 1.93654 1.93624 1.84289 1.91366 1.91653 1.91693 -0.00816 -3.13438 1.07275 -1.05900 -3.13488 3.13963 -0.00413 0.02342 -3.11795 3.12874 -0.00710 -0.75036 -2.90469 1.32944 -3.05035 1.07850 -0.97056 1.17806 -0.93374 -3.01715 -2.82554 1.34585 -0.73756 0.13862 -3.03966 2.25640 -0.92188 -1.98826 1.11664 -1.02728 3.13527 1.10774 3.11340 0.99276 -1.03477 1.07342 -1.04722 -3.07475 0.01539 3.12915 -3.08941 0.02435 -3.13149 0.00454 -0.02564 3.11039 0.38534 2.51587 -1.69942 -2.72843 -0.59791 1.46999 -0.00401 -3.13601 3.11016 -0.02184 -0.92838 1.22513 -2.99597 -3.05677 -0.90326 1.15883 1.17729 -2.95239 -0.89030 1.65821 -1.45948 -2.51069 0.65481 -0.44011 2.72538 -3.13755 0.00620 0.00941 -3.13003 -3.11859 0.02563 -0.00021 -3.13917 3.11629 -0.03483 -0.00200 3.13006 -3.14087 -0.01559 -0.00904 3.11625 0.00249 -3.12491 -3.14126 0.01453 -3.13832 0.00305 0.00063 -3.14119 0.00137 3.13595 -3.13072 0.00386 0.00162 3.13774 -3.13976 -0.00365 3.13724 0.00148 0.00262 -3.13314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000020 0.005604 0.001809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.753928e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 17 17 18 18 19 20 20 22 22 22 16 22 15 36 19 40 21 41 6 10 30 7 11 23 8 12 9 14 10 24 25 26 27 13 28 29 15 31 17 18 16 32 16 19 33 20 34 21 21 35 37 38 39 1.4137 1.4623 1.4014 0.9938 1.4033 0.99 1.4041 0.9898 1.4778 1.4741 1.0267 1.5354 1.5654 1.1224 1.4211 1.4205 1.5235 1.4215 1.5397 1.1076 1.1079 1.1185 1.1052 1.521 1.1049 1.1049 1.4009 1.0946 1.4197 1.416 1.4039 1.0957 1.4232 1.4121 1.0984 1.4134 1.096 1.4224 1.4123 1.0983 1.1071 1.1071 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 16 15 19 21 6 6 10 5 5 5 7 7 11 6 6 8 7 7 9 8 8 8 10 10 24 5 5 5 9 9 26 6 6 6 13 13 28 7 7 15 11 11 17 8 8 16 2 2 12 1 1 14 13 13 19 13 13 20 3 3 17 18 18 21 4 4 19 1 1 1 37 37 38 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 36 40 41 10 30 30 7 11 23 11 23 23 8 12 12 9 14 14 10 24 25 24 25 25 9 26 27 26 27 27 13 28 29 28 29 29 15 31 31 17 18 18 16 32 32 12 16 16 14 15 15 19 33 33 20 34 34 17 21 21 21 35 35 19 20 20 37 38 39 38 39 39 117.4566 108.1581 110.0268 110.0377 115.2724 111.4465 113.8912 110.9276 108.4399 111.5381 112.0438 106.992 106.8524 121.7741 118.9562 119.2369 120.9534 119.5517 119.4761 110.314 110.1495 110.2092 110.3443 108.2457 107.5178 107.9084 113.1408 108.5516 109.2531 110.3868 107.6021 112.7625 108.7522 107.2018 109.3964 110.8869 107.6823 121.0563 121.3614 117.5817 120.7244 121.116 118.146 120.5802 118.8608 120.5567 120.2662 120.1335 119.6002 126.8544 113.1867 119.9532 121.6115 118.9517 119.4366 120.6683 119.797 119.5326 123.1326 117.2044 119.663 120.8725 119.8975 119.2288 117.4012 123.5595 119.0385 110.9545 110.9351 105.5921 109.6472 109.8085 109.8318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 16 16 16 36 36 40 40 41 41 10 10 10 30 30 30 6 6 6 30 30 30 5 5 11 11 23 23 5 5 5 7 7 7 23 23 23 6 6 12 12 6 6 8 8 7 7 7 14 14 14 7 7 9 9 8 8 8 24 24 24 25 25 25 6 6 28 28 29 29 7 7 31 31 11 11 18 18 11 11 17 17 8 8 32 32 2 2 12 12 13 13 33 33 13 13 34 34 3 3 17 17 18 18 35 1 1 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 16 16 22 22 22 15 15 19 19 21 21 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 9 9 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 14 15 37 38 39 12 16 17 21 19 20 7 11 23 7 11 23 9 26 27 9 26 27 8 12 8 12 8 12 13 28 29 13 28 29 13 28 29 9 14 9 14 15 31 15 31 10 24 25 10 24 25 16 32 16 32 5 26 27 5 26 27 5 26 27 17 18 17 18 17 18 2 16 2 16 19 33 19 33 20 34 20 34 1 15 1 15 1 14 1 14 3 21 3 21 21 35 21 35 4 20 4 20 4 19 4 -0.4418 -179.5629 61.4438 -60.6963 -179.635 179.881 -0.2409 1.374 -178.6086 179.2689 -0.3995 -42.9454 -166.3864 76.2176 -174.7541 61.8049 -55.5911 67.4584 -53.5364 -172.8978 -161.8984 77.1068 -42.2545 7.9083 -174.1913 129.2542 -52.8453 -113.9519 63.9486 -58.7729 179.7073 63.5467 178.4599 56.9402 -59.2205 61.5821 -59.9377 -176.0983 0.8948 179.306 -176.9999 1.4112 -179.4329 0.2493 -1.4783 178.2038 22.0714 144.1254 -97.4026 -156.3409 -34.2869 84.1851 -0.2425 -179.691 178.1923 -1.2562 -53.1731 70.2171 -171.6494 -175.1121 -51.7219 66.4116 67.484 -169.1258 -50.9923 94.9148 -83.7187 -143.9313 37.4352 -25.3098 156.0567 -179.7672 0.354 0.539 -179.3398 -178.6821 1.4837 -0.0089 -179.8431 178.5498 -1.9883 -0.118 179.344 -179.9587 -0.8912 -0.5196 178.548 0.1472 -179.0412 -179.9739 0.8378 -179.8102 0.172 0.0232 -179.9947 0.0819 179.6771 -179.3815 0.2138 0.0931 179.777 -179.8901 -0.2063 179.7455 0.0823 0.1476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.1861999999998 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O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S 1.13223 0.85948 0.93534 0.89415 0.98816 1.16313 1.30978 0.17744 0.37230 0.47572 1.13226 0.85949 0.94557 0.89271 1.08890 1.07596 1.30665 0.28122 0.32492 0.51953 1.13227 0.85945 0.94901 0.89075 1.17294 1.06170 1.23327 0.39604 0.27265 0.43683 1.13228 0.85945 0.94916 0.88993 1.06690 1.15662 1.24402 0.30838 0.34842 0.44512 1.15944 0.83085 0.83629 0.80386 0.93005 0.89770 1.19383 0.13664 0.09990 0.45154 1.17437 0.81395 0.72770 0.64271 0.88487 0.79916 0.90453 0.09348 0.02477 0.16856 1.17431 0.81381 0.74881 0.41072 0.90025 0.91998 0.79606 -0.16030 -0.15846 0.18475 1.17430 0.81381 0.74749 0.42198 0.90981 0.90882 0.79702 -0.17771 -0.13092 0.18504 1.17423 0.81414 0.72265 0.65648 0.89873 0.88410 0.90763 0.14575 0.15237 0.18929 1.17434 0.81426 0.73053 0.63505 0.83876 0.87848 0.90582 0.10452 0.16293 0.20101 1.17426 0.81401 0.72239 0.71890 0.87120 0.92591 0.88337 0.08264 0.27733 0.16942 1.17426 0.81400 0.74415 0.54783 0.91405 0.93758 0.80901 0.17681 0.15775 0.25991 1.17434 0.81394 0.75477 0.36947 0.90766 0.88309 0.81505 -0.18131 -0.17663 0.07258 1.17425 0.81397 0.74183 0.54460 0.93248 0.91254 0.82224 0.15097 0.17819 0.29488 1.17434 0.81390 0.76780 0.32058 0.95362 0.77593 0.84195 0.03135 0.02083 0.20027 1.17432 0.81393 0.76638 0.29037 0.76518 0.95180 0.86282 -0.04360 -0.00103 0.20930 1.17427 0.81403 0.74145 0.54766 0.90388 0.90956 0.84758 0.11303 0.28092 0.27495 1.17432 0.81405 0.74656 0.53907 0.91363 0.89920 0.82681 0.14462 0.16539 0.21352 1.17435 0.81394 0.77119 0.28862 0.88180 0.82995 0.85733 0.04175 0.00927 0.13959 1.17429 0.81411 0.74451 0.51429 0.91958 0.89216 0.84213 0.06665 0.14902 0.25063 1.17434 0.81399 0.77085 0.30261 0.77907 0.93000 0.86233 0.00477 0.06572 0.15193 1.17433 0.81427 0.75194 0.68014 0.81502 0.87045 0.96280 0.13497 0.14561 0.17752 0.51112 0.25737 0.51432 0.27992 0.50832 0.26161 0.51496 0.28757 0.51464 0.27407 0.51461 0.24811 0.50827 0.25205 0.50983 0.21335 0.51486 0.22205 0.51954 0.22735 0.51548 0.22229 0.51958 0.24363 0.51823 0.25803 0.47162 0.15152 0.51668 0.25594 0.51634 0.25518 0.51436 0.24470 0.48374 0.16116 0.48509 0.16148 4.1939 1.5685 0.2785 4.4863 -114.9457 -119.1172 -128.0025 12.4337 -8.7129 -5.9222 5.7428 1.5713 -7.3141 12.4337 -8.7129 -5.9222 335.4485 29.0992 11.7894 -45.5861 -45.0295 6.4276 -19.8299 8.2600 9.8936 39.7304 -10112.2403 -1727.3409 -361.8301 483.2807 -287.9714 11.8287 27.4630 123.7153 40.4485 -1733.8478 -1768.9655 -342.9000 -208.8527 14.1592 5.1835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:22,18,20,9,10,11,17,14,12,13,8,7,6,21,19,15,16,5,4,3,2,1/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:41OOOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s5s9;s6;s7;s11;s8;s2s12;s1s14s15;s13;s13;s3s17;s18;s4s19s20;s1;s6;s9;s9;s10;s10;s11;s11;s5;s12;s14;s17;s18;s20;s2;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.684772 0.000000 11.224898 10.293548 0.000000 12.211728 10.838064 2.710124 0.000000 6.515905 6.197903 5.237273 6.350170 0.000000 5.776443 4.975679 5.800084 6.533646 1.477781 0.000000 4.243745 3.735968 7.176954 8.038109 2.482410 1.535439 0.000000 3.794265 4.239131 7.848710 8.986430 2.822484 2.583612 1.421096 0.000000 5.063641 5.761732 7.420966 8.768157 2.437147 3.013281 2.562753 1.523501 0.000000 6.253040 6.459921 6.410219 7.535927 1.474143 2.493391 2.843758 2.514058 1.539711 0.000000 6.494546 5.274888 5.032094 5.783792 2.469404 1.565446 2.571467 3.745355 4.259652 3.821320 0.000000 3.671034 2.430131 8.041704 8.674506 3.798887 2.547001 1.420479 2.451360 3.857354 4.237442 3.061326 0.000000 7.990738 6.693125 3.772263 4.263305 2.960628 2.570313 3.929030 5.022744 5.228215 4.408071 1.520984 4.492675 0.000000 2.519986 3.727277 9.191742 10.351678 4.242279 3.879415 2.456153 1.421468 2.544179 3.807015 4.899387 2.816135 6.286361 0.000000 2.368201 1.401446 9.342116 10.066421 4.936417 3.847292 2.456284 2.837713 4.360509 5.104517 4.389598 1.400876 5.859460 2.447749 0.000000 1.413724 2.447859 9.859853 10.835765 5.113486 4.371670 2.836725 2.453971 3.840510 4.929321 5.159965 2.440782 6.638091 1.403892 1.423171 0.000000 8.862507 7.822761 2.475851 3.711831 3.269783 3.465371 4.811973 5.655692 5.543930 4.675953 2.556403 5.582233 1.419654 6.967022 6.894383 7.500557 0.000000 8.723399 7.137911 4.230625 3.764251 3.934922 3.367617 4.725534 5.940855 6.225734 5.256920 2.558170 5.078031 1.415960 7.173486 6.464597 7.398658 2.432455 0.000000 10.240067 9.127009 1.403340 2.415144 4.386475 4.694135 6.125154 6.962100 6.727306 5.686850 3.863328 6.888855 2.472080 8.308659 8.232879 8.867170 1.412144 2.828147 0.000000 10.117264 8.542455 3.704633 2.481680 4.897882 4.615745 6.052650 7.192668 7.297354 6.169763 3.857678 6.481474 2.458478 8.480108 7.872045 8.778070 2.806783 1.413368 2.442943 0.000000 10.816887 9.452593 2.411957 1.404118 5.099518 5.175189 6.662994 7.650047 7.529894 6.369746 4.381063 7.280990 2.860317 8.996293 8.669779 9.446280 2.450580 2.457816 1.422361 1.412333 0.000000 1.462275 4.146184 12.008723 13.177253 7.174776 6.687473 5.169864 4.355428 5.311100 6.668618 7.529105 4.894365 9.003857 2.935166 3.715297 2.458289 9.746279 9.829645 11.123773 11.195184 11.797922 0.000000 6.168921 5.140983 6.134684 6.410021 2.159023 1.122372 2.150474 3.238178 3.684127 2.924051 2.174646 2.834343 2.798930 4.440152 4.146677 4.806075 3.890581 3.107081 4.920128 4.317329 5.100896 7.143576 0.000000 5.105718 6.206279 8.368084 9.684193 3.406541 3.983549 3.401281 2.170375 1.107647 2.187106 5.320295 4.562156 6.270101 2.696238 4.834747 4.065147 6.585270 7.195582 7.714943 8.240098 8.484374 5.093795 4.492113 0.000000 5.464233 6.256092 7.153105 8.808221 2.723834 3.484883 3.138011 2.171292 1.107855 2.160136 4.424075 4.400778 5.348042 3.023404 4.875200 4.308678 5.428602 6.512729 6.619923 7.534118 7.595033 5.616788 4.354682 1.786883 0.000000 6.300785 6.433959 7.033214 7.805432 2.172609 2.772191 3.064061 2.841880 2.181199 1.118542 4.264744 4.304955 4.810784 4.004735 5.140848 5.017912 5.279657 5.399103 6.202691 6.299306 6.669379 6.747558 2.777092 2.468938 3.080777 0.000000 7.182085 7.536574 6.234205 7.529167 2.105039 3.420172 3.909090 3.473262 2.185792 1.105176 4.570551 5.317782 4.909416 4.682872 6.167725 5.900890 4.884153 5.778648 5.724032 6.501471 6.489220 7.461089 3.837851 2.574074 2.442973 1.794494 0.000000 6.271922 4.644223 5.822335 6.259378 3.419955 2.187093 2.780300 4.126074 4.945530 4.647959 1.104856 2.718832 2.156450 5.075440 4.009146 5.032033 3.385323 2.722467 4.577941 4.104038 4.871620 7.455892 2.483356 5.955577 5.201481 4.939566 5.504611 0.000000 6.354896 5.380857 5.049991 6.255063 2.707206 2.166666 2.774071 3.690713 4.155739 3.999721 1.104889 3.312451 2.175423 4.753413 4.458288 5.069019 2.692210 3.439063 4.090673 4.613365 4.887297 7.301650 3.073726 5.254846 4.056486 4.671806 4.663436 1.784113 0.000000 7.511839 7.031449 4.437863 5.448175 1.026740 2.085085 3.386367 3.840286 3.350861 2.110280 2.700445 4.603498 2.617158 5.261570 5.830341 6.103400 2.708556 3.467376 3.604840 4.199251 4.269802 8.194723 2.450899 4.236530 3.566628 2.633457 2.355370 3.704541 3.073057 0.000000 4.508392 2.625070 7.868800 8.231438 4.197845 2.763913 2.198690 3.454471 4.755992 4.883005 2.865423 1.094579 4.158807 3.910101 2.140210 3.418905 5.399000 4.518276 6.626174 5.923464 6.853934 5.829696 2.818017 5.524160 5.279570 4.898020 5.947082 2.169648 3.317692 4.828192 0.000000 2.815141 4.619922 9.818333 11.122550 4.856451 4.754460 3.442487 2.173633 2.724896 4.161956 5.827359 3.911688 7.160309 1.095698 3.445851 2.176124 7.715640 8.102107 9.034890 9.365516 9.796121 2.645255 5.333763 2.491084 3.068084 4.382919 4.859485 6.097939 5.604793 5.863974 5.005622 0.000000 8.575549 7.803582 2.727783 4.587197 3.128934 3.559981 4.710228 5.344943 5.121870 4.453368 2.750505 5.587690 2.175243 6.611014 6.796499 7.241048 1.098430 3.426872 2.173787 3.905212 3.444016 9.350677 4.250932 6.170824 4.805798 5.250341 4.577834 3.694631 2.459695 2.758099 5.579354 7.267592 0.000000 8.336586 6.547310 5.326256 4.651194 4.297008 3.407718 4.571432 5.889684 6.384421 5.504197 2.769207 4.671899 2.179105 7.012978 6.015781 7.071208 3.430862 1.095995 3.924040 2.173918 3.444417 9.524218 2.901163 7.302729 6.811141 5.479389 6.174984 2.553236 3.782998 4.007416 3.963883 8.001282 4.338561 0.000000 10.769110 9.047600 4.581287 2.733049 5.788642 5.408027 6.797908 7.985908 8.147918 6.981201 4.736446 7.109494 3.450803 9.239546 8.479791 9.459977 3.905100 2.179787 3.437084 1.098330 2.171616 11.895840 4.931401 9.046389 8.471385 6.974243 7.335840 4.819421 5.572806 5.097138 6.457048 10.151841 5.003525 2.501070 0.000000 2.125396 0.993806 11.139940 11.779909 6.890240 5.766944 4.410488 4.645729 6.140683 7.005803 6.147872 3.237857 7.599997 3.839810 1.954427 2.442480 8.679739 8.098650 10.010473 9.506888 10.388409 3.522824 5.976537 6.452716 6.606672 6.979466 8.057052 5.578472 6.169041 7.777967 3.585888 4.556712 8.588534 7.526894 10.027200 0.000000 2.126477 4.665877 12.104335 13.214417 7.070772 6.693327 5.229443 4.282354 5.059297 6.366419 7.727987 5.127612 9.143508 2.920086 4.083340 2.775430 9.883030 9.923065 11.220766 11.253910 11.860043 1.107123 7.055707 4.642154 5.498832 6.318727 7.110899 7.733462 7.598099 8.070350 6.104778 2.433735 9.521419 9.614993 11.929321 4.137001 0.000000 2.126201 4.674223 11.686491 13.062267 7.021407 6.686849 5.218909 4.275423 5.068659 6.532140 7.451863 5.125698 8.914345 2.915018 4.084100 2.769771 9.516446 9.869623 10.902429 11.211374 11.693537 1.107077 7.295837 4.885879 5.161181 6.783427 7.233049 7.486077 7.075298 8.047331 6.108964 2.439529 9.007267 9.679808 11.989411 4.146497 1.809847 0.000000 2.052480 4.540178 13.016935 14.151680 8.234773 7.675774 6.144610 5.420335 6.410422 7.757489 8.450682 5.710837 9.944830 4.006737 4.419968 3.340819 10.726286 10.733738 12.112423 12.117355 12.763222 1.099913 8.096239 6.178267 6.701697 7.806042 8.558817 8.289470 8.220288 9.252719 6.560018 3.740029 10.341121 10.373963 12.789296 3.734531 1.805784 1.806005 0.000000 10.892733 10.142592 0.989951 3.694146 5.036255 5.716850 6.982008 7.525441 7.032114 6.160212 4.976945 7.907179 3.939270 8.827772 9.141061 9.553036 2.526973 4.687228 1.975065 4.414767 3.246910 11.598952 6.218637 7.976714 6.632767 6.911296 5.932407 5.845103 4.793024 4.347739 7.841660 9.388758 2.353813 5.770183 5.376776 10.939678 11.721302 11.197409 12.609139 0.000000 12.587896 11.075862 3.693923 0.989774 6.893812 6.944284 8.442509 9.464299 9.324848 8.056661 6.226330 8.984077 4.722853 10.813311 10.380023 11.225516 4.422960 3.939950 3.249179 2.536067 1.975745 13.608313 6.674988 10.220849 9.458104 8.209563 8.112151 6.577204 6.815730 6.004279 8.457252 11.624778 5.383741 4.653938 2.363323 12.038461 13.628230 13.564852 14.562114 4.673627 0.000000 0.7367077 0.1080700 0.0989707 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= 246 246 246 247 247 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 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= 14535 NPrTT= 74439 LenC2= 12042 LenP2D= 38106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.18D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 242 244 244 245 245 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1013.14810054149 -1013.23461595614 -0.086515414658 -1013.46639957964 -0.231783623500 -1013.49334950201 -0.026949922363 -1013.51988371765 -0.026534215647 -1013.52258382687 -0.002700109215 -1013.52264448310 -0.000060656231 -1013.52266767429 -0.000023191194 -1013.52260624344 0.000061430855 -1013.52261358266 -0.000007339222 -1013.52261049895 0.000003083710 -1013.52261443113 -0.000003932182 -1013.52261453324 -0.000000102103 -1013.52261453370 -0.000000000464 -1013.52261453381 -0.000000000113 -1013.52261453380 0.000000000010 -1013.52261453 16 1.009447326708e+03 -5.824780244179e+03 2.072960135462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65002184e+00 6.17077702e-01 1.09571604e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007389214 -0.009842145 0.000184930 0.016109800 -0.020088583 0.000236678 -0.015796940 0.018732085 -0.007350406 -0.023014665 -0.003094463 0.006427662 0.010048377 0.000758364 0.008237572 -0.003326336 0.004538361 -0.000792763 -0.006368099 0.002191816 0.003806900 0.004134377 0.006568864 -0.001297094 -0.003808582 0.010039990 -0.004313636 -0.006134481 0.006145200 -0.006619093 0.004752887 -0.008186691 -0.008859327 -0.001507305 0.004353310 -0.000861645 0.007235551 0.002103636 -0.008942770 -0.001585740 0.001451531 -0.000009510 -0.006912835 0.007770719 0.000357944 -0.009793868 -0.012531081 0.002561120 0.002832448 -0.003499778 0.001658350 0.001568547 -0.006466340 0.004132885 0.000115662 -0.010177547 0.006508193 0.003910991 -0.001764266 0.000816572 0.006298927 0.007566389 -0.005301064 0.005658587 -0.013710774 0.001312948 0.000373245 0.000430070 -0.005891963 0.001249304 -0.000905058 0.001398576 -0.002739067 0.001914557 0.003574074 0.002393933 -0.001460393 0.002444855 0.000909082 -0.003010572 0.000218063 -0.001862479 -0.000098051 0.004026749 0.001439796 0.001299905 0.006516952 -0.004410645 0.000510856 -0.001372967 -0.000807559 -0.002958736 0.000806595 0.003579750 0.004910008 -0.000687200 0.001714065 0.004433751 -0.003506463 0.004264379 -0.003291279 0.000120137 -0.003416558 -0.005557949 0.003761047 -0.003950489 0.002502189 0.000358121 0.002852591 0.007379625 0.003604085 0.000882104 0.005848711 -0.006123245 0.006357996 0.006021757 -0.001917579 -0.000724194 -0.001640192 0.001160690 0.000088230 0.000812203 -0.000384974 0.023014665 0.006062121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1013.53470946480 -1013.53475876770 -0.000049302907 -1013.53475828837 0.000000479334 -1013.53475903732 -0.000000748955 -1013.53475905579 -0.000000018469 -1013.53475906687 -0.000000011075 -1013.53475906714 -0.000000000272 -1013.53475906717 -0.000000000025 -1013.53475906717 -0.000000000005 -1013.53475907 9 1.008649387820e+03 -5.787504055341e+03 2.054675671956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804158 -18.788794 -18.788691 -18.779813 -13.974136 -9.966057 -9.965214 -9.961005 -9.960227 -9.957468 -9.931004 -9.917323 -9.910308 -9.909600 -9.906323 -9.905219 -9.904957 -9.903549 -9.901263 -9.895455 -9.894010 -9.893272 -0.982280 -0.975338 -0.959177 -0.952941 -0.829485 -0.776302 -0.771140 -0.716372 -0.697769 -0.687143 -0.674798 -0.658184 -0.650249 -0.618250 -0.575483 -0.564259 -0.563385 -0.546746 -0.526384 -0.509271 -0.493919 -0.484413 -0.477191 -0.460607 -0.441916 -0.438405 -0.430253 -0.421109 -0.401354 -0.399263 -0.397601 -0.396209 -0.391725 -0.373973 -0.373281 -0.368234 -0.356844 -0.354598 -0.343205 -0.338344 -0.333006 -0.328224 -0.309571 -0.307235 -0.305978 -0.305304 -0.301136 -0.291895 -0.289538 -0.286115 -0.278249 -0.271446 -0.259231 -0.211963 -0.206392 -0.180690 -0.174961 -0.163892 -0.033306 -0.030976 -0.021851 -0.012746 0.019795 0.025095 0.043739 0.073576 0.081118 0.084850 0.089488 0.094209 0.099258 0.102335 0.109176 0.117688 0.124428 0.131646 0.134253 0.141928 0.149296 0.155437 0.159345 0.161090 0.163158 0.168117 0.171261 0.173538 0.182905 0.190038 0.198372 0.199654 0.201581 0.206731 0.214745 0.223279 0.229286 0.236370 0.241080 0.247577 0.257067 0.269361 0.279050 0.286027 0.287124 0.288477 0.301311 0.304788 0.308575 0.316474 0.324242 0.329883 0.331787 0.340294 0.346757 0.350186 0.352921 0.359429 0.367703 0.370193 0.376245 0.385925 0.390204 0.393123 0.395699 0.402549 0.406299 0.410510 0.416699 0.419389 0.425648 0.429632 0.434437 0.435197 0.449641 0.455458 0.466835 0.467472 0.484076 0.491201 0.502784 0.506664 0.512084 0.533731 0.540780 0.550226 0.560772 0.567154 0.590582 0.593406 0.607296 0.612290 0.625221 0.644850 0.651914 0.662614 0.679336 0.690102 0.700803 0.707120 0.725524 0.733237 0.734265 0.743712 0.760104 0.771847 0.788821 0.792163 0.810903 0.816013 0.830938 0.854133 0.863198 0.883013 0.893536 0.897342 0.919042 0.926092 0.931258 0.949656 0.969749 0.975680 0.982742 0.991585 1.014019 1.020483 1.032178 1.042363 1.046376 1.076328 1.084012 1.093766 1.112006 1.116859 1.126511 1.135201 1.148133 1.156467 1.160747 1.172505 1.194567 1.217106 1.240390 1.259437 1.306419 1.336509 1.342127 1.396088 1.415660 1.436863 1.457370 1.594543 1.727793 1.738506 1.742505 1.793036 22.277277 22.346179 22.505598 22.530741 22.543908 22.577395 22.586258 22.613465 22.638035 22.657457 22.686931 22.695844 22.702144 22.729709 22.742749 22.783518 22.818276 31.541104 41.524315 41.525557 41.531677 41.552332 29.116988 29.116876 29.116892 29.116989 22.048293 15.956206 15.956070 15.955128 15.958512 15.955035 15.958782 15.959011 15.955408 15.954825 15.954632 15.954090 15.953824 15.953405 15.954878 15.953228 15.955667 15.956281 2.473885 2.518483 2.649688 2.655202 1.660394 1.561479 1.622255 1.488688 1.719406 1.670393 1.715906 1.694902 1.606519 1.646273 1.566116 1.603303 1.622930 1.526503 1.653068 1.687522 1.501645 1.625934 1.683248 1.322269 1.475419 1.328034 1.366844 1.174794 1.309213 1.351954 1.264526 1.290827 1.310382 1.315003 1.379595 1.408665 1.228309 1.509552 1.427181 1.456196 1.562031 1.342802 1.844787 1.557629 1.927623 1.902399 1.870480 2.080274 1.874120 1.662264 1.735992 1.482312 1.460116 1.462914 1.465207 1.827720 1.780336 1.652162 1.520370 1.525708 1.651852 1.714674 1.902477 1.544070 1.446224 1.325056 1.408570 1.287962 1.729789 1.420578 1.693562 1.521392 1.413976 1.453978 1.472177 1.293353 1.328775 1.357688 1.549366 1.632330 1.283367 1.495513 1.621896 1.441974 1.531761 1.566053 1.300206 1.668089 1.858968 2.060609 1.529754 1.474487 1.731903 1.152282 1.569609 1.400666 1.563442 1.215990 1.418215 1.770368 1.284446 1.804806 1.529261 1.555180 1.503114 1.328997 1.502392 1.367966 1.628270 1.700815 1.464055 1.531082 2.042215 1.911162 1.839373 1.940966 1.812315 1.986946 2.330651 1.950044 1.672024 2.027080 1.911193 1.881232 2.241651 1.995098 1.966154 1.934296 2.284141 2.055603 2.086591 2.056161 1.779016 1.921917 2.100519 1.883565 1.839265 2.166194 1.994875 1.964167 2.036306 1.855161 1.975060 2.177306 2.273648 1.914122 2.501632 2.611399 2.593880 2.429710 3.118094 2.225423 2.795464 2.184241 2.406278 2.486150 2.574593 2.511554 2.491460 2.396937 2.335745 2.411793 2.388161 2.555129 2.379056 2.441242 2.706643 2.493934 2.644331 2.656332 2.478328 2.887876 2.711769 3.094554 2.786974 2.896364 2.990256 2.863986 2.955092 2.902244 2.563065 2.964645 2.914572 2.914197 2.840224 2.580830 2.746568 2.721400 2.935604 2.775083 2.837842 2.904047 2.783517 2.848481 2.878703 2.790391 2.844547 2.743839 2.776829 2.832357 2.962547 2.877264 2.749733 2.972468 2.831389 2.909070 2.999383 2.963900 2.984602 3.564147 5.042919 5.120903 5.070136 5.365989 57.409014 57.406184 57.390155 57.413433 57.411238 57.406078 57.409657 57.407052 57.405172 57.397359 57.392616 57.382624 57.398592 57.400076 57.397135 57.383198 57.387028 80.072535 105.844773 105.845879 105.845468 105.841092 1.008649387820D+03 PT4473.500S 2017-10-17T05:05:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.307733 -0.427199 -0.404911 -0.400269 -0.340103 -0.234109 0.370064 0.350361 -0.545374 -0.445698 -0.639432 -0.535345 0.567028 -0.565936 0.099430 0.210525 -0.607337 -0.437166 0.192210 -0.367381 0.144400 -0.527060 0.231512 0.205756 0.230072 0.197471 0.211292 0.237283 0.239672 0.276811 0.263097 0.253113 0.262223 0.236794 0.223747 0.376859 0.227384 0.228484 0.240942 0.355096 0.353427 0.00000 -9.96606 -9.96521 -9.96101 -9.96023 -9.95747 -9.93100 -9.91732 -9.91031 -9.90960 -9.90632 -9.90522 -9.90496 -9.90355 -9.90126 -9.89545 -9.89401 -9.89327 -0.98228 -0.97534 -0.95918 -0.95294 -0.82948 -0.77630 -0.77114 -0.71637 -0.69777 -0.68714 -0.67480 -0.65818 -0.65025 -0.61825 -0.57548 -0.56426 -0.56339 -0.54675 -0.52638 -0.50927 -0.49392 -0.48441 -0.47719 -0.46061 -0.44192 -0.43841 -0.43025 -0.42111 -0.40135 -0.39926 -0.39760 -0.39621 -0.39172 -0.37397 -0.37328 -0.36823 -0.35684 -0.35460 -0.34321 -0.33834 -0.33301 -0.32822 -0.30957 -0.30723 -0.30598 -0.30530 -0.30114 -0.29189 -0.28954 -0.28612 -0.27825 -0.27145 -0.25923 -0.21196 -0.20639 -0.18069 -0.17496 -0.16389 -0.03331 -0.03098 -0.02185 -0.01275 0.01980 0.02510 0.04374 0.07358 0.08112 0.08485 0.08949 0.09421 0.09926 0.10233 0.10918 0.11769 0.12443 0.13165 0.13425 0.14193 0.14930 0.15544 0.15935 0.16109 0.16316 0.16812 0.17126 0.17354 0.18291 0.19004 0.19837 0.19965 0.20158 0.20673 0.21475 0.22328 0.22929 0.23637 0.24108 0.24758 0.25707 0.26936 0.27905 0.28603 0.28712 0.28848 0.30131 0.30479 0.30858 0.31647 0.32424 0.32988 0.33179 0.34029 0.34676 0.35019 0.35292 0.35943 0.36770 0.37019 0.37624 0.38593 0.39020 0.39312 0.39570 0.40255 0.40630 0.41051 0.41670 0.41939 0.42565 0.42963 0.43444 0.43520 0.44964 0.45546 0.46684 0.46747 0.48408 0.49120 0.50278 0.50666 0.51208 0.53373 0.54078 0.55023 0.56077 0.56715 0.59058 0.59341 0.60730 0.61229 0.62522 0.64485 0.65191 0.66261 0.67934 0.69010 0.70080 0.70712 0.72552 0.73324 0.73427 0.74371 0.76010 0.77185 0.78882 0.79216 0.81090 0.81601 0.83094 0.85413 0.86320 0.88301 0.89354 0.89734 0.91904 0.92609 0.93126 0.94966 0.96975 0.97568 0.98274 0.99158 1.01402 1.02048 1.03218 1.04236 1.04638 1.07633 1.08401 1.09377 1.11201 1.11686 1.12651 1.13520 1.14813 1.15647 1.16075 1.17251 1.19457 1.21711 1.24039 1.25944 1.30642 1.33651 1.34213 1.39609 1.41566 1.43686 1.45737 1.59454 1.72779 1.73851 1.74251 1.79304 22.27728 22.34618 22.50560 22.53074 22.54391 22.57740 22.58626 22.61346 22.63803 22.65746 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1S|2S|41 H 1S|2S 1.13228 0.85946 0.93651 0.90472 0.98521 1.13910 1.31529 0.20335 0.36183 0.48501 1.13230 0.85945 0.94751 0.90022 1.06623 1.08543 1.30496 0.26286 0.35487 0.52139 1.13232 0.85941 0.95146 0.89981 1.16955 1.13941 1.14024 0.40055 0.36764 0.35151 1.13232 0.85941 0.95157 0.89870 1.03455 1.22217 1.19232 0.29880 0.42608 0.39052 1.15931 0.83103 0.82494 0.78663 0.93910 0.90904 1.20933 0.13886 0.09295 0.46924 1.17437 0.81398 0.72769 0.62570 0.87107 0.80644 0.90813 0.08697 0.01250 0.15987 1.17435 0.81383 0.74864 0.43798 0.89217 0.91253 0.78777 -0.12534 -0.19593 0.19344 1.17435 0.81384 0.74681 0.45142 0.89916 0.90090 0.78903 -0.15417 -0.12640 0.18885 1.17425 0.81414 0.72400 0.64679 0.89165 0.87748 0.91045 0.12599 0.16388 0.18866 1.17433 0.81426 0.73020 0.63670 0.85342 0.87761 0.89678 0.11339 0.15101 0.19225 1.17427 0.81405 0.72227 0.71273 0.85800 0.91459 0.90250 0.07277 0.23991 0.20323 1.17428 0.81403 0.74334 0.55734 0.90508 0.93847 0.80513 0.14341 0.16352 0.26570 1.17438 0.81397 0.75157 0.40568 0.89889 0.84306 0.84336 -0.16742 -0.05624 -0.06212 1.17429 0.81399 0.74170 0.55519 0.92250 0.90954 0.81509 0.13236 0.17308 0.29500 1.17437 0.81393 0.76563 0.34588 0.93849 0.77631 0.83952 0.02173 0.01826 0.20623 1.17437 0.81395 0.76460 0.32376 0.74886 0.95369 0.85441 -0.03444 -0.02428 0.21571 1.17432 0.81404 0.74104 0.56816 0.89400 0.87182 0.87277 0.11204 0.26693 0.27422 1.17436 0.81407 0.74678 0.55538 0.90405 0.86315 0.85424 0.12131 0.21007 0.18647 1.17440 0.81397 0.76881 0.31957 0.89533 0.80692 0.84297 0.03436 0.08216 0.07072 1.17433 0.81413 0.74424 0.52984 0.91476 0.85585 0.86175 0.08580 0.16845 0.20304 1.17439 0.81401 0.76860 0.33626 0.76224 0.89701 0.88810 0.00380 0.10738 0.10480 1.17435 0.81431 0.74877 0.68475 0.84119 0.82647 0.96431 0.15143 0.13073 0.18656 0.51223 0.27564 0.51340 0.28348 0.51073 0.25808 0.51262 0.29478 0.51675 0.26974 0.51487 0.27195 0.51098 0.25516 0.50370 0.20888 0.51308 0.23965 0.51539 0.24017 0.51209 0.23913 0.51574 0.24872 0.51344 0.27007 0.47339 0.14843 0.51161 0.26345 0.51148 0.26234 0.51295 0.24494 0.48532 0.16076 0.48592 0.16141 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.322773 -0.435224 -0.411901 -0.406450 -0.360401 -0.186720 0.360550 0.316206 -0.517307 -0.439949 -0.614308 -0.510287 0.554861 -0.532739 0.099639 0.209367 -0.589348 -0.429870 0.190780 -0.352189 0.143415 -0.522879 0.212135 0.203122 0.231196 0.192605 0.213503 0.213180 0.233860 0.287420 0.247268 0.244436 0.248776 0.235536 0.216490 0.378178 0.224941 0.226179 0.242117 0.353921 0.352665 0.00000 1.38316449e+00 7.50925487e-01 3.14167661e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5157 1.9087 0.7985 4.0793 -116.2192 -126.0884 -124.3330 17.9145 -12.4356 -6.9099 5.9943 -3.8748 -2.1195 17.9145 -12.4356 -6.9099 317.3493 38.2359 20.6293 -21.1834 -32.0353 48.4984 -39.2122 10.6471 12.2677 34.7068 -10316.1723 -1610.0097 -471.4069 765.6817 -614.3447 117.4355 -8.6555 193.6328 -27.2052 -2034.5770 -1791.3504 -321.1353 -180.8204 48.9482 19.3017 0 -1013.5347591 4.771E-9 3.666E-5 4.456623,-2.8808532,-1.5757698,13.3190288,-9.2455312,-5.137365 C01 [X(C17H19N1O4)] 1.3831645 0.7509255 0.3141677 @ 0.000078156 -0.000007510 0.000002191 -0.000019773 -0.000070786 0.000001332 -0.000064914 0.000050657 -0.000048786 -0.000074184 0.000016473 0.000008086 -0.000016614 0.000019412 -0.000029733 0.000092562 -0.000020537 0.000058302 -0.000075653 0.000020502 0.000021875 0.000048893 0.000017933 -0.000020162 0.000045854 0.000006207 -0.000012173 0.000010273 0.000036645 0.000079938 -0.000041087 -0.000051013 -0.000044682 -0.000008487 -0.000027624 -0.000004003 -0.000002007 0.000085909 -0.000092519 -0.000002396 0.000008496 0.000020159 0.000027851 0.000074416 -0.000019568 -0.000094615 0.000002191 0.000013189 0.000044675 -0.000038959 -0.000010755 -0.000045739 -0.000024050 0.000058136 -0.000001592 -0.000110341 0.000108001 0.000045715 -0.000047635 0.000027376 0.000079118 0.000071463 -0.000088577 -0.000034963 -0.000004364 -0.000002806 0.000010127 -0.000010557 -0.000007486 0.000007494 -0.000006383 -0.000014329 -0.000037689 0.000000332 0.000013962 -0.000009683 -0.000004187 -0.000025718 0.000001999 -0.000003214 -0.000002596 0.000006333 -0.000013548 0.000006132 0.000011902 0.000007640 0.000007686 -0.000009396 0.000006829 -0.000014976 -0.000024137 0.000004092 -0.000003651 0.000003989 -0.000005828 0.000002207 -0.000003217 0.000003490 0.000013940 0.000001595 -0.000001150 -0.000007830 -0.000002063 0.000005488 -0.000005902 0.000017758 0.000019919 0.000000631 0.000001923 -0.000001011 0.000000066 0.000004593 0.000003165 0.000004690 -0.000002078 -0.000002983 -0.000000702 0.000021156 0.000004379 0.000003060 0.000008320 -0.000013959 0.000005997 282.1861999999998 AuxInfo=1/0/N:22,18,20,9,10,11,17,14,12,13,8,7,6,21,19,15,16,5,4,3,2,1/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:41OOOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s5s9;s6;s7;s11;s8;s2s12;s1s14s15;s13;s13;s3s17;s18;s4s19s20;s1;s6;s9;s9;s10;s10;s11;s11;s5;s12;s14;s17;s18;s20;s2;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000182440 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1861999999998 0 1 AuxInfo=1/0/N:22,18,20,9,10,11,17,14,12,13,8,7,6,21,19,15,16,5,4,3,2,1/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:41OOOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s5s9;s6;s7;s11;s8;s2s12;s1s14s15;s13;s13;s3s17;s18;s4s19s20;s1;s6;s9;s9;s10;s10;s11;s11;s5;s12;s14;s17;s18;s20;s2;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26677.inp" -scrdir="/scratch/" chk=000182440-Freq.chk nprocshared=4 mem=3GB #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 000182440 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000241 0.000050 0.059294 0.021363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.514141e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1710.6442224959 258 604 258 80 80 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 0 282.1861999999998 AuxInfo=1/0/N:22,18,20,9,10,11,17,14,12,13,8,7,6,21,19,15,16,5,4,3,2,1/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:41OOOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s5s9;s6;s7;s11;s8;s2s12;s1s14s15;s13;s13;s3s17;s18;s4s19s20;s1;s6;s9;s9;s10;s10;s11;s11;s5;s12;s14;s17;s18;s20;s2;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.684772 0.000000 11.224898 10.293548 0.000000 12.211727 10.838063 2.710123 0.000000 6.515905 6.197902 5.237273 6.350170 0.000000 5.776443 4.975678 5.800085 6.533646 1.477781 0.000000 4.243746 3.735968 7.176954 8.038108 2.482409 1.535438 0.000000 3.794265 4.239131 7.848710 8.986429 2.822484 2.583611 1.421096 0.000000 5.063641 5.761732 7.420966 8.768156 2.437147 3.013281 2.562753 1.523501 0.000000 6.253040 6.459920 6.410220 7.535927 1.474143 2.493391 2.843757 2.514058 1.539711 0.000000 6.494546 5.274887 5.032095 5.783791 2.469404 1.565447 2.571467 3.745355 4.259652 3.821320 0.000000 3.671034 2.430130 8.041705 8.674506 3.798888 2.547001 1.420480 2.451361 3.857355 4.237442 3.061326 0.000000 7.990738 6.693124 3.772263 4.263305 2.960628 2.570313 3.929030 5.022743 5.228215 4.408071 1.520984 4.492675 0.000000 2.519986 3.727277 9.191743 10.351678 4.242279 3.879414 2.456153 1.421469 2.544179 3.807015 4.899387 2.816135 6.286361 0.000000 2.368201 1.401446 9.342117 10.066421 4.936418 3.847292 2.456284 2.837714 4.360510 5.104518 4.389598 1.400877 5.859460 2.447749 0.000000 1.413724 2.447858 9.859854 10.835765 5.113487 4.371670 2.836726 2.453972 3.840511 4.929321 5.159966 2.440782 6.638091 1.403892 1.423171 0.000000 8.862507 7.822761 2.475851 3.711830 3.269783 3.465372 4.811973 5.655693 5.543930 4.675953 2.556404 5.582234 1.419655 6.967022 6.894384 7.500558 0.000000 8.723399 7.137910 4.230626 3.764252 3.934922 3.367617 4.725533 5.940855 6.225734 5.256920 2.558170 5.078031 1.415960 7.173485 6.464597 7.398658 2.432456 0.000000 10.240067 9.127008 1.403341 2.415143 4.386474 4.694135 6.125154 6.962100 6.727305 5.686850 3.863328 6.888854 2.472080 8.308659 8.232879 8.867170 1.412143 2.828147 0.000000 10.117265 8.542454 3.704633 2.481680 4.897882 4.615745 6.052650 7.192668 7.297354 6.169763 3.857679 6.481474 2.458479 8.480108 7.872046 8.778071 2.806784 1.413369 2.442942 0.000000 10.816887 9.452592 2.411957 1.404117 5.099517 5.175189 6.662994 7.650047 7.529894 6.369746 4.381064 7.280990 2.860317 8.996293 8.669779 9.446280 2.450580 2.457816 1.422361 1.412332 0.000000 1.462274 4.146184 12.008724 13.177252 7.174776 6.687472 5.169863 4.355428 5.311101 6.668618 7.529105 4.894365 9.003856 2.935166 3.715296 2.458289 9.746279 9.829644 11.123772 11.195184 11.797921 0.000000 6.168921 5.140982 6.134685 6.410021 2.159023 1.122372 2.150474 3.238178 3.684127 2.924051 2.174646 2.834344 2.798930 4.440152 4.146678 4.806076 3.890582 3.107081 4.920128 4.317329 5.100896 7.143576 0.000000 5.105718 6.206278 8.368084 9.684193 3.406541 3.983548 3.401281 2.170374 1.107647 2.187106 5.320295 4.562156 6.270101 2.696237 4.834747 4.065147 6.585270 7.195582 7.714942 8.240098 8.484374 5.093794 4.492113 0.000000 5.464234 6.256092 7.153105 8.808220 2.723834 3.484883 3.138011 2.171292 1.107855 2.160136 4.424075 4.400778 5.348042 3.023405 4.875201 4.308679 5.428602 6.512729 6.619922 7.534118 7.595033 5.616788 4.354683 1.786883 0.000000 6.300786 6.433959 7.033214 7.805431 2.172610 2.772191 3.064061 2.841879 2.181199 1.118541 4.264745 4.304955 4.810785 4.004735 5.140849 5.017913 5.279658 5.399103 6.202690 6.299306 6.669380 6.747558 2.777093 2.468938 3.080777 0.000000 7.182085 7.536574 6.234205 7.529167 2.105040 3.420172 3.909090 3.473262 2.185791 1.105177 4.570552 5.317783 4.909417 4.682872 6.167726 5.900891 4.884154 5.778648 5.724032 6.501472 6.489220 7.461089 3.837851 2.574073 2.442973 1.794493 0.000000 6.271922 4.644223 5.822335 6.259378 3.419954 2.187093 2.780300 4.126074 4.945529 4.647958 1.104856 2.718832 2.156450 5.075440 4.009146 5.032033 3.385323 2.722466 4.577941 4.104038 4.871619 7.455892 2.483355 5.955576 5.201481 4.939566 5.504611 0.000000 6.354896 5.380856 5.049992 6.255063 2.707206 2.166666 2.774071 3.690714 4.155739 3.999721 1.104889 3.312451 2.175423 4.753414 4.458288 5.069019 2.692210 3.439064 4.090673 4.613366 4.887297 7.301650 3.073726 5.254846 4.056486 4.671807 4.663436 1.784113 0.000000 7.511839 7.031448 4.437864 5.448175 1.026740 2.085084 3.386366 3.840285 3.350861 2.110280 2.700445 4.603497 2.617158 5.261570 5.830341 6.103400 2.708556 3.467376 3.604840 4.199252 4.269803 8.194723 2.450899 4.236529 3.566628 2.633457 2.355370 3.704540 3.073057 0.000000 4.508392 2.625070 7.868800 8.231437 4.197845 2.763912 2.198690 3.454471 4.755992 4.883005 2.865422 1.094579 4.158806 3.910101 2.140210 3.418906 5.399000 4.518275 6.626173 5.923463 6.853933 5.829696 2.818017 5.524160 5.279570 4.898021 5.947082 2.169647 3.317692 4.828191 0.000000 2.815141 4.619922 9.818334 11.122549 4.856451 4.754460 3.442487 2.173633 2.724897 4.161956 5.827359 3.911689 7.160308 1.095698 3.445852 2.176125 7.715641 8.102107 9.034889 9.365517 9.796121 2.645255 5.333763 2.491083 3.068085 4.382919 4.859484 6.097938 5.604793 5.863974 5.005622 0.000000 8.575549 7.803581 2.727783 4.587196 3.128934 3.559981 4.710228 5.344943 5.121870 4.453368 2.750505 5.587690 2.175243 6.611015 6.796499 7.241048 1.098430 3.426872 2.173787 3.905212 3.444016 9.350677 4.250932 6.170824 4.805798 5.250341 4.577835 3.694630 2.459695 2.758099 5.579353 7.267591 0.000000 8.336586 6.547310 5.326256 4.651194 4.297007 3.407718 4.571432 5.889683 6.384421 5.504197 2.769207 4.671899 2.179105 7.012978 6.015782 7.071208 3.430862 1.095994 3.924039 2.173918 3.444416 9.524218 2.901162 7.302728 6.811141 5.479389 6.174984 2.553236 3.782998 4.007415 3.963883 8.001282 4.338560 0.000000 10.769110 9.047600 4.581287 2.733049 5.788642 5.408028 6.797908 7.985908 8.147917 6.981201 4.736447 7.109494 3.450803 9.239546 8.479792 9.459977 3.905100 2.179787 3.437083 1.098330 2.171615 11.895840 4.931401 9.046389 8.471385 6.974244 7.335840 4.819421 5.572807 5.097138 6.457048 10.151841 5.003525 2.501070 0.000000 2.125397 0.993806 11.139940 11.779909 6.890240 5.766944 4.410489 4.645729 6.140683 7.005803 6.147871 3.237857 7.599996 3.839810 1.954426 2.442480 8.679740 8.098650 10.010472 9.506888 10.388409 3.522824 5.976536 6.452716 6.606673 6.979466 8.057052 5.578472 6.169040 7.777967 3.585888 4.556713 8.588534 7.526894 10.027200 0.000000 2.126477 4.665878 12.104335 13.214416 7.070772 6.693326 5.229443 4.282354 5.059297 6.366418 7.727987 5.127612 9.143508 2.920086 4.083340 2.775430 9.883030 9.923065 11.220766 11.253910 11.860043 1.107123 7.055707 4.642153 5.498832 6.318727 7.110898 7.733461 7.598099 8.070349 6.104779 2.433735 9.521419 9.614992 11.929321 4.137002 0.000000 2.126201 4.674223 11.686492 13.062267 7.021408 6.686849 5.218909 4.275424 5.068660 6.532140 7.451863 5.125698 8.914346 2.915019 4.084100 2.769771 9.516446 9.869623 10.902429 11.211374 11.693537 1.107077 7.295837 4.885879 5.161182 6.783427 7.233049 7.486077 7.075298 8.047331 6.108964 2.439530 9.007268 9.679808 11.989411 4.146497 1.809848 0.000000 2.052481 4.540178 13.016935 14.151680 8.234774 7.675774 6.144610 5.420335 6.410423 7.757489 8.450683 5.710837 9.944830 4.006738 4.419968 3.340819 10.726287 10.733738 12.112423 12.117356 12.763222 1.099913 8.096240 6.178267 6.701698 7.806043 8.558817 8.289470 8.220288 9.252719 6.560019 3.740030 10.341122 10.373963 12.789297 3.734531 1.805785 1.806006 0.000000 10.892733 10.142591 0.989951 3.694145 5.036255 5.716850 6.982009 7.525441 7.032114 6.160213 4.976945 7.907180 3.939270 8.827772 9.141061 9.553036 2.526972 4.687229 1.975066 4.414767 3.246911 11.598952 6.218637 7.976714 6.632767 6.911296 5.932407 5.845103 4.793024 4.347740 7.841660 9.388759 2.353814 5.770183 5.376776 10.939678 11.721302 11.197410 12.609140 0.000000 12.587897 11.075862 3.693923 0.989774 6.893812 6.944285 8.442510 9.464300 9.324848 8.056661 6.226330 8.984077 4.722853 10.813312 10.380024 11.225516 4.422961 3.939951 3.249179 2.536067 1.975745 13.608313 6.674988 10.220849 9.458104 8.209564 8.112152 6.577205 6.815731 6.004279 8.457252 11.624778 5.383741 4.653938 2.363323 12.038461 13.628230 13.564853 14.562115 4.673627 0.000000 C17H19NO4 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 0 282.1861999999998 AuxInfo=1/0/N:22,18,20,9,10,11,17,14,12,13,8,7,6,21,19,15,16,5,4,3,2,1/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:41OOOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s5s9;s6;s7;s11;s8;s2s12;s1s14s15;s13;s13;s3s17;s18;s4s19s20;s1;s6;s9;s9;s10;s10;s11;s11;s5;s12;s14;s17;s18;s20;s2;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7367077 0.1080700 0.0989707 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= 14535 NPrTT= 74439 LenC2= 12042 LenP2D= 38106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.18D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 245 245 245 245 246 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1013.18172861627 -1013.25764207687 -0.075913460602 -1013.48196418720 -0.224322110329 -1013.51159700620 -0.029632818997 -1013.53167090002 -0.020073893825 -1013.53462956436 -0.002958664344 -1013.53469805253 -0.000068488169 -1013.53471510816 -0.000017055624 -1013.53476436842 -0.000049260258 -1013.53476932512 -0.000004956700 -1013.53476627334 0.000003051777 -1013.53477064908 -0.000004375743 -1013.53477073578 -0.000000086694 -1013.53477073651 -0.000000000730 -1013.53477073661 -0.000000000100 -1013.53477073661 -0.000000000005 -1013.53477073664 -0.000000000027 -1013.53477074 17 1.008649329725e+03 -5.787504098705e+03 2.054675775748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 5.41D+02 1.09D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.62D+02 2.15D+00. 123 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 5.13D-01 5.83D-02. 123 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.85D-04 1.48D-03. 83 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.48D-08 1.65D-05. 9 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 3.65D-12 2.15D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 2.44D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 587 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.849 7.075 195.871 -15.121 16.935 130.338 501.976 36.528 397.202 -29.891 55.889 234.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5180.200S 2017-10-17T05:27:03.000+02:00 -18.80416 -18.78879 -18.78869 -18.77981 -13.97414 -9.96605 -9.96521 -9.96100 -9.96023 -9.95747 -9.93100 -9.91733 -9.91031 -9.90960 -9.90633 -9.90522 -9.90495 -9.90355 -9.90126 -9.89546 -9.89401 -9.89327 -0.98228 -0.97534 -0.95917 -0.95294 -0.82949 -0.77630 -0.77114 -0.71637 -0.69777 -0.68714 -0.67480 -0.65818 -0.65025 -0.61825 -0.57548 -0.56426 -0.56338 -0.54675 -0.52638 -0.50927 -0.49392 -0.48441 -0.47719 -0.46061 -0.44192 -0.43840 -0.43025 -0.42111 -0.40135 -0.39926 -0.39760 -0.39621 -0.39172 -0.37397 -0.37328 -0.36823 -0.35684 -0.35460 -0.34320 -0.33834 -0.33301 -0.32822 -0.30957 -0.30723 -0.30598 -0.30530 -0.30113 -0.29189 -0.28954 -0.28611 -0.27825 -0.27144 -0.25923 -0.21196 -0.20639 -0.18069 -0.17496 -0.16389 -0.03330 -0.03098 -0.02185 -0.01274 0.01980 0.02510 0.04374 0.07357 0.08112 0.08485 0.08949 0.09421 0.09926 0.10233 0.10917 0.11769 0.12443 0.13165 0.13425 0.14193 0.14930 0.15544 0.15935 0.16109 0.16316 0.16812 0.17126 0.17353 0.18291 0.19004 0.19837 0.19965 0.20159 0.20673 0.21475 0.22328 0.22929 0.23638 0.24108 0.24758 0.25707 0.26936 0.27905 0.28603 0.28714 0.28848 0.30130 0.30479 0.30859 0.31648 0.32425 0.32988 0.33180 0.34029 0.34676 0.35018 0.35294 0.35944 0.36772 0.37020 0.37625 0.38593 0.39021 0.39312 0.39569 0.40255 0.40630 0.41051 0.41671 0.41940 0.42566 0.42963 0.43444 0.43520 0.44966 0.45546 0.46684 0.46747 0.48408 0.49120 0.50278 0.50667 0.51208 0.53372 0.54078 0.55022 0.56077 0.56715 0.59058 0.59341 0.60730 0.61229 0.62523 0.64484 0.65192 0.66264 0.67933 0.69010 0.70080 0.70712 0.72552 0.73323 0.73427 0.74369 0.76010 0.77185 0.78881 0.79216 0.81091 0.81602 0.83092 0.85413 0.86319 0.88301 0.89353 0.89734 0.91904 0.92609 0.93126 0.94966 0.96975 0.97569 0.98274 0.99159 1.01402 1.02049 1.03218 1.04236 1.04637 1.07633 1.08403 1.09376 1.11204 1.11686 1.12652 1.13521 1.14814 1.15647 1.16076 1.17251 1.19457 1.21711 1.24040 1.25944 1.30643 1.33652 1.34213 1.39608 1.41566 1.43686 1.45737 1.59455 1.72779 1.73851 1.74251 1.79304 22.27728 22.34618 22.50560 22.53074 22.54391 22.57739 22.58626 22.61346 22.63804 22.65746 22.68693 22.69584 22.70214 22.72971 22.74275 22.78352 22.81827 31.54110 41.52432 41.52556 41.53168 41.55233 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.322773 -0.435234 -0.411913 -0.406444 -0.360474 -0.186671 0.360669 0.316007 -0.517168 -0.439979 -0.614365 -0.510240 0.554806 -0.532873 0.099681 0.209389 -0.589337 -0.429858 0.190818 -0.352153 0.143392 -0.522864 0.212163 0.203104 0.231161 0.192631 0.213501 0.213193 0.233889 0.287417 0.247281 0.244461 0.248764 0.235543 0.216486 0.378179 0.224942 0.226171 0.242114 0.353919 0.352665 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N C C C C C C C C C C C C C C C C C -0.322773 -0.057055 -0.057993 -0.053779 -0.073057 0.025492 0.360669 0.316007 -0.082904 -0.033847 -0.167283 -0.262959 0.554806 -0.288412 0.099681 0.209389 -0.340573 -0.194316 0.190818 -0.135668 0.143392 0.170363 0.00000 -1.34873852e+00 7.78374702e-01 -3.88741840e-01 3.10849126e+02 7.07486477e+00 1.95871083e+02 -1.51205542e+01 1.69352349e+01 1.30337546e+02 -7.3066 -0.0005 0.0002 0.0005 3.4184 8.4496 22.4755 25.1746 37.1696 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 21.7616 25.1699 37.1074 58.9746 74.3484 99.9276 126.8919 146.5259 158.8190 176.9861 214.7844 223.1370 257.4802 268.2398 280.0232 294.3869 303.0939 332.8610 337.7419 350.2863 367.1137 390.8415 393.9650 429.8178 437.4105 441.2531 451.6201 479.0615 482.8984 508.9733 515.4472 540.7632 564.0373 589.0196 621.8142 649.1815 658.6780 709.6110 713.1977 724.4548 728.3261 749.8401 770.3264 787.1112 800.6974 843.7598 854.0426 873.0306 879.0728 909.7168 929.3740 934.3004 949.7085 979.3908 1012.9132 1037.6568 1062.9306 1069.5395 1109.3535 1117.7206 1137.8401 1148.2374 1156.6725 1157.2903 1176.4627 1181.4943 1185.6461 1189.5975 1195.2636 1215.9534 1240.8690 1249.7362 1250.7906 1274.0735 1285.4401 1289.3310 1303.7178 1312.0425 1323.2890 1333.0546 1377.5215 1402.6562 1405.0351 1420.4273 1436.9740 1443.1126 1445.9403 1455.6112 1459.0238 1465.4017 1476.5897 1477.1149 1508.2645 1515.7435 1600.2820 1604.8727 1630.1204 1634.0314 2818.5872 2869.5688 2964.6133 2972.9963 3007.6985 3028.4392 3039.9687 3053.2690 3071.0624 3109.5265 3113.3623 3126.0346 3136.8251 3140.3985 3153.4822 3469.0140 3519.6708 3572.5418 3576.7045 5.1591 4.5033 5.6450 4.3984 3.3801 5.1299 4.4405 5.5429 4.0891 3.3796 1.5069 5.1803 2.7208 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